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 2bjh_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHALGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PADEGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 2 S N -0.039 115.690 115.700 0.048 0.000 2.652 2 S HA 0.584 5.054 4.470 0.000 0.000 0.273 2 S C -1.127 173.566 174.600 0.156 0.000 1.172 2 S CA 0.581 58.853 58.200 0.121 0.000 1.009 2 S CB 1.443 64.731 63.200 0.147 0.000 1.094 2 S HN 0.958 nan 8.310 nan 0.000 0.471 3 T N 3.382 118.021 114.554 0.142 0.000 2.861 3 T HA 0.512 4.862 4.350 0.000 0.000 0.287 3 T C -0.926 173.759 174.700 -0.025 0.000 1.003 3 T CA -0.430 61.709 62.100 0.066 0.000 0.977 3 T CB 1.564 70.448 68.868 0.027 0.000 0.996 3 T HN 0.764 nan 8.240 nan 0.000 0.448 4 Q N 3.016 122.672 119.800 -0.240 0.000 2.257 4 Q HA 0.585 4.925 4.340 0.000 0.000 0.255 4 Q C -0.045 175.738 176.000 -0.362 0.000 0.920 4 Q CA -0.054 55.328 55.803 -0.701 0.000 0.927 4 Q CB 0.763 28.822 28.738 -1.133 0.000 1.229 4 Q HN 1.172 nan 8.270 nan 0.000 0.433 5 G N 3.398 112.029 108.800 -0.281 0.000 3.055 5 G HA2 -0.035 3.925 3.960 0.000 0.000 0.686 5 G HA3 -0.035 3.925 3.960 0.000 0.000 0.686 5 G C -0.759 174.150 174.900 0.014 0.000 1.087 5 G CA -0.276 44.760 45.100 -0.107 0.000 0.779 5 G HN 0.986 nan 8.290 nan 0.000 0.599 6 I N -0.842 119.775 120.570 0.078 0.000 3.042 6 I HA 0.891 5.061 4.170 0.000 0.000 0.310 6 I C 0.697 176.870 176.117 0.093 0.000 1.117 6 I CA -0.800 60.586 61.300 0.144 0.000 1.003 6 I CB 2.096 40.257 38.000 0.269 0.000 1.228 6 I HN 1.023 nan 8.210 nan 0.000 0.443 7 S N 0.774 116.532 115.700 0.097 0.000 2.569 7 S HA 0.032 4.502 4.470 0.000 0.000 0.274 7 S C 0.722 175.361 174.600 0.065 0.000 1.353 7 S CA 0.037 58.273 58.200 0.061 0.000 1.023 7 S CB 1.061 64.298 63.200 0.060 0.000 0.876 7 S HN 0.813 nan 8.310 nan 0.000 0.540 8 E N 0.651 120.870 120.200 0.031 0.000 2.268 8 E HA -0.059 4.291 4.350 0.000 0.000 0.195 8 E C 1.010 177.656 176.600 0.076 0.000 0.995 8 E CA 1.231 57.653 56.400 0.038 0.000 0.836 8 E CB -0.307 29.392 29.700 -0.001 0.000 0.763 8 E HN 0.754 nan 8.360 nan 0.000 0.491 9 D N -0.793 119.632 120.400 0.043 0.000 2.085 9 D HA -0.117 4.523 4.640 0.000 0.000 0.199 9 D C 1.675 177.968 176.300 -0.013 0.000 0.981 9 D CA 0.770 54.776 54.000 0.011 0.000 0.834 9 D CB -0.240 40.565 40.800 0.008 0.000 0.992 9 D HN 0.146 nan 8.370 nan 0.000 0.457 10 L N -0.118 121.109 121.223 0.008 0.000 2.083 10 L HA -0.161 4.179 4.340 0.000 0.000 0.209 10 L C 2.041 178.858 176.870 -0.089 0.000 1.083 10 L CA 1.547 56.355 54.840 -0.052 0.000 0.752 10 L CB -0.791 41.276 42.059 0.014 0.000 0.899 10 L HN 0.149 nan 8.230 nan 0.000 0.433 11 Y N 0.457 120.687 120.300 -0.118 0.000 2.114 11 Y HA -0.292 4.258 4.550 0.000 0.000 0.284 11 Y C 2.351 178.087 175.900 -0.274 0.000 1.143 11 Y CA 2.334 60.330 58.100 -0.173 0.000 1.135 11 Y CB -0.566 37.831 38.460 -0.105 0.000 0.980 11 Y HN 0.387 nan 8.280 nan 0.000 0.499 12 N N -0.282 118.332 118.700 -0.145 0.000 2.104 12 N HA -0.274 4.466 4.740 0.000 0.000 0.190 12 N C 1.994 177.290 175.510 -0.357 0.000 1.024 12 N CA 1.306 54.210 53.050 -0.244 0.000 0.853 12 N CB -0.286 38.146 38.487 -0.091 0.000 1.008 12 N HN 0.295 nan 8.380 nan 0.000 0.424 13 R N 1.298 121.614 120.500 -0.307 0.000 2.096 13 R HA -0.033 4.307 4.340 0.000 0.000 0.235 13 R C 1.914 177.940 176.300 -0.456 0.000 1.127 13 R CA 0.941 56.821 56.100 -0.366 0.000 0.968 13 R CB -0.163 29.942 30.300 -0.325 0.000 0.861 13 R HN 0.213 nan 8.270 nan 0.000 0.440 14 L N -0.130 120.831 121.223 -0.437 0.000 2.141 14 L HA -0.096 4.244 4.340 0.000 0.000 0.209 14 L C 2.241 178.860 176.870 -0.419 0.000 1.094 14 L CA 0.632 55.296 54.840 -0.294 0.000 0.763 14 L CB -0.244 41.681 42.059 -0.223 0.000 0.908 14 L HN 0.085 nan 8.230 nan 0.000 0.437 15 V N -0.297 119.135 119.914 -0.804 0.000 2.453 15 V HA -0.233 3.887 4.120 0.000 0.000 0.247 15 V C 2.469 178.254 176.094 -0.516 0.000 1.048 15 V CA 1.602 63.419 62.300 -0.805 0.000 1.049 15 V CB -0.335 30.969 31.823 -0.865 0.000 0.672 15 V HN 0.470 nan 8.190 nan 0.000 0.457 16 E N -0.115 119.818 120.200 -0.445 0.000 2.031 16 E HA -0.229 4.121 4.350 0.000 0.000 0.193 16 E C 2.281 178.653 176.600 -0.381 0.000 0.994 16 E CA 1.394 57.567 56.400 -0.377 0.000 0.800 16 E CB -0.054 29.448 29.700 -0.329 0.000 0.752 16 E HN 0.338 nan 8.360 nan 0.000 0.447 17 M N 0.257 119.647 119.600 -0.352 0.000 2.279 17 M HA -0.088 4.392 4.480 0.000 0.000 0.264 17 M C 2.265 178.325 176.300 -0.400 0.000 1.062 17 M CA 1.190 56.359 55.300 -0.219 0.000 1.099 17 M CB -1.094 31.449 32.600 -0.095 0.000 1.394 17 M HN 0.171 nan 8.290 nan 0.000 0.426 18 A N -0.124 122.243 122.820 -0.754 0.000 1.872 18 A HA -0.107 4.213 4.320 0.000 0.000 0.214 18 A C 2.321 179.406 177.584 -0.832 0.000 1.187 18 A CA 2.088 53.356 52.037 -1.281 0.000 0.614 18 A CB -1.091 17.436 19.000 -0.789 0.000 0.826 18 A HN 0.437 nan 8.150 nan 0.000 0.442 19 T N 0.697 114.810 114.554 -0.736 0.000 2.665 19 T HA -0.184 4.166 4.350 0.000 0.000 0.268 19 T C 1.806 176.041 174.700 -0.774 0.000 1.035 19 T CA 1.740 63.259 62.100 -0.968 0.000 1.151 19 T CB -0.500 67.878 68.868 -0.817 0.000 0.862 19 T HN 0.408 nan 8.240 nan 0.000 0.438 20 I N 0.822 121.101 120.570 -0.485 0.000 2.127 20 I HA -0.204 3.966 4.170 0.000 0.000 0.241 20 I C 2.801 178.789 176.117 -0.216 0.000 1.075 20 I CA 1.108 62.233 61.300 -0.292 0.000 1.334 20 I CB -0.440 37.440 38.000 -0.201 0.000 1.040 20 I HN 0.195 nan 8.210 nan 0.000 0.405 21 S N 0.136 115.698 115.700 -0.229 0.000 2.359 21 S HA -0.220 4.250 4.470 0.000 0.000 0.224 21 S C 1.900 176.463 174.600 -0.062 0.000 1.035 21 S CA 1.262 59.409 58.200 -0.089 0.000 1.018 21 S CB -0.244 62.907 63.200 -0.082 0.000 0.876 21 S HN 0.429 nan 8.310 nan 0.000 0.448 22 Q N 0.314 119.962 119.800 -0.253 0.000 2.369 22 Q HA 0.131 4.471 4.340 0.000 0.000 0.206 22 Q C 2.098 178.188 176.000 0.150 0.000 0.963 22 Q CA 0.893 56.624 55.803 -0.119 0.000 0.894 22 Q CB -0.339 28.128 28.738 -0.452 0.000 0.965 22 Q HN 0.580 nan 8.270 nan 0.000 0.475 23 A N 0.431 123.268 122.820 0.029 0.000 2.169 23 A HA 0.206 4.526 4.320 0.000 0.000 0.212 23 A C 2.158 179.829 177.584 0.145 0.000 1.153 23 A CA 0.911 53.110 52.037 0.270 0.000 0.756 23 A CB -0.133 18.966 19.000 0.165 0.000 0.813 23 A HN 0.285 nan 8.150 nan 0.000 0.471 24 A N -1.266 121.619 122.820 0.107 0.000 2.067 24 A HA -0.020 4.300 4.320 0.000 0.000 0.219 24 A C 1.792 179.476 177.584 0.168 0.000 1.158 24 A CA 1.063 53.191 52.037 0.152 0.000 0.661 24 A CB -0.710 18.376 19.000 0.143 0.000 0.801 24 A HN 0.588 nan 8.150 nan 0.000 0.452 25 Y N -0.477 119.932 120.300 0.182 0.000 2.439 25 Y HA 0.139 4.689 4.550 -0.000 0.000 0.292 25 Y C 2.286 178.279 175.900 0.155 0.000 1.130 25 Y CA 0.430 58.632 58.100 0.170 0.000 1.254 25 Y CB -0.169 38.365 38.460 0.123 0.000 1.000 25 Y HN 0.399 nan 8.280 nan 0.000 0.554 26 A N -0.285 122.696 122.820 0.267 0.000 3.802 26 A HA 0.171 4.491 4.320 0.000 0.000 0.184 26 A C 0.246 177.911 177.584 0.134 0.000 1.893 26 A CA 0.876 53.008 52.037 0.158 0.000 1.357 26 A CB -0.407 18.650 19.000 0.094 0.000 1.178 26 A HN 0.152 nan 8.150 nan 0.000 0.371 27 D N -1.340 119.070 120.400 0.016 0.000 3.007 27 D HA 0.335 4.975 4.640 0.000 0.000 0.363 27 D C -0.747 175.348 176.300 -0.343 0.000 1.474 27 D CA -0.249 53.706 54.000 -0.076 0.000 0.767 27 D CB -0.510 40.289 40.800 -0.002 0.000 1.227 27 D HN 0.402 nan 8.370 nan 0.000 0.471 28 L N 0.151 121.154 121.223 -0.367 0.000 3.472 28 L HA -0.218 4.122 4.340 0.000 0.000 0.596 28 L C -0.101 176.698 176.870 -0.119 0.000 1.310 28 L CA -0.463 54.165 54.840 -0.353 0.000 0.966 28 L CB -2.124 39.533 42.059 -0.670 0.000 1.626 28 L HN 0.326 nan 8.230 nan 0.000 0.865 29 c N 2.467 121.096 118.600 0.048 0.000 2.523 29 c HA -0.047 4.523 4.570 0.000 0.000 0.406 29 c C 1.704 175.930 174.090 0.226 0.000 1.449 29 c CA 0.172 56.559 56.329 0.096 0.000 1.588 29 c CB -0.674 41.883 42.510 0.079 0.000 2.514 29 c HN 0.753 nan 8.230 nan 0.000 0.606 30 N N 3.131 121.862 118.700 0.052 0.000 2.823 30 N HA -0.218 4.522 4.740 0.000 0.000 0.287 30 N C 0.044 175.666 175.510 0.187 0.000 1.007 30 N CA 1.085 54.182 53.050 0.079 0.000 0.840 30 N CB -0.482 38.018 38.487 0.021 0.000 0.944 30 N HN 0.786 nan 8.380 nan 0.000 0.590 31 I N -2.145 118.466 120.570 0.068 0.000 3.110 31 I HA 0.469 4.639 4.170 0.000 0.000 0.314 31 I C -1.753 174.341 176.117 -0.037 0.000 1.020 31 I CA -2.076 59.219 61.300 -0.009 0.000 1.169 31 I CB -0.258 37.687 38.000 -0.091 0.000 1.437 31 I HN -0.147 nan 8.210 nan 0.000 0.595 32 P HA -0.053 nan 4.420 nan 0.000 0.264 32 P C 0.591 177.853 177.300 -0.063 0.000 1.173 32 P CA 0.307 63.362 63.100 -0.075 0.000 0.761 32 P CB 0.533 32.170 31.700 -0.105 0.000 0.794 33 S N 0.520 116.190 115.700 -0.051 0.000 2.447 33 S HA -0.143 4.327 4.470 0.000 0.000 0.233 33 S C 1.556 176.127 174.600 -0.049 0.000 1.006 33 S CA 1.489 59.662 58.200 -0.044 0.000 0.957 33 S CB -1.315 61.863 63.200 -0.035 0.000 0.773 33 S HN 0.603 nan 8.310 nan 0.000 0.507 34 T N -0.418 114.102 114.554 -0.058 0.000 3.055 34 T HA 0.261 4.611 4.350 0.000 0.000 0.265 34 T C 0.819 175.480 174.700 -0.065 0.000 1.111 34 T CA -0.056 62.009 62.100 -0.059 0.000 1.118 34 T CB -0.436 68.391 68.868 -0.069 0.000 0.909 34 T HN 0.448 nan 8.240 nan 0.000 0.501 35 I N 1.971 122.497 120.570 -0.073 0.000 2.342 35 I HA 0.449 4.619 4.170 0.000 0.000 0.291 35 I C -1.067 175.009 176.117 -0.069 0.000 1.010 35 I CA -1.524 59.730 61.300 -0.076 0.000 1.308 35 I CB 0.554 38.499 38.000 -0.092 0.000 1.400 35 I HN 0.033 nan 8.210 nan 0.000 0.488 36 I N 7.919 128.455 120.570 -0.057 0.000 2.365 36 I HA 0.243 4.413 4.170 0.000 0.000 0.291 36 I C 0.489 176.577 176.117 -0.050 0.000 1.004 36 I CA -0.160 61.112 61.300 -0.047 0.000 1.311 36 I CB 0.654 38.637 38.000 -0.030 0.000 1.401 36 I HN 0.456 nan 8.210 nan 0.000 0.491 37 K N 4.946 125.311 120.400 -0.059 0.000 2.316 37 K HA 0.501 4.821 4.320 0.000 0.000 0.289 37 K C 0.333 176.937 176.600 0.007 0.000 1.070 37 K CA -0.130 56.116 56.287 -0.068 0.000 0.928 37 K CB 0.458 32.879 32.500 -0.132 0.000 1.039 37 K HN 0.863 nan 8.250 nan 0.000 0.480 38 G N 2.898 111.733 108.800 0.059 0.000 3.134 38 G HA2 0.080 4.040 3.960 0.000 0.000 0.158 38 G HA3 0.080 4.040 3.960 0.000 0.000 0.158 38 G C -0.809 174.185 174.900 0.156 0.000 1.334 38 G CA -0.336 44.819 45.100 0.091 0.000 1.001 38 G HN 0.616 nan 8.290 nan 0.000 0.600 39 E N 0.153 120.423 120.200 0.116 0.000 2.413 39 E HA 0.293 4.643 4.350 0.000 0.000 0.263 39 E C 0.031 176.680 176.600 0.083 0.000 1.015 39 E CA 0.088 56.542 56.400 0.090 0.000 0.916 39 E CB 0.726 30.456 29.700 0.049 0.000 0.947 39 E HN 0.332 nan 8.360 nan 0.000 0.440 40 K N 3.663 124.054 120.400 -0.015 0.000 2.159 40 K HA 0.360 4.680 4.320 0.000 0.000 0.266 40 K C -0.758 175.699 176.600 -0.238 0.000 0.975 40 K CA -0.585 55.536 56.287 -0.277 0.000 0.865 40 K CB 0.694 32.953 32.500 -0.401 0.000 1.087 40 K HN 0.502 nan 8.250 nan 0.000 0.446 41 I N 4.662 125.027 120.570 -0.341 0.000 2.325 41 I HA 0.238 4.408 4.170 0.000 0.000 0.291 41 I C -0.958 175.099 176.117 -0.101 0.000 1.019 41 I CA -0.551 60.641 61.300 -0.180 0.000 1.302 41 I CB 0.623 38.497 38.000 -0.210 0.000 1.401 41 I HN 0.572 nan 8.210 nan 0.000 0.485 42 Y N 6.934 127.134 120.300 -0.166 0.000 2.480 42 Y HA 0.412 4.962 4.550 0.000 0.000 0.329 42 Y C -1.447 174.408 175.900 -0.074 0.000 1.127 42 Y CA -1.136 56.883 58.100 -0.135 0.000 1.037 42 Y CB 1.590 39.955 38.460 -0.159 0.000 1.320 42 Y HN 0.545 nan 8.280 nan 0.000 0.446 43 N N 4.013 122.252 118.700 -0.768 0.000 2.581 43 N HA 0.375 5.115 4.740 0.000 0.000 0.279 43 N C 0.027 175.015 175.510 -0.871 0.000 1.124 43 N CA 0.545 53.232 53.050 -0.605 0.000 0.833 43 N CB 1.945 40.260 38.487 -0.286 0.000 1.338 43 N HN 0.920 nan 8.380 nan 0.000 0.533 44 A N 2.968 125.232 122.820 -0.926 0.000 1.948 44 A HA -0.208 4.112 4.320 0.000 0.000 0.220 44 A C 1.824 179.270 177.584 -0.229 0.000 1.177 44 A CA 1.411 53.136 52.037 -0.520 0.000 0.636 44 A CB -0.153 18.781 19.000 -0.109 0.000 0.815 44 A HN 0.723 nan 8.150 nan 0.000 0.449 45 Q N -0.628 119.060 119.800 -0.187 0.000 2.046 45 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 45 Q C 2.221 178.175 176.000 -0.077 0.000 0.975 45 Q CA 2.219 57.963 55.803 -0.099 0.000 0.836 45 Q CB -0.958 27.731 28.738 -0.082 0.000 0.896 45 Q HN 0.865 nan 8.270 nan 0.000 0.428 46 T N -2.527 111.966 114.554 -0.101 0.000 3.081 46 T HA 0.053 4.403 4.350 0.000 0.000 0.250 46 T C 0.452 175.132 174.700 -0.034 0.000 1.100 46 T CA 0.585 62.658 62.100 -0.045 0.000 1.038 46 T CB 0.112 68.962 68.868 -0.031 0.000 0.962 46 T HN 0.212 nan 8.240 nan 0.000 0.516 47 D N 0.330 120.667 120.400 -0.106 0.000 2.911 47 D HA -0.149 4.491 4.640 0.000 0.000 0.227 47 D C -0.654 175.651 176.300 0.008 0.000 1.164 47 D CA 0.207 54.177 54.000 -0.050 0.000 0.782 47 D CB -1.708 39.122 40.800 0.049 0.000 1.094 47 D HN 0.450 nan 8.370 nan 0.000 0.425 48 I N 1.385 121.937 120.570 -0.031 0.000 2.436 48 I HA 0.143 4.313 4.170 0.000 0.000 0.289 48 I C 0.838 176.996 176.117 0.069 0.000 1.083 48 I CA 0.226 61.561 61.300 0.057 0.000 1.372 48 I CB 0.224 38.270 38.000 0.078 0.000 1.408 48 I HN 0.146 nan 8.210 nan 0.000 0.516 49 N N 4.848 123.598 118.700 0.083 0.000 2.362 49 N HA 0.720 5.460 4.740 0.000 0.000 0.298 49 N C -0.008 175.395 175.510 -0.178 0.000 1.048 49 N CA -0.262 52.759 53.050 -0.048 0.000 0.858 49 N CB 2.896 41.339 38.487 -0.073 0.000 1.218 49 N HN 0.810 nan 8.380 nan 0.000 0.488 50 G N 0.706 109.211 108.800 -0.491 0.000 2.600 50 G HA2 0.573 4.533 3.960 0.000 0.000 0.293 50 G HA3 0.573 4.533 3.960 0.000 0.000 0.293 50 G C -2.082 172.395 174.900 -0.704 0.000 1.408 50 G CA -0.544 44.244 45.100 -0.520 0.000 0.782 50 G HN 0.374 nan 8.290 nan 0.000 0.482 51 W N -0.627 120.540 121.300 -0.221 0.000 3.167 51 W HA 0.549 5.209 4.660 -0.000 0.000 0.324 51 W C -1.564 174.863 176.519 -0.153 0.000 1.230 51 W CA -0.644 56.616 57.345 -0.141 0.000 1.184 51 W CB 2.317 31.720 29.460 -0.095 0.000 1.414 51 W HN 0.309 nan 8.180 nan 0.000 0.551 52 I N 2.687 123.346 120.570 0.148 0.000 2.362 52 I HA 0.355 4.525 4.170 0.000 0.000 0.289 52 I C 0.042 176.207 176.117 0.081 0.000 0.994 52 I CA -0.248 61.092 61.300 0.066 0.000 1.158 52 I CB 0.922 38.946 38.000 0.040 0.000 1.315 52 I HN 0.022 nan 8.210 nan 0.000 0.451 53 L N 5.664 126.910 121.223 0.039 0.000 2.286 53 L HA 0.722 5.062 4.340 0.000 0.000 0.265 53 L C -0.123 176.741 176.870 -0.009 0.000 1.012 53 L CA -1.062 53.781 54.840 0.005 0.000 0.818 53 L CB 1.763 43.806 42.059 -0.026 0.000 1.337 53 L HN 0.480 nan 8.230 nan 0.000 0.438 54 R N 0.480 120.962 120.500 -0.030 0.000 2.522 54 R HA 0.226 4.566 4.340 0.000 0.000 0.283 54 R C -1.919 174.350 176.300 -0.052 0.000 1.074 54 R CA -0.514 55.564 56.100 -0.037 0.000 0.925 54 R CB 1.730 31.978 30.300 -0.086 0.000 1.205 54 R HN 0.605 nan 8.270 nan 0.000 0.436 55 D N 3.333 123.694 120.400 -0.065 0.000 2.464 55 D HA 0.113 4.753 4.640 0.000 0.000 0.243 55 D C -0.118 176.091 176.300 -0.152 0.000 1.104 55 D CA -0.242 53.698 54.000 -0.101 0.000 0.883 55 D CB 1.190 41.918 40.800 -0.120 0.000 1.050 55 D HN 0.559 nan 8.370 nan 0.000 0.524 56 D N 1.788 122.139 120.400 -0.083 0.000 2.264 56 D HA -0.093 4.547 4.640 0.000 0.000 0.208 56 D C 1.311 177.534 176.300 -0.129 0.000 0.966 56 D CA 0.920 54.883 54.000 -0.062 0.000 0.864 56 D CB 0.609 41.443 40.800 0.057 0.000 0.933 56 D HN 0.390 nan 8.370 nan 0.000 0.499 57 T N -0.051 114.435 114.554 -0.113 0.000 2.809 57 T HA -0.101 4.249 4.350 0.000 0.000 0.260 57 T C 1.984 176.598 174.700 -0.144 0.000 1.039 57 T CA 0.955 62.995 62.100 -0.099 0.000 1.141 57 T CB -0.029 68.795 68.868 -0.074 0.000 0.869 57 T HN 0.016 nan 8.240 nan 0.000 0.437 58 S N -0.014 115.583 115.700 -0.171 0.000 2.522 58 S HA 0.035 4.505 4.470 0.000 0.000 0.227 58 S C 0.353 174.787 174.600 -0.276 0.000 0.986 58 S CA 0.307 58.400 58.200 -0.179 0.000 0.929 58 S CB -0.387 62.721 63.200 -0.152 0.000 0.769 58 S HN 0.397 nan 8.310 nan 0.000 0.529 59 K N 1.494 121.612 120.400 -0.470 0.000 3.393 59 K HA -0.169 4.151 4.320 0.000 0.000 0.272 59 K C -0.487 175.667 176.600 -0.743 0.000 1.004 59 K CA 1.175 56.884 56.287 -0.964 0.000 0.764 59 K CB -1.604 30.518 32.500 -0.630 0.000 1.373 59 K HN 0.835 nan 8.250 nan 0.000 0.458 60 E N -0.237 119.677 120.200 -0.476 0.000 2.372 60 E HA 0.528 4.878 4.350 0.000 0.000 0.279 60 E C -0.909 175.703 176.600 0.019 0.000 0.946 60 E CA -1.121 55.202 56.400 -0.127 0.000 0.769 60 E CB 1.578 31.228 29.700 -0.083 0.000 1.230 60 E HN 0.127 nan 8.360 nan 0.000 0.442 61 I N 3.096 123.716 120.570 0.083 0.000 2.330 61 I HA 0.350 4.520 4.170 0.000 0.000 0.289 61 I C -0.408 175.728 176.117 0.032 0.000 1.001 61 I CA -0.753 60.582 61.300 0.059 0.000 1.193 61 I CB 0.991 39.026 38.000 0.058 0.000 1.345 61 I HN 0.434 nan 8.210 nan 0.000 0.461 62 I N 5.554 126.134 120.570 0.017 0.000 2.392 62 I HA 0.316 4.486 4.170 0.000 0.000 0.295 62 I C -0.074 176.057 176.117 0.024 0.000 0.985 62 I CA -0.223 61.090 61.300 0.023 0.000 1.221 62 I CB 1.754 39.751 38.000 -0.006 0.000 1.366 62 I HN 0.455 nan 8.210 nan 0.000 0.467 63 T N 5.751 120.328 114.554 0.038 0.000 2.791 63 T HA 0.490 4.840 4.350 0.000 0.000 0.288 63 T C -0.243 174.443 174.700 -0.023 0.000 0.999 63 T CA -0.458 61.633 62.100 -0.014 0.000 0.952 63 T CB 1.179 70.053 68.868 0.011 0.000 0.938 63 T HN 0.203 nan 8.240 nan 0.000 0.444 64 V N 3.572 123.438 119.914 -0.080 0.000 2.667 64 V HA 0.680 4.800 4.120 0.000 0.000 0.308 64 V C -0.754 175.225 176.094 -0.191 0.000 1.048 64 V CA -1.013 61.284 62.300 -0.004 0.000 0.928 64 V CB 1.452 33.333 31.823 0.097 0.000 1.004 64 V HN 0.767 nan 8.190 nan 0.000 0.444 65 F N 1.724 121.743 119.950 0.115 0.000 2.540 65 F HA 0.607 5.134 4.527 0.000 0.000 0.317 65 F C 0.321 176.132 175.800 0.019 0.000 1.104 65 F CA -0.619 57.419 58.000 0.062 0.000 0.913 65 F CB 1.921 40.942 39.000 0.036 0.000 1.170 65 F HN 0.384 nan 8.300 nan 0.000 0.450 66 R N 1.146 121.730 120.500 0.140 0.000 2.531 66 R HA 0.603 4.943 4.340 0.000 0.000 0.273 66 R C 0.367 176.579 176.300 -0.145 0.000 1.070 66 R CA -0.251 55.767 56.100 -0.136 0.000 1.112 66 R CB 0.933 31.144 30.300 -0.148 0.000 1.049 66 R HN 0.879 nan 8.270 nan 0.000 0.508 67 G N 0.447 108.994 108.800 -0.420 0.000 2.525 67 G HA2 0.080 4.040 3.960 0.000 0.000 0.287 67 G HA3 0.080 4.040 3.960 0.000 0.000 0.287 67 G C -0.758 174.240 174.900 0.164 0.000 1.350 67 G CA -0.568 44.584 45.100 0.088 0.000 1.039 67 G HN 0.577 nan 8.290 nan 0.000 0.513 68 T N 0.050 114.805 114.554 0.335 0.000 2.822 68 T HA 0.370 4.720 4.350 0.000 0.000 0.288 68 T C 1.033 175.947 174.700 0.356 0.000 0.991 68 T CA 1.033 63.313 62.100 0.300 0.000 1.176 68 T CB 0.764 69.805 68.868 0.287 0.000 0.951 68 T HN 0.801 nan 8.240 nan 0.000 0.526 69 G N 1.780 110.731 108.800 0.251 0.000 4.299 69 G HA2 0.486 4.446 3.960 0.000 0.000 0.290 69 G HA3 0.486 4.446 3.960 0.000 0.000 0.290 69 G C 0.048 175.056 174.900 0.179 0.000 1.019 69 G CA 0.052 45.302 45.100 0.251 0.000 0.790 69 G HN 0.921 nan 8.290 nan 0.000 0.452 70 S N -1.074 114.721 115.700 0.158 0.000 2.656 70 S HA 0.314 4.784 4.470 0.000 0.000 0.265 70 S C 0.281 174.947 174.600 0.109 0.000 1.132 70 S CA 0.123 58.397 58.200 0.123 0.000 0.819 70 S CB 0.901 64.168 63.200 0.112 0.000 1.119 70 S HN 0.008 nan 8.310 nan 0.000 0.476 71 D N 1.011 121.464 120.400 0.087 0.000 2.117 71 D HA -0.092 4.548 4.640 0.000 0.000 0.198 71 D C 1.588 177.930 176.300 0.069 0.000 0.982 71 D CA 2.052 56.095 54.000 0.072 0.000 0.828 71 D CB -1.422 39.412 40.800 0.056 0.000 0.967 71 D HN 0.580 nan 8.370 nan 0.000 0.464 72 T N 0.973 115.568 114.554 0.068 0.000 2.746 72 T HA -0.131 4.219 4.350 0.000 0.000 0.267 72 T C 1.700 176.447 174.700 0.078 0.000 1.039 72 T CA 1.421 63.556 62.100 0.060 0.000 1.142 72 T CB -0.282 68.616 68.868 0.049 0.000 0.866 72 T HN 0.101 nan 8.240 nan 0.000 0.444 73 N N 1.051 119.812 118.700 0.101 0.000 2.142 73 N HA 0.015 4.755 4.740 0.000 0.000 0.186 73 N C 1.636 177.233 175.510 0.145 0.000 1.023 73 N CA 0.491 53.622 53.050 0.135 0.000 0.852 73 N CB -0.632 37.948 38.487 0.155 0.000 0.998 73 N HN 0.201 nan 8.380 nan 0.000 0.424 74 L N 1.436 122.734 121.223 0.124 0.000 2.191 74 L HA -0.116 4.224 4.340 0.000 0.000 0.212 74 L C 1.895 178.814 176.870 0.081 0.000 1.103 74 L CA 1.480 56.387 54.840 0.112 0.000 0.769 74 L CB -0.338 41.776 42.059 0.093 0.000 0.908 74 L HN 0.207 nan 8.230 nan 0.000 0.438 75 Q N -0.927 118.912 119.800 0.066 0.000 2.079 75 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 75 Q C 2.241 178.267 176.000 0.043 0.000 0.974 75 Q CA 1.622 57.448 55.803 0.038 0.000 0.840 75 Q CB -0.256 28.502 28.738 0.032 0.000 0.898 75 Q HN 0.518 nan 8.270 nan 0.000 0.430 76 L N 0.896 122.164 121.223 0.075 0.000 2.083 76 L HA -0.212 4.128 4.340 0.000 0.000 0.209 76 L C 1.808 178.700 176.870 0.036 0.000 1.083 76 L CA 0.855 55.742 54.840 0.078 0.000 0.752 76 L CB -0.478 41.668 42.059 0.146 0.000 0.899 76 L HN 0.206 nan 8.230 nan 0.000 0.433 77 D N -0.229 120.227 120.400 0.093 0.000 2.117 77 D HA -0.158 4.482 4.640 0.000 0.000 0.197 77 D C 2.161 178.576 176.300 0.192 0.000 0.987 77 D CA 2.068 56.141 54.000 0.122 0.000 0.829 77 D CB -0.264 40.662 40.800 0.210 0.000 0.961 77 D HN 0.381 nan 8.370 nan 0.000 0.460 78 T N -1.519 113.068 114.554 0.054 0.000 3.163 78 T HA -0.088 4.262 4.350 0.000 0.000 0.260 78 T C 0.716 175.265 174.700 -0.252 0.000 1.156 78 T CA -0.059 61.963 62.100 -0.129 0.000 1.072 78 T CB -0.230 68.558 68.868 -0.133 0.000 0.937 78 T HN -0.072 nan 8.240 nan 0.000 0.528 79 N N 0.682 119.319 118.700 -0.106 0.000 2.527 79 N HA 0.117 4.857 4.740 0.000 0.000 0.236 79 N C -0.410 174.986 175.510 -0.191 0.000 0.999 79 N CA -0.517 52.443 53.050 -0.149 0.000 0.935 79 N CB 0.494 38.929 38.487 -0.087 0.000 1.132 79 N HN 0.490 nan 8.380 nan 0.000 0.511 80 Y N 1.250 121.342 120.300 -0.347 0.000 2.470 80 Y HA 0.028 4.578 4.550 -0.000 0.000 0.284 80 Y C 0.706 176.536 175.900 -0.117 0.000 1.188 80 Y CA -0.502 57.384 58.100 -0.357 0.000 1.269 80 Y CB 0.545 38.856 38.460 -0.249 0.000 1.094 80 Y HN 0.260 nan 8.280 nan 0.000 0.518 81 T N 3.131 117.689 114.554 0.007 0.000 2.793 81 T HA 0.052 4.402 4.350 0.000 0.000 0.289 81 T C 0.253 174.944 174.700 -0.016 0.000 0.956 81 T CA 0.143 62.244 62.100 0.003 0.000 1.177 81 T CB 0.151 69.005 68.868 -0.024 0.000 0.897 81 T HN 0.172 nan 8.240 nan 0.000 0.533 82 L N 3.336 124.534 121.223 -0.041 0.000 2.426 82 L HA 0.416 4.756 4.340 0.000 0.000 0.271 82 L C 0.920 177.698 176.870 -0.154 0.000 1.169 82 L CA 0.035 54.781 54.840 -0.157 0.000 0.836 82 L CB 0.969 42.878 42.059 -0.250 0.000 1.112 82 L HN 0.594 nan 8.230 nan 0.000 0.465 83 T N 3.569 117.997 114.554 -0.211 0.000 2.923 83 T HA 0.425 4.775 4.350 0.000 0.000 0.311 83 T C -2.722 171.789 174.700 -0.315 0.000 1.183 83 T CA -1.450 60.496 62.100 -0.258 0.000 1.020 83 T CB 2.090 70.764 68.868 -0.324 0.000 1.165 83 T HN 0.156 nan 8.240 nan 0.000 0.482 84 P HA 0.172 nan 4.420 nan 0.000 0.267 84 P C -0.602 176.607 177.300 -0.152 0.000 1.205 84 P CA -0.282 62.723 63.100 -0.159 0.000 0.765 84 P CB 0.074 31.715 31.700 -0.099 0.000 0.828 85 F N 3.892 123.718 119.950 -0.207 0.000 2.651 85 F HA 0.034 4.561 4.527 -0.000 0.000 0.369 85 F C 0.763 176.599 175.800 0.059 0.000 1.187 85 F CA -0.242 57.712 58.000 -0.076 0.000 1.335 85 F CB -1.282 37.664 39.000 -0.091 0.000 1.707 85 F HN 0.252 nan 8.300 nan 0.000 0.637 86 D N -0.144 120.312 120.400 0.094 0.000 2.239 86 D HA -0.224 4.416 4.640 0.000 0.000 0.202 86 D C 2.406 178.713 176.300 0.012 0.000 0.993 86 D CA 1.936 55.972 54.000 0.060 0.000 0.874 86 D CB -0.110 40.755 40.800 0.109 0.000 0.922 86 D HN 0.474 nan 8.370 nan 0.000 0.464 87 T N -1.999 112.547 114.554 -0.014 0.000 3.072 87 T HA -0.071 4.279 4.350 0.000 0.000 0.266 87 T C 0.892 175.473 174.700 -0.198 0.000 1.127 87 T CA 0.203 62.268 62.100 -0.058 0.000 1.107 87 T CB 0.058 69.014 68.868 0.148 0.000 0.910 87 T HN 0.055 nan 8.240 nan 0.000 0.513 88 L N 1.246 122.246 121.223 -0.371 0.000 2.502 88 L HA 0.477 4.817 4.340 0.000 0.000 0.249 88 L C -2.256 174.522 176.870 -0.152 0.000 1.446 88 L CA -2.046 52.631 54.840 -0.271 0.000 0.887 88 L CB 1.684 43.493 42.059 -0.416 0.000 1.126 88 L HN -0.197 nan 8.230 nan 0.000 0.509 89 P HA -0.287 nan 4.420 nan 0.000 0.218 89 P C 1.189 178.483 177.300 -0.010 0.000 1.154 89 P CA 1.755 64.838 63.100 -0.028 0.000 0.872 89 P CB 0.059 31.752 31.700 -0.011 0.000 0.790 90 Q N -1.323 118.476 119.800 -0.002 0.000 2.368 90 Q HA -0.163 4.177 4.340 0.000 0.000 0.210 90 Q C 0.733 176.762 176.000 0.048 0.000 0.982 90 Q CA 0.942 56.770 55.803 0.043 0.000 0.884 90 Q CB -1.386 27.404 28.738 0.088 0.000 0.933 90 Q HN 0.196 nan 8.270 nan 0.000 0.460 91 C N 3.620 122.888 119.300 -0.053 0.000 2.365 91 C HA 0.203 4.663 4.460 0.000 0.000 0.412 91 C C 0.339 175.353 174.990 0.040 0.000 1.023 91 C CA -1.061 57.905 59.018 -0.087 0.000 1.287 91 C CB -2.362 25.252 27.740 -0.211 0.000 1.675 91 C HN 0.422 nan 8.230 nan 0.000 0.520 92 N N 3.807 122.553 118.700 0.075 0.000 2.332 92 N HA -0.043 4.697 4.740 0.000 0.000 0.274 92 N C 0.637 176.182 175.510 0.058 0.000 1.351 92 N CA 1.301 54.388 53.050 0.063 0.000 0.875 92 N CB 0.107 38.634 38.487 0.067 0.000 1.140 92 N HN 0.721 nan 8.380 nan 0.000 0.489 93 D N 0.810 121.232 120.400 0.037 0.000 3.012 93 D HA -0.210 4.430 4.640 0.000 0.000 0.222 93 D C -0.448 175.869 176.300 0.028 0.000 1.167 93 D CA 0.586 54.599 54.000 0.022 0.000 0.854 93 D CB -1.951 38.859 40.800 0.016 0.000 1.107 93 D HN 0.431 nan 8.370 nan 0.000 0.421 94 C N 1.142 120.480 119.300 0.063 0.000 2.652 94 C HA 0.417 4.877 4.460 0.000 0.000 0.412 94 C C 0.945 175.933 174.990 -0.004 0.000 1.294 94 C CA -0.286 58.786 59.018 0.090 0.000 2.127 94 C CB 0.687 28.559 27.740 0.219 0.000 2.691 94 C HN 0.115 nan 8.230 nan 0.000 0.615 95 E N 0.476 120.613 120.200 -0.105 0.000 2.343 95 E HA 0.595 4.945 4.350 0.000 0.000 0.278 95 E C -1.212 175.153 176.600 -0.391 0.000 0.910 95 E CA -0.490 55.776 56.400 -0.223 0.000 0.757 95 E CB 2.118 31.689 29.700 -0.215 0.000 1.218 95 E HN 0.580 nan 8.360 nan 0.000 0.435 96 V N -1.470 118.183 119.914 -0.435 0.000 3.074 96 V HA 0.433 4.553 4.120 0.000 0.000 0.314 96 V C 0.124 176.145 176.094 -0.121 0.000 1.117 96 V CA -1.044 60.975 62.300 -0.468 0.000 1.014 96 V CB 1.740 33.099 31.823 -0.773 0.000 1.057 96 V HN 0.803 nan 8.190 nan 0.000 0.438 97 H N 1.240 120.310 119.070 0.001 0.000 3.192 97 H HA 0.035 4.591 4.556 0.000 0.000 0.295 97 H C 1.363 176.743 175.328 0.088 0.000 0.943 97 H CA 1.205 57.365 56.048 0.186 0.000 1.416 97 H CB 1.184 31.075 29.762 0.215 0.000 1.434 97 H HN 1.040 nan 8.280 nan 0.000 0.565 98 G N 4.267 113.066 108.800 -0.001 0.000 2.459 98 G HA2 -0.299 3.661 3.960 0.000 0.000 0.217 98 G HA3 -0.299 3.661 3.960 0.000 0.000 0.217 98 G C 1.720 176.735 174.900 0.191 0.000 1.183 98 G CA 0.633 45.780 45.100 0.079 0.000 0.776 98 G HN 0.725 nan 8.290 nan 0.000 0.552 99 G N -0.094 108.766 108.800 0.100 0.000 2.440 99 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 99 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 99 G C 1.636 176.655 174.900 0.199 0.000 1.154 99 G CA 0.937 46.112 45.100 0.125 0.000 0.767 99 G HN 0.568 nan 8.290 nan 0.000 0.552 100 Y N -1.615 118.927 120.300 0.404 0.000 2.439 100 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 100 Y C 2.424 178.453 175.900 0.214 0.000 1.130 100 Y CA 0.471 58.649 58.100 0.130 0.000 1.254 100 Y CB -0.114 38.279 38.460 -0.111 0.000 1.000 100 Y HN 0.252 nan 8.280 nan 0.000 0.554 101 Y N 0.470 120.953 120.300 0.305 0.000 2.373 101 Y HA -0.196 4.354 4.550 0.000 0.000 0.293 101 Y C 2.000 178.065 175.900 0.275 0.000 1.129 101 Y CA 0.730 59.022 58.100 0.319 0.000 1.226 101 Y CB -0.217 38.379 38.460 0.228 0.000 1.000 101 Y HN 0.019 nan 8.280 nan 0.000 0.549 102 I N -0.311 120.378 120.570 0.198 0.000 2.286 102 I HA -0.166 4.004 4.170 0.000 0.000 0.245 102 I C 2.570 178.693 176.117 0.010 0.000 1.104 102 I CA 1.575 62.915 61.300 0.067 0.000 1.397 102 I CB -1.802 36.258 38.000 0.100 0.000 1.072 102 I HN 0.352 nan 8.210 nan 0.000 0.417 103 G N 0.237 109.094 108.800 0.096 0.000 2.408 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 103 G C 1.609 176.541 174.900 0.054 0.000 1.150 103 G CA 0.344 45.488 45.100 0.074 0.000 0.776 103 G HN 0.519 nan 8.290 nan 0.000 0.542 104 W N 2.314 123.562 121.300 -0.086 0.000 2.352 104 W HA -0.132 4.528 4.660 0.000 0.000 0.322 104 W C 2.288 178.724 176.519 -0.139 0.000 1.208 104 W CA 1.535 58.817 57.345 -0.106 0.000 1.286 104 W CB -0.379 29.043 29.460 -0.064 0.000 1.167 104 W HN 0.291 nan 8.180 nan 0.000 0.469 105 I N 0.931 121.021 120.570 -0.799 0.000 3.010 105 I HA -0.187 3.983 4.170 0.000 0.000 0.271 105 I C 2.256 178.075 176.117 -0.496 0.000 1.293 105 I CA 1.934 62.722 61.300 -0.853 0.000 1.452 105 I CB -0.672 36.937 38.000 -0.652 0.000 1.082 105 I HN 0.019 nan 8.210 nan 0.000 0.484 106 S N 1.308 116.806 115.700 -0.336 0.000 2.436 106 S HA -0.017 4.453 4.470 0.000 0.000 0.228 106 S C 1.636 176.117 174.600 -0.198 0.000 1.014 106 S CA 1.108 59.183 58.200 -0.207 0.000 0.950 106 S CB -0.160 62.967 63.200 -0.121 0.000 0.784 106 S HN 0.575 nan 8.310 nan 0.000 0.504 107 V N -1.103 118.675 119.914 -0.226 0.000 3.398 107 V HA 0.322 4.442 4.120 0.000 0.000 0.298 107 V C 1.835 177.789 176.094 -0.234 0.000 1.496 107 V CA 0.493 62.705 62.300 -0.146 0.000 1.044 107 V CB -0.593 31.245 31.823 0.025 0.000 0.880 107 V HN 0.438 nan 8.190 nan 0.000 0.443 108 Q N 1.736 121.191 119.800 -0.574 0.000 1.991 108 Q HA -0.351 3.989 4.340 0.000 0.000 0.213 108 Q C 1.847 177.674 176.000 -0.288 0.000 1.022 108 Q CA 3.115 58.463 55.803 -0.758 0.000 0.877 108 Q CB -0.371 27.682 28.738 -1.141 0.000 0.970 108 Q HN 0.662 nan 8.270 nan 0.000 0.414 109 D N -0.207 120.054 120.400 -0.230 0.000 2.158 109 D HA -0.225 4.415 4.640 0.000 0.000 0.197 109 D C 1.916 178.183 176.300 -0.054 0.000 0.995 109 D CA 1.662 55.597 54.000 -0.108 0.000 0.846 109 D CB -0.307 40.434 40.800 -0.099 0.000 0.941 109 D HN 0.530 nan 8.370 nan 0.000 0.456 110 Q N 0.644 120.406 119.800 -0.063 0.000 2.079 110 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 110 Q C 2.146 178.154 176.000 0.014 0.000 0.974 110 Q CA 1.004 56.793 55.803 -0.023 0.000 0.840 110 Q CB 0.179 28.898 28.738 -0.032 0.000 0.898 110 Q HN 0.066 nan 8.270 nan 0.000 0.430 111 V N 1.455 121.391 119.914 0.037 0.000 2.244 111 V HA -0.256 3.864 4.120 0.000 0.000 0.244 111 V C 2.065 178.235 176.094 0.128 0.000 1.042 111 V CA 2.266 64.633 62.300 0.111 0.000 1.006 111 V CB -0.671 31.304 31.823 0.253 0.000 0.641 111 V HN 0.433 nan 8.190 nan 0.000 0.446 112 E N 0.368 120.652 120.200 0.140 0.000 2.097 112 E HA -0.217 4.133 4.350 0.000 0.000 0.196 112 E C 2.371 179.052 176.600 0.134 0.000 1.000 112 E CA 1.754 58.258 56.400 0.172 0.000 0.804 112 E CB -0.288 29.507 29.700 0.160 0.000 0.740 112 E HN 0.536 nan 8.360 nan 0.000 0.454 113 S N 1.070 116.820 115.700 0.083 0.000 2.356 113 S HA -0.110 4.360 4.470 0.000 0.000 0.223 113 S C 2.048 176.689 174.600 0.068 0.000 1.032 113 S CA 0.862 59.102 58.200 0.067 0.000 1.005 113 S CB -0.187 63.035 63.200 0.036 0.000 0.867 113 S HN 0.198 nan 8.310 nan 0.000 0.449 114 L N 0.988 122.246 121.223 0.058 0.000 2.141 114 L HA -0.027 4.313 4.340 0.000 0.000 0.209 114 L C 2.231 179.134 176.870 0.055 0.000 1.094 114 L CA 0.660 55.530 54.840 0.049 0.000 0.763 114 L CB -0.569 41.508 42.059 0.031 0.000 0.908 114 L HN 0.209 nan 8.230 nan 0.000 0.437 115 V N -0.032 119.922 119.914 0.067 0.000 2.379 115 V HA -0.238 3.882 4.120 0.000 0.000 0.245 115 V C 2.569 178.698 176.094 0.058 0.000 1.044 115 V CA 1.529 63.851 62.300 0.036 0.000 1.036 115 V CB -0.395 31.443 31.823 0.024 0.000 0.664 115 V HN 0.414 nan 8.190 nan 0.000 0.453 116 K N -0.040 120.442 120.400 0.137 0.000 2.026 116 K HA -0.243 4.077 4.320 0.000 0.000 0.208 116 K C 2.274 178.944 176.600 0.117 0.000 1.048 116 K CA 1.560 57.959 56.287 0.186 0.000 0.929 116 K CB -0.275 32.333 32.500 0.179 0.000 0.713 116 K HN 0.330 nan 8.250 nan 0.000 0.439 117 Q N 0.313 120.164 119.800 0.085 0.000 2.325 117 Q HA -0.209 4.131 4.340 0.000 0.000 0.211 117 Q C 1.475 177.519 176.000 0.073 0.000 0.988 117 Q CA 1.580 57.422 55.803 0.065 0.000 0.887 117 Q CB 0.215 28.985 28.738 0.054 0.000 0.915 117 Q HN 0.433 nan 8.270 nan 0.000 0.440 118 Q N -1.750 118.102 119.800 0.087 0.000 2.462 118 Q HA 0.178 4.518 4.340 0.000 0.000 0.224 118 Q C 1.864 177.951 176.000 0.145 0.000 0.911 118 Q CA 0.897 56.776 55.803 0.127 0.000 0.925 118 Q CB -0.086 28.706 28.738 0.091 0.000 1.063 118 Q HN 0.350 nan 8.270 nan 0.000 0.572 119 A N 1.674 124.554 122.820 0.101 0.000 1.933 119 A HA -0.163 4.157 4.320 0.000 0.000 0.218 119 A C 2.240 179.895 177.584 0.118 0.000 1.175 119 A CA 2.045 54.154 52.037 0.120 0.000 0.628 119 A CB -0.538 18.551 19.000 0.149 0.000 0.814 119 A HN 0.418 nan 8.150 nan 0.000 0.444 120 S N -0.897 114.859 115.700 0.093 0.000 2.507 120 S HA -0.118 4.352 4.470 0.000 0.000 0.235 120 S C 1.660 176.225 174.600 -0.058 0.000 0.988 120 S CA 1.151 59.374 58.200 0.037 0.000 0.944 120 S CB -0.238 62.984 63.200 0.037 0.000 0.762 120 S HN 0.721 nan 8.310 nan 0.000 0.526 121 Q N -0.514 119.219 119.800 -0.112 0.000 2.324 121 Q HA 0.175 4.515 4.340 0.000 0.000 0.207 121 Q C -0.340 175.232 176.000 -0.713 0.000 0.928 121 Q CA 0.596 56.154 55.803 -0.408 0.000 0.890 121 Q CB 0.260 28.726 28.738 -0.453 0.000 1.001 121 Q HN 0.762 nan 8.270 nan 0.000 0.517 122 Y N -0.278 119.883 120.300 -0.232 0.000 2.658 122 Y HA 0.276 4.826 4.550 -0.000 0.000 0.362 122 Y C -1.991 173.827 175.900 -0.138 0.000 1.017 122 Y CA -2.164 55.699 58.100 -0.394 0.000 1.134 122 Y CB 0.995 38.778 38.460 -1.128 0.000 1.144 122 Y HN 0.084 nan 8.280 nan 0.000 0.655 123 P HA -0.182 nan 4.420 nan 0.000 0.216 123 P C 0.473 177.875 177.300 0.170 0.000 1.150 123 P CA 1.865 65.034 63.100 0.115 0.000 0.843 123 P CB 0.303 32.044 31.700 0.068 0.000 0.787 124 D N -3.284 117.235 120.400 0.199 0.000 2.234 124 D HA -0.130 4.510 4.640 0.000 0.000 0.205 124 D C 0.434 176.932 176.300 0.329 0.000 0.962 124 D CA 0.461 54.604 54.000 0.239 0.000 0.855 124 D CB -1.153 39.786 40.800 0.231 0.000 0.951 124 D HN 0.109 nan 8.370 nan 0.000 0.500 125 Y N 1.505 121.875 120.300 0.117 0.000 2.683 125 Y HA 0.299 4.849 4.550 0.000 0.000 0.340 125 Y C 1.067 176.998 175.900 0.052 0.000 1.245 125 Y CA -1.478 56.666 58.100 0.073 0.000 1.485 125 Y CB 0.047 38.541 38.460 0.057 0.000 1.328 125 Y HN -0.025 nan 8.280 nan 0.000 0.603 126 A N 3.899 126.800 122.820 0.135 0.000 2.322 126 A HA 0.578 4.898 4.320 0.000 0.000 0.269 126 A C -0.731 176.904 177.584 0.086 0.000 1.094 126 A CA -0.656 51.437 52.037 0.094 0.000 0.807 126 A CB 0.114 19.148 19.000 0.057 0.000 1.047 126 A HN 0.720 nan 8.150 nan 0.000 0.487 127 L N 2.237 123.502 121.223 0.071 0.000 2.294 127 L HA 0.378 4.718 4.340 0.000 0.000 0.283 127 L C -0.351 176.583 176.870 0.107 0.000 1.015 127 L CA -0.258 54.606 54.840 0.040 0.000 0.831 127 L CB 1.403 43.426 42.059 -0.060 0.000 1.217 127 L HN 0.690 nan 8.230 nan 0.000 0.420 128 T N 2.452 117.075 114.554 0.117 0.000 2.823 128 T HA 0.612 4.962 4.350 0.000 0.000 0.279 128 T C -0.114 174.687 174.700 0.168 0.000 0.998 128 T CA -0.440 61.771 62.100 0.185 0.000 0.994 128 T CB 2.482 71.464 68.868 0.190 0.000 0.960 128 T HN 0.170 nan 8.240 nan 0.000 0.448 129 V N 2.244 122.282 119.914 0.206 0.000 2.604 129 V HA 0.877 4.997 4.120 0.000 0.000 0.305 129 V C 0.115 176.344 176.094 0.226 0.000 1.043 129 V CA -0.584 61.835 62.300 0.199 0.000 0.888 129 V CB 1.977 33.912 31.823 0.187 0.000 0.995 129 V HN 1.009 nan 8.190 nan 0.000 0.429 130 T N 1.802 116.504 114.554 0.248 0.000 2.786 130 T HA 0.827 5.177 4.350 0.000 0.000 0.316 130 T C -0.586 174.300 174.700 0.310 0.000 1.503 130 T CA 0.295 62.562 62.100 0.278 0.000 1.019 130 T CB 1.897 70.956 68.868 0.317 0.000 1.415 130 T HN 1.508 nan 8.240 nan 0.000 0.496 131 G N 1.157 110.162 108.800 0.343 0.000 2.322 131 G HA2 0.434 4.394 3.960 0.000 0.000 0.295 131 G HA3 0.434 4.394 3.960 0.000 0.000 0.295 131 G C -2.113 173.019 174.900 0.387 0.000 1.369 131 G CA -0.618 44.678 45.100 0.326 0.000 0.821 131 G HN 0.939 nan 8.290 nan 0.000 0.536 132 H N 0.361 119.552 119.070 0.202 0.000 2.547 132 H HA 0.646 5.202 4.556 0.000 0.000 0.342 132 H C 0.749 176.186 175.328 0.181 0.000 1.048 132 H CA 0.952 57.110 56.048 0.183 0.000 1.204 132 H CB 1.375 31.228 29.762 0.152 0.000 1.493 132 H HN 2.086 nan 8.280 nan 0.000 0.511 133 A N 4.721 127.396 122.820 -0.241 0.000 5.218 133 A HA -0.335 3.985 4.320 0.000 0.000 0.318 133 A C 1.800 179.305 177.584 -0.131 0.000 1.887 133 A CA 1.270 53.243 52.037 -0.107 0.000 0.712 133 A CB -1.781 17.262 19.000 0.071 0.000 1.343 133 A HN 0.686 nan 8.150 nan 0.000 0.377 134 L N 0.895 122.081 121.223 -0.062 0.000 1.978 134 L HA -0.142 4.198 4.340 0.000 0.000 0.218 134 L C 2.522 179.209 176.870 -0.306 0.000 1.075 134 L CA 3.821 58.500 54.840 -0.268 0.000 0.767 134 L CB -2.253 39.830 42.059 0.040 0.000 0.890 134 L HN 1.330 nan 8.230 nan 0.000 0.434 135 G N -0.967 107.800 108.800 -0.054 0.000 2.469 135 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 135 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 135 G C 1.689 176.577 174.900 -0.020 0.000 1.136 135 G CA 1.423 46.547 45.100 0.041 0.000 0.759 135 G HN 0.727 nan 8.290 nan 0.000 0.562 136 A N 0.815 123.603 122.820 -0.053 0.000 1.858 136 A HA 0.003 4.323 4.320 0.000 0.000 0.216 136 A C 2.718 180.188 177.584 -0.189 0.000 1.190 136 A CA 2.301 54.300 52.037 -0.064 0.000 0.617 136 A CB -0.690 18.275 19.000 -0.058 0.000 0.827 136 A HN 0.322 nan 8.150 nan 0.000 0.443 137 S N -0.419 115.061 115.700 -0.367 0.000 2.402 137 S HA -0.103 4.367 4.470 0.000 0.000 0.229 137 S C 1.941 176.281 174.600 -0.434 0.000 1.021 137 S CA 1.442 59.384 58.200 -0.429 0.000 0.974 137 S CB -0.282 62.435 63.200 -0.804 0.000 0.800 137 S HN 0.440 nan 8.310 nan 0.000 0.484 138 M N 1.316 120.588 119.600 -0.546 0.000 2.175 138 M HA 0.038 4.518 4.480 0.000 0.000 0.264 138 M C 2.415 178.285 176.300 -0.717 0.000 1.063 138 M CA 1.150 56.007 55.300 -0.739 0.000 1.119 138 M CB -1.603 30.262 32.600 -1.225 0.000 1.377 138 M HN 0.386 nan 8.290 nan 0.000 0.415 139 A N 0.079 122.669 122.820 -0.384 0.000 1.872 139 A HA 0.072 4.392 4.320 0.000 0.000 0.214 139 A C 2.441 179.941 177.584 -0.140 0.000 1.187 139 A CA 1.858 53.870 52.037 -0.042 0.000 0.614 139 A CB -0.903 18.161 19.000 0.106 0.000 0.826 139 A HN 0.441 nan 8.150 nan 0.000 0.442 140 A N 0.154 122.846 122.820 -0.213 0.000 1.883 140 A HA -0.111 4.209 4.320 0.000 0.000 0.217 140 A C 2.154 179.655 177.584 -0.138 0.000 1.186 140 A CA 1.652 53.546 52.037 -0.238 0.000 0.624 140 A CB -0.705 18.227 19.000 -0.114 0.000 0.822 140 A HN 0.475 nan 8.150 nan 0.000 0.444 141 L N -0.826 120.250 121.223 -0.244 0.000 2.046 141 L HA -0.157 4.183 4.340 0.000 0.000 0.208 141 L C 2.764 179.360 176.870 -0.455 0.000 1.077 141 L CA 1.941 56.524 54.840 -0.429 0.000 0.747 141 L CB -1.537 40.077 42.059 -0.742 0.000 0.896 141 L HN 0.377 nan 8.230 nan 0.000 0.432 142 T N 0.358 114.687 114.554 -0.376 0.000 2.701 142 T HA -0.133 4.217 4.350 0.000 0.000 0.263 142 T C 2.120 176.878 174.700 0.097 0.000 1.040 142 T CA 1.379 63.421 62.100 -0.095 0.000 1.147 142 T CB -0.288 68.756 68.868 0.294 0.000 0.865 142 T HN 0.424 nan 8.240 nan 0.000 0.426 143 A N 1.790 124.667 122.820 0.096 0.000 1.873 143 A HA -0.012 4.308 4.320 0.000 0.000 0.218 143 A C 2.685 180.500 177.584 0.385 0.000 1.193 143 A CA 2.262 54.428 52.037 0.215 0.000 0.629 143 A CB -1.346 17.642 19.000 -0.020 0.000 0.826 143 A HN 0.532 nan 8.150 nan 0.000 0.447 144 A N -1.106 121.892 122.820 0.297 0.000 1.917 144 A HA -0.258 4.062 4.320 0.000 0.000 0.219 144 A C 2.172 180.033 177.584 0.463 0.000 1.182 144 A CA 2.374 54.714 52.037 0.506 0.000 0.633 144 A CB -0.569 18.721 19.000 0.483 0.000 0.819 144 A HN 0.624 nan 8.150 nan 0.000 0.448 145 Q N -0.110 119.865 119.800 0.292 0.000 2.016 145 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 145 Q C 1.897 178.073 176.000 0.293 0.000 0.978 145 Q CA 1.704 57.650 55.803 0.238 0.000 0.833 145 Q CB -0.473 28.395 28.738 0.218 0.000 0.895 145 Q HN 0.626 nan 8.270 nan 0.000 0.427 146 L N 0.136 121.554 121.223 0.325 0.000 2.127 146 L HA -0.206 4.134 4.340 0.000 0.000 0.211 146 L C 2.378 179.452 176.870 0.340 0.000 1.089 146 L CA 1.249 56.318 54.840 0.382 0.000 0.757 146 L CB -0.570 41.694 42.059 0.342 0.000 0.899 146 L HN 0.229 nan 8.230 nan 0.000 0.434 147 S N 0.228 116.089 115.700 0.268 0.000 2.387 147 S HA -0.249 4.221 4.470 0.000 0.000 0.230 147 S C 2.140 176.806 174.600 0.109 0.000 1.035 147 S CA 1.392 59.657 58.200 0.107 0.000 1.014 147 S CB -0.338 62.870 63.200 0.014 0.000 0.836 147 S HN 0.556 nan 8.310 nan 0.000 0.466 148 A N 0.388 123.319 122.820 0.185 0.000 2.125 148 A HA -0.041 4.279 4.320 0.000 0.000 0.219 148 A C 2.133 179.747 177.584 0.050 0.000 1.156 148 A CA 1.755 53.874 52.037 0.135 0.000 0.671 148 A CB -0.523 18.572 19.000 0.158 0.000 0.794 148 A HN 0.488 nan 8.150 nan 0.000 0.459 149 T N -2.124 112.451 114.554 0.035 0.000 3.111 149 T HA 0.265 4.615 4.350 0.000 0.000 0.236 149 T C 0.053 174.607 174.700 -0.244 0.000 0.984 149 T CA 0.328 62.327 62.100 -0.168 0.000 1.195 149 T CB -0.134 68.529 68.868 -0.342 0.000 0.929 149 T HN 0.327 nan 8.240 nan 0.000 0.431 150 Y N 1.733 122.065 120.300 0.054 0.000 2.335 150 Y HA 0.403 4.953 4.550 -0.000 0.000 0.323 150 Y C 1.029 176.933 175.900 0.007 0.000 1.224 150 Y CA -1.070 57.056 58.100 0.043 0.000 1.241 150 Y CB 0.497 38.999 38.460 0.069 0.000 1.235 150 Y HN 0.000 nan 8.280 nan 0.000 0.492 151 D N -0.296 120.196 120.400 0.154 0.000 2.324 151 D HA -0.050 4.590 4.640 0.000 0.000 0.212 151 D C 0.095 176.416 176.300 0.035 0.000 0.984 151 D CA 0.673 54.703 54.000 0.050 0.000 0.885 151 D CB -0.083 40.734 40.800 0.029 0.000 0.996 151 D HN 0.707 nan 8.370 nan 0.000 0.505 152 N N 0.789 119.543 118.700 0.090 0.000 3.331 152 N HA 0.186 4.926 4.740 0.000 0.000 0.303 152 N C -0.835 174.729 175.510 0.091 0.000 1.326 152 N CA -0.261 52.835 53.050 0.077 0.000 1.207 152 N CB 0.753 39.297 38.487 0.093 0.000 1.477 152 N HN -0.240 nan 8.380 nan 0.000 0.541 153 V N 1.433 121.387 119.914 0.066 0.000 2.370 153 V HA 0.407 4.527 4.120 0.000 0.000 0.283 153 V C -0.035 176.212 176.094 0.255 0.000 1.023 153 V CA -0.761 61.624 62.300 0.142 0.000 0.857 153 V CB 0.989 32.901 31.823 0.147 0.000 0.985 153 V HN 0.520 nan 8.190 nan 0.000 0.443 154 R N 3.854 124.535 120.500 0.301 0.000 2.778 154 R HA 0.753 5.093 4.340 0.000 0.000 0.277 154 R C -1.297 175.125 176.300 0.205 0.000 0.977 154 R CA -1.020 55.267 56.100 0.312 0.000 0.950 154 R CB 2.311 32.761 30.300 0.250 0.000 1.165 154 R HN 0.552 nan 8.270 nan 0.000 0.474 155 L N 1.476 122.678 121.223 -0.034 0.000 2.409 155 L HA 0.487 4.827 4.340 0.000 0.000 0.272 155 L C -1.761 175.019 176.870 -0.151 0.000 0.980 155 L CA -0.595 54.133 54.840 -0.186 0.000 0.826 155 L CB 1.459 43.084 42.059 -0.723 0.000 1.268 155 L HN 0.469 nan 8.230 nan 0.000 0.407 156 Y N 2.755 123.081 120.300 0.044 0.000 2.326 156 Y HA 0.683 5.233 4.550 0.000 0.000 0.331 156 Y C 0.349 176.068 175.900 -0.303 0.000 0.962 156 Y CA -0.608 57.453 58.100 -0.066 0.000 1.167 156 Y CB 2.087 40.494 38.460 -0.087 0.000 1.148 156 Y HN 0.670 nan 8.280 nan 0.000 0.463 157 T N -0.381 113.985 114.554 -0.313 0.000 2.932 157 T HA 0.822 5.172 4.350 0.000 0.000 0.289 157 T C -1.100 173.131 174.700 -0.780 0.000 1.039 157 T CA -0.869 61.015 62.100 -0.360 0.000 1.024 157 T CB 1.422 70.255 68.868 -0.059 0.000 1.090 157 T HN 0.231 nan 8.240 nan 0.000 0.496 158 F N 0.083 120.001 119.950 -0.052 0.000 2.579 158 F HA 0.635 5.162 4.527 0.000 0.000 0.325 158 F C 1.071 176.611 175.800 -0.432 0.000 1.162 158 F CA -0.584 57.225 58.000 -0.318 0.000 0.946 158 F CB 1.750 40.461 39.000 -0.481 0.000 1.211 158 F HN 1.081 nan 8.300 nan 0.000 0.447 159 G N 1.319 110.047 108.800 -0.121 0.000 2.198 159 G HA2 -0.300 3.660 3.960 0.000 0.000 0.260 159 G HA3 -0.300 3.660 3.960 0.000 0.000 0.260 159 G C 0.070 174.994 174.900 0.040 0.000 1.025 159 G CA 0.111 45.267 45.100 0.093 0.000 0.769 159 G HN 0.745 nan 8.290 nan 0.000 0.507 160 E N 0.804 121.005 120.200 0.001 0.000 2.417 160 E HA 0.257 4.607 4.350 0.000 0.000 0.261 160 E C -1.772 174.902 176.600 0.124 0.000 1.000 160 E CA -1.519 54.889 56.400 0.012 0.000 0.919 160 E CB 0.760 30.467 29.700 0.012 0.000 0.955 160 E HN 0.242 nan 8.360 nan 0.000 0.455 161 P HA 0.040 nan 4.420 nan 0.000 0.274 161 P C -0.853 176.586 177.300 0.231 0.000 1.260 161 P CA -0.064 63.113 63.100 0.129 0.000 0.793 161 P CB 0.466 32.217 31.700 0.084 0.000 1.048 162 R N 0.752 121.243 120.500 -0.015 0.000 2.343 162 R HA 0.121 4.461 4.340 0.000 0.000 0.326 162 R C 0.816 177.207 176.300 0.153 0.000 1.055 162 R CA 0.229 56.221 56.100 -0.179 0.000 0.961 162 R CB -0.295 29.782 30.300 -0.372 0.000 0.978 162 R HN 0.464 nan 8.270 nan 0.000 0.443 163 S N 1.190 117.036 115.700 0.242 0.000 2.522 163 S HA 0.051 4.521 4.470 0.000 0.000 0.227 163 S C 0.904 175.596 174.600 0.152 0.000 0.986 163 S CA 0.689 59.025 58.200 0.227 0.000 0.929 163 S CB 0.451 63.752 63.200 0.169 0.000 0.769 163 S HN 0.880 nan 8.310 nan 0.000 0.529 164 G N 1.348 110.272 108.800 0.206 0.000 2.427 164 G HA2 0.362 4.322 3.960 0.000 0.000 0.306 164 G HA3 0.362 4.322 3.960 0.000 0.000 0.306 164 G C -1.334 173.488 174.900 -0.129 0.000 1.280 164 G CA -0.855 44.180 45.100 -0.109 0.000 0.837 164 G HN 0.240 nan 8.290 nan 0.000 0.482 165 N N -0.748 117.826 118.700 -0.209 0.000 2.322 165 N HA 0.229 4.969 4.740 0.000 0.000 0.270 165 N C 1.196 176.718 175.510 0.019 0.000 1.286 165 N CA 0.018 52.976 53.050 -0.153 0.000 0.948 165 N CB 0.419 38.802 38.487 -0.172 0.000 1.164 165 N HN 0.561 nan 8.380 nan 0.000 0.551 166 Q N -0.684 119.119 119.800 0.005 0.000 2.123 166 Q HA 0.100 4.440 4.340 0.000 0.000 0.199 166 Q C 1.801 177.838 176.000 0.062 0.000 0.966 166 Q CA 2.026 57.850 55.803 0.034 0.000 0.845 166 Q CB -0.817 27.927 28.738 0.011 0.000 0.907 166 Q HN 0.716 nan 8.270 nan 0.000 0.439 167 A N -0.071 122.787 122.820 0.063 0.000 1.917 167 A HA -0.191 4.129 4.320 0.000 0.000 0.219 167 A C 1.987 179.667 177.584 0.159 0.000 1.182 167 A CA 1.600 53.691 52.037 0.090 0.000 0.633 167 A CB -1.072 17.971 19.000 0.071 0.000 0.819 167 A HN 0.586 nan 8.150 nan 0.000 0.448 168 F N 0.903 120.856 119.950 0.005 0.000 2.146 168 F HA 0.003 4.529 4.527 -0.000 0.000 0.298 168 F C 2.498 178.356 175.800 0.097 0.000 1.096 168 F CA 0.987 58.997 58.000 0.017 0.000 1.275 168 F CB -0.606 38.335 39.000 -0.097 0.000 1.008 168 F HN 0.239 nan 8.300 nan 0.000 0.480 169 A N -0.625 122.204 122.820 0.015 0.000 1.972 169 A HA -0.157 4.163 4.320 0.000 0.000 0.219 169 A C 2.357 179.923 177.584 -0.030 0.000 1.169 169 A CA 1.980 53.988 52.037 -0.048 0.000 0.635 169 A CB -1.178 17.845 19.000 0.039 0.000 0.810 169 A HN 0.440 nan 8.150 nan 0.000 0.446 170 S N -1.758 113.955 115.700 0.022 0.000 2.368 170 S HA -0.147 4.323 4.470 0.000 0.000 0.224 170 S C 1.823 176.450 174.600 0.045 0.000 1.029 170 S CA 1.352 59.572 58.200 0.033 0.000 0.988 170 S CB -0.574 62.658 63.200 0.052 0.000 0.838 170 S HN 0.722 nan 8.310 nan 0.000 0.462 171 Y N 2.058 122.329 120.300 -0.048 0.000 2.165 171 Y HA -0.174 4.376 4.550 -0.000 0.000 0.286 171 Y C 2.241 178.123 175.900 -0.030 0.000 1.155 171 Y CA 1.503 59.586 58.100 -0.027 0.000 1.164 171 Y CB -0.269 38.189 38.460 -0.003 0.000 0.978 171 Y HN 0.103 nan 8.280 nan 0.000 0.513 172 M N 0.498 120.102 119.600 0.007 0.000 2.086 172 M HA -0.236 4.244 4.480 0.000 0.000 0.261 172 M C 1.745 178.131 176.300 0.144 0.000 1.067 172 M CA 1.509 56.832 55.300 0.039 0.000 1.116 172 M CB -1.365 31.138 32.600 -0.162 0.000 1.348 172 M HN 0.381 nan 8.290 nan 0.000 0.407 173 N N 0.492 119.221 118.700 0.048 0.000 2.166 173 N HA -0.173 4.567 4.740 0.000 0.000 0.186 173 N C 1.395 176.904 175.510 -0.001 0.000 1.019 173 N CA 1.535 54.605 53.050 0.032 0.000 0.856 173 N CB -0.477 38.001 38.487 -0.016 0.000 0.993 173 N HN 0.480 nan 8.380 nan 0.000 0.426 174 D N 0.226 120.589 120.400 -0.061 0.000 2.162 174 D HA 0.085 4.725 4.640 0.000 0.000 0.203 174 D C 1.756 177.940 176.300 -0.193 0.000 0.967 174 D CA 0.869 54.800 54.000 -0.116 0.000 0.840 174 D CB 0.063 40.784 40.800 -0.131 0.000 0.972 174 D HN 0.200 nan 8.370 nan 0.000 0.482 175 A N -0.821 121.824 122.820 -0.291 0.000 2.016 175 A HA 0.045 4.365 4.320 0.000 0.000 0.217 175 A C 1.107 178.354 177.584 -0.561 0.000 1.162 175 A CA 0.632 52.384 52.037 -0.475 0.000 0.662 175 A CB -0.408 18.193 19.000 -0.666 0.000 0.812 175 A HN 0.329 nan 8.150 nan 0.000 0.450 176 F N -0.424 119.446 119.950 -0.132 0.000 2.698 176 F HA 0.241 4.768 4.527 -0.000 0.000 0.304 176 F C 0.438 176.189 175.800 -0.082 0.000 1.108 176 F CA -0.054 57.898 58.000 -0.080 0.000 1.263 176 F CB -0.068 38.911 39.000 -0.036 0.000 1.013 176 F HN 0.271 nan 8.300 nan 0.000 0.532 177 Q N -0.860 118.946 119.800 0.010 0.000 2.468 177 Q HA -0.176 4.164 4.340 0.000 0.000 0.289 177 Q C 1.001 176.986 176.000 -0.024 0.000 1.299 177 Q CA 0.362 56.154 55.803 -0.019 0.000 0.838 177 Q CB -2.145 26.577 28.738 -0.027 0.000 1.195 177 Q HN 0.332 nan 8.270 nan 0.000 0.456 178 V N -0.597 119.305 119.914 -0.019 0.000 3.078 178 V HA -0.239 3.881 4.120 0.000 0.000 0.265 178 V C 2.032 178.088 176.094 -0.064 0.000 1.122 178 V CA 1.938 64.198 62.300 -0.067 0.000 1.141 178 V CB -0.233 31.543 31.823 -0.079 0.000 0.735 178 V HN 0.543 nan 8.190 nan 0.000 0.498 179 S N -0.248 115.424 115.700 -0.045 0.000 2.409 179 S HA -0.188 4.282 4.470 0.000 0.000 0.237 179 S C 1.107 175.684 174.600 -0.038 0.000 1.060 179 S CA 1.774 59.951 58.200 -0.039 0.000 1.052 179 S CB -0.172 63.009 63.200 -0.032 0.000 0.871 179 S HN 0.623 nan 8.310 nan 0.000 0.465 180 S N -0.589 115.088 115.700 -0.038 0.000 2.546 180 S HA 0.488 4.958 4.470 0.000 0.000 0.274 180 S C -2.780 171.800 174.600 -0.034 0.000 1.121 180 S CA -1.600 56.582 58.200 -0.029 0.000 0.887 180 S CB 1.808 65.001 63.200 -0.012 0.000 1.094 180 S HN -0.177 nan 8.310 nan 0.000 0.474 181 P HA 0.071 nan 4.420 nan 0.000 0.233 181 P C 0.825 178.166 177.300 0.068 0.000 1.167 181 P CA 0.481 63.578 63.100 -0.004 0.000 0.770 181 P CB 0.210 31.903 31.700 -0.012 0.000 0.837 182 E N -0.324 119.908 120.200 0.053 0.000 2.190 182 E HA -0.061 4.289 4.350 0.000 0.000 0.191 182 E C 1.096 177.737 176.600 0.069 0.000 0.978 182 E CA 1.250 57.697 56.400 0.078 0.000 0.839 182 E CB 0.009 29.744 29.700 0.058 0.000 0.787 182 E HN 0.188 nan 8.360 nan 0.000 0.473 183 T N -1.654 112.918 114.554 0.031 0.000 3.069 183 T HA 0.140 4.490 4.350 0.000 0.000 0.252 183 T C 0.692 175.390 174.700 -0.003 0.000 1.053 183 T CA -0.259 61.855 62.100 0.023 0.000 0.964 183 T CB 0.120 68.993 68.868 0.008 0.000 1.005 183 T HN -0.144 nan 8.240 nan 0.000 0.532 184 T N 3.401 117.922 114.554 -0.056 0.000 2.937 184 T HA 0.095 4.445 4.350 0.000 0.000 0.316 184 T C 0.742 175.299 174.700 -0.237 0.000 1.079 184 T CA 0.036 62.028 62.100 -0.180 0.000 1.131 184 T CB 0.651 69.307 68.868 -0.353 0.000 1.000 184 T HN 0.465 nan 8.240 nan 0.000 0.549 185 Q N 0.204 119.909 119.800 -0.158 0.000 2.093 185 Q HA 0.161 4.501 4.340 0.000 0.000 0.217 185 Q C -0.974 175.031 176.000 0.008 0.000 0.785 185 Q CA -0.321 55.502 55.803 0.033 0.000 1.038 185 Q CB 0.873 29.738 28.738 0.211 0.000 1.190 185 Q HN 0.649 nan 8.270 nan 0.000 0.468 186 Y N 0.830 120.832 120.300 -0.496 0.000 2.402 186 Y HA 0.415 4.965 4.550 0.000 0.000 0.325 186 Y C -1.886 173.687 175.900 -0.544 0.000 1.009 186 Y CA -2.603 55.213 58.100 -0.472 0.000 1.278 186 Y CB 0.215 38.406 38.460 -0.449 0.000 1.105 186 Y HN -0.085 nan 8.280 nan 0.000 0.476 187 F N 5.165 125.098 119.950 -0.029 0.000 2.361 187 F HA 0.495 5.022 4.527 0.000 0.000 0.364 187 F C 0.695 176.480 175.800 -0.024 0.000 1.120 187 F CA -0.675 57.316 58.000 -0.017 0.000 1.102 187 F CB 1.040 39.873 39.000 -0.277 0.000 1.183 187 F HN 0.343 nan 8.300 nan 0.000 0.476 188 R N 3.490 124.015 120.500 0.042 0.000 2.565 188 R HA 0.472 4.812 4.340 0.000 0.000 0.286 188 R C -1.214 175.146 176.300 0.100 0.000 1.256 188 R CA -0.315 55.745 56.100 -0.066 0.000 1.238 188 R CB 0.230 30.331 30.300 -0.332 0.000 1.153 188 R HN 0.524 nan 8.270 nan 0.000 0.553 189 V N 3.850 123.816 119.914 0.088 0.000 2.555 189 V HA 0.213 4.333 4.120 0.000 0.000 0.286 189 V C 0.626 176.946 176.094 0.377 0.000 1.044 189 V CA -0.165 62.309 62.300 0.289 0.000 1.026 189 V CB 1.137 33.146 31.823 0.310 0.000 0.981 189 V HN 0.838 nan 8.190 nan 0.000 0.480 190 T N 1.130 115.989 114.554 0.508 0.000 2.906 190 T HA 0.660 5.010 4.350 0.000 0.000 0.295 190 T C -1.007 173.990 174.700 0.495 0.000 1.075 190 T CA -0.780 61.663 62.100 0.573 0.000 1.005 190 T CB 2.032 71.134 68.868 0.390 0.000 1.136 190 T HN 0.808 nan 8.240 nan 0.000 0.498 191 H N 0.430 119.557 119.070 0.094 0.000 2.689 191 H HA 0.664 5.220 4.556 0.000 0.000 0.346 191 H C 0.633 175.908 175.328 -0.089 0.000 1.037 191 H CA 0.532 56.388 56.048 -0.320 0.000 1.234 191 H CB 1.409 30.445 29.762 -1.210 0.000 1.572 191 H HN 1.037 nan 8.280 nan 0.000 0.524 192 S N 3.502 118.931 115.700 -0.452 0.000 4.050 192 S HA -0.367 4.103 4.470 0.000 0.000 0.602 192 S C 0.771 175.399 174.600 0.047 0.000 2.030 192 S CA 2.043 60.023 58.200 -0.367 0.000 4.208 192 S CB -1.586 61.116 63.200 -0.829 0.000 0.290 192 S HN 1.074 nan 8.310 nan 0.000 0.615 193 N N 1.009 119.667 118.700 -0.069 0.000 2.451 193 N HA 0.257 4.997 4.740 0.000 0.000 0.264 193 N C -0.620 174.907 175.510 0.029 0.000 1.167 193 N CA -0.060 53.007 53.050 0.029 0.000 0.898 193 N CB 0.062 38.558 38.487 0.016 0.000 1.176 193 N HN 0.506 nan 8.380 nan 0.000 0.507 194 D N 0.882 121.309 120.400 0.045 0.000 2.520 194 D HA -0.050 4.590 4.640 0.000 0.000 0.243 194 D C 1.164 177.536 176.300 0.120 0.000 1.160 194 D CA 0.411 54.497 54.000 0.143 0.000 0.877 194 D CB 1.007 41.977 40.800 0.282 0.000 1.150 194 D HN 0.510 nan 8.370 nan 0.000 0.494 195 G N 4.017 112.870 108.800 0.088 0.000 2.712 195 G HA2 -0.111 3.849 3.960 0.000 0.000 0.212 195 G HA3 -0.111 3.849 3.960 0.000 0.000 0.212 195 G C 1.579 176.486 174.900 0.012 0.000 1.142 195 G CA -0.078 45.046 45.100 0.040 0.000 0.789 195 G HN 0.553 nan 8.290 nan 0.000 0.535 196 I N 2.007 122.566 120.570 -0.019 0.000 2.252 196 I HA -0.040 4.130 4.170 0.000 0.000 0.245 196 I C -0.296 175.844 176.117 0.038 0.000 1.102 196 I CA 0.612 61.870 61.300 -0.070 0.000 1.385 196 I CB -1.748 36.085 38.000 -0.279 0.000 1.064 196 I HN 0.093 nan 8.210 nan 0.000 0.414 197 P HA -0.094 nan 4.420 nan 0.000 0.236 197 P C 0.826 178.257 177.300 0.219 0.000 1.172 197 P CA 1.090 64.332 63.100 0.236 0.000 0.759 197 P CB -0.167 31.640 31.700 0.179 0.000 0.843 198 N N -0.797 117.943 118.700 0.067 0.000 2.280 198 N HA 0.088 4.828 4.740 0.000 0.000 0.192 198 N C -0.084 175.381 175.510 -0.076 0.000 1.109 198 N CA 0.182 53.231 53.050 -0.001 0.000 0.855 198 N CB 0.387 38.874 38.487 -0.001 0.000 0.974 198 N HN 0.127 nan 8.380 nan 0.000 0.482 199 L N 2.191 123.352 121.223 -0.103 0.000 2.341 199 L HA 0.551 4.891 4.340 0.000 0.000 0.278 199 L C -2.111 174.513 176.870 -0.410 0.000 1.005 199 L CA -2.231 52.469 54.840 -0.234 0.000 0.818 199 L CB 1.949 43.937 42.059 -0.118 0.000 1.259 199 L HN -0.136 nan 8.230 nan 0.000 0.418 200 P HA 0.341 nan 4.420 nan 0.000 0.279 200 P C -2.807 174.213 177.300 -0.466 0.000 1.276 200 P CA -1.894 60.634 63.100 -0.953 0.000 0.801 200 P CB -0.118 30.479 31.700 -1.838 0.000 1.127 201 P HA -0.016 nan 4.420 nan 0.000 0.265 201 P C 0.568 177.849 177.300 -0.031 0.000 1.193 201 P CA 0.336 63.382 63.100 -0.090 0.000 0.765 201 P CB 0.257 31.947 31.700 -0.017 0.000 0.823 202 A N 3.438 126.243 122.820 -0.024 0.000 2.076 202 A HA -0.205 4.115 4.320 0.000 0.000 0.220 202 A C 1.592 179.195 177.584 0.031 0.000 1.160 202 A CA 1.881 53.924 52.037 0.010 0.000 0.653 202 A CB -1.224 17.765 19.000 -0.018 0.000 0.801 202 A HN 0.484 nan 8.150 nan 0.000 0.455 203 D N -0.160 120.253 120.400 0.023 0.000 2.218 203 D HA -0.108 4.532 4.640 0.000 0.000 0.204 203 D C 1.638 177.965 176.300 0.046 0.000 0.976 203 D CA 1.199 55.214 54.000 0.025 0.000 0.853 203 D CB -0.114 40.697 40.800 0.018 0.000 0.939 203 D HN 0.612 nan 8.370 nan 0.000 0.481 204 E N -0.625 119.629 120.200 0.091 0.000 2.502 204 E HA 0.121 4.471 4.350 0.000 0.000 0.194 204 E C 1.132 177.799 176.600 0.110 0.000 1.062 204 E CA 0.373 56.853 56.400 0.135 0.000 0.867 204 E CB 0.405 30.239 29.700 0.224 0.000 0.888 204 E HN 0.359 nan 8.360 nan 0.000 0.510 205 G N 0.493 109.334 108.800 0.068 0.000 2.184 205 G HA2 -0.228 3.732 3.960 0.000 0.000 0.206 205 G HA3 -0.228 3.732 3.960 0.000 0.000 0.206 205 G C -0.218 174.600 174.900 -0.137 0.000 0.995 205 G CA -0.437 44.628 45.100 -0.058 0.000 0.651 205 G HN 0.144 nan 8.290 nan 0.000 0.511 206 Y N 0.843 121.090 120.300 -0.088 0.000 2.326 206 Y HA 0.721 5.271 4.550 -0.000 0.000 0.324 206 Y C 0.718 176.550 175.900 -0.113 0.000 1.291 206 Y CA 0.201 58.236 58.100 -0.108 0.000 1.348 206 Y CB 1.681 40.042 38.460 -0.165 0.000 1.294 206 Y HN 0.734 nan 8.280 nan 0.000 0.525 207 A N 0.405 123.250 122.820 0.041 0.000 2.608 207 A HA 0.568 4.888 4.320 0.000 0.000 0.292 207 A C -1.852 175.722 177.584 -0.016 0.000 1.066 207 A CA -0.816 51.209 52.037 -0.020 0.000 0.676 207 A CB 1.113 20.122 19.000 0.015 0.000 1.277 207 A HN 0.723 nan 8.150 nan 0.000 0.413 208 H N -0.146 118.949 119.070 0.041 0.000 2.479 208 H HA 0.669 5.225 4.556 -0.000 0.000 0.335 208 H C 0.606 175.919 175.328 -0.025 0.000 1.142 208 H CA 0.531 56.590 56.048 0.019 0.000 1.234 208 H CB 1.850 31.594 29.762 -0.029 0.000 1.503 208 H HN 1.013 nan 8.280 nan 0.000 0.510 209 G N -0.297 108.576 108.800 0.122 0.000 2.820 209 G HA2 0.536 4.496 3.960 0.000 0.000 0.291 209 G HA3 0.536 4.496 3.960 0.000 0.000 0.291 209 G C -0.129 174.547 174.900 -0.374 0.000 1.323 209 G CA -0.255 44.831 45.100 -0.025 0.000 1.055 209 G HN 0.846 nan 8.290 nan 0.000 0.520 210 G N -2.447 106.025 108.800 -0.547 0.000 2.829 210 G HA2 0.240 4.200 3.960 0.000 0.000 0.628 210 G HA3 0.240 4.200 3.960 0.000 0.000 0.628 210 G C -0.272 174.289 174.900 -0.564 0.000 1.412 210 G CA -0.017 44.448 45.100 -1.059 0.000 0.864 210 G HN 1.869 nan 8.290 nan 0.000 0.544 211 V N 0.170 119.790 119.914 -0.490 0.000 2.427 211 V HA 0.717 4.837 4.120 0.000 0.000 0.286 211 V C 0.619 176.514 176.094 -0.331 0.000 1.034 211 V CA 0.167 62.256 62.300 -0.352 0.000 0.893 211 V CB 1.406 33.041 31.823 -0.313 0.000 0.982 211 V HN 1.030 nan 8.190 nan 0.000 0.452 212 E N 5.153 125.168 120.200 -0.309 0.000 2.283 212 E HA 0.297 4.647 4.350 0.000 0.000 0.278 212 E C -1.715 174.768 176.600 -0.195 0.000 1.027 212 E CA -0.466 55.832 56.400 -0.171 0.000 0.843 212 E CB 0.887 30.506 29.700 -0.134 0.000 1.062 212 E HN 0.775 nan 8.360 nan 0.000 0.401 213 Y N 4.041 124.452 120.300 0.185 0.000 2.686 213 Y HA 0.184 4.734 4.550 0.000 0.000 0.331 213 Y C -0.883 175.269 175.900 0.419 0.000 0.996 213 Y CA -0.851 57.442 58.100 0.322 0.000 1.293 213 Y CB 0.545 39.214 38.460 0.348 0.000 1.092 213 Y HN 0.550 nan 8.280 nan 0.000 0.524 214 W N 4.237 125.712 121.300 0.292 0.000 2.388 214 W HA 0.460 5.120 4.660 -0.000 0.000 0.308 214 W C -0.089 176.626 176.519 0.327 0.000 1.263 214 W CA -0.757 56.724 57.345 0.227 0.000 1.286 214 W CB 1.125 30.631 29.460 0.078 0.000 1.294 214 W HN 0.303 nan 8.180 nan 0.000 0.493 215 S N 5.404 121.190 115.700 0.144 0.000 2.480 215 S HA 0.720 5.190 4.470 0.000 0.000 0.286 215 S C -0.928 173.550 174.600 -0.203 0.000 1.180 215 S CA -0.559 57.677 58.200 0.060 0.000 1.075 215 S CB 0.568 63.759 63.200 -0.016 0.000 0.996 215 S HN 0.287 nan 8.310 nan 0.000 0.487 216 V N 3.681 123.503 119.914 -0.153 0.000 2.919 216 V HA 0.479 4.599 4.120 0.000 0.000 0.316 216 V C -0.691 175.414 176.094 0.019 0.000 1.077 216 V CA -1.038 61.119 62.300 -0.239 0.000 0.977 216 V CB 2.168 33.742 31.823 -0.415 0.000 1.039 216 V HN 0.824 nan 8.190 nan 0.000 0.441 217 D N 2.324 122.735 120.400 0.018 0.000 2.256 217 D HA 0.447 5.087 4.640 0.000 0.000 0.250 217 D C -2.397 173.900 176.300 -0.006 0.000 1.093 217 D CA -1.143 52.890 54.000 0.054 0.000 0.882 217 D CB 1.047 41.891 40.800 0.073 0.000 1.185 217 D HN 0.331 nan 8.370 nan 0.000 0.437 218 P HA 0.116 nan 4.420 nan 0.000 0.281 218 P C -0.592 176.646 177.300 -0.103 0.000 1.252 218 P CA -0.467 62.552 63.100 -0.136 0.000 0.778 218 P CB -0.006 31.582 31.700 -0.187 0.000 0.895 219 Y N 1.121 121.472 120.300 0.085 0.000 2.610 219 Y HA 0.441 4.991 4.550 0.000 0.000 0.332 219 Y C 0.465 176.482 175.900 0.195 0.000 1.201 219 Y CA -0.636 57.573 58.100 0.182 0.000 1.465 219 Y CB 0.018 38.621 38.460 0.240 0.000 1.283 219 Y HN 0.515 nan 8.280 nan 0.000 0.563 220 S N 1.045 116.952 115.700 0.345 0.000 2.645 220 S HA 0.617 5.087 4.470 0.000 0.000 0.268 220 S C 0.231 174.651 174.600 -0.300 0.000 1.110 220 S CA -0.695 57.428 58.200 -0.128 0.000 0.823 220 S CB 0.744 63.835 63.200 -0.182 0.000 1.091 220 S HN 1.300 nan 8.310 nan 0.000 0.466 221 A N 0.661 122.917 122.820 -0.939 0.000 1.933 221 A HA -0.066 4.254 4.320 0.000 0.000 0.218 221 A C 2.029 179.547 177.584 -0.110 0.000 1.175 221 A CA 1.913 53.713 52.037 -0.395 0.000 0.628 221 A CB -1.079 17.678 19.000 -0.404 0.000 0.814 221 A HN 0.890 nan 8.150 nan 0.000 0.444 222 Q N -0.667 119.035 119.800 -0.164 0.000 2.364 222 Q HA -0.109 4.231 4.340 0.000 0.000 0.207 222 Q C 0.035 175.971 176.000 -0.108 0.000 0.970 222 Q CA 1.110 56.842 55.803 -0.119 0.000 0.888 222 Q CB 0.001 28.668 28.738 -0.118 0.000 0.951 222 Q HN 0.571 nan 8.270 nan 0.000 0.469 223 N N 0.220 118.902 118.700 -0.030 0.000 2.389 223 N HA 0.130 4.870 4.740 0.000 0.000 0.260 223 N C -1.525 174.105 175.510 0.200 0.000 1.191 223 N CA 0.107 53.188 53.050 0.053 0.000 0.885 223 N CB 1.447 39.979 38.487 0.075 0.000 1.162 223 N HN -0.065 nan 8.380 nan 0.000 0.512 224 T N 0.405 115.067 114.554 0.181 0.000 2.812 224 T HA 0.465 4.815 4.350 0.000 0.000 0.282 224 T C -0.586 174.296 174.700 0.303 0.000 0.990 224 T CA -0.359 61.974 62.100 0.388 0.000 0.960 224 T CB 0.888 70.046 68.868 0.484 0.000 0.948 224 T HN -0.118 nan 8.240 nan 0.000 0.438 225 F N 1.516 121.623 119.950 0.263 0.000 2.425 225 F HA 0.562 5.089 4.527 -0.000 0.000 0.331 225 F C 0.237 176.148 175.800 0.185 0.000 1.085 225 F CA -1.331 56.822 58.000 0.256 0.000 1.028 225 F CB 1.167 40.402 39.000 0.392 0.000 1.177 225 F HN 0.156 nan 8.300 nan 0.000 0.487 226 V N 2.599 122.639 119.914 0.211 0.000 2.333 226 V HA 0.265 4.385 4.120 0.000 0.000 0.274 226 V C -0.669 175.419 176.094 -0.010 0.000 1.028 226 V CA -0.606 61.655 62.300 -0.066 0.000 0.851 226 V CB 0.666 32.450 31.823 -0.065 0.000 1.000 226 V HN 0.828 nan 8.190 nan 0.000 0.456 227 c N 4.579 123.123 118.600 -0.093 0.000 2.301 227 c HA 0.802 5.372 4.570 0.000 0.000 0.323 227 c C 0.618 174.625 174.090 -0.139 0.000 1.265 227 c CA -0.651 55.638 56.329 -0.067 0.000 1.503 227 c CB 0.474 42.947 42.510 -0.061 0.000 2.195 227 c HN 0.947 nan 8.230 nan 0.000 0.477 228 T N 0.087 114.580 114.554 -0.102 0.000 2.906 228 T HA 0.940 5.290 4.350 0.000 0.000 0.295 228 T C -0.058 174.596 174.700 -0.078 0.000 1.075 228 T CA 0.306 62.342 62.100 -0.107 0.000 1.005 228 T CB 1.731 70.539 68.868 -0.099 0.000 1.136 228 T HN 2.113 nan 8.240 nan 0.000 0.498 229 G N 0.891 109.646 108.800 -0.074 0.000 2.566 229 G HA2 0.070 4.030 3.960 0.000 0.000 0.599 229 G HA3 0.070 4.030 3.960 0.000 0.000 0.599 229 G C -1.524 173.344 174.900 -0.053 0.000 1.292 229 G CA -0.558 44.509 45.100 -0.055 0.000 0.922 229 G HN 0.939 nan 8.290 nan 0.000 0.514 230 D N 2.111 122.486 120.400 -0.041 0.000 2.505 230 D HA 0.481 5.121 4.640 0.000 0.000 0.242 230 D C 0.165 176.443 176.300 -0.038 0.000 1.136 230 D CA 0.260 54.239 54.000 -0.036 0.000 0.954 230 D CB 0.452 41.236 40.800 -0.027 0.000 1.002 230 D HN 0.692 nan 8.370 nan 0.000 0.512 231 E N -0.791 119.380 120.200 -0.048 0.000 2.388 231 E HA 0.215 4.565 4.350 0.000 0.000 0.289 231 E C -1.038 175.519 176.600 -0.072 0.000 0.944 231 E CA -1.007 55.362 56.400 -0.052 0.000 0.792 231 E CB 0.903 30.574 29.700 -0.048 0.000 1.239 231 E HN -0.133 nan 8.360 nan 0.000 0.412 232 V N 3.602 123.474 119.914 -0.070 0.000 2.479 232 V HA -0.089 4.031 4.120 0.000 0.000 0.284 232 V C 0.330 176.346 176.094 -0.131 0.000 0.981 232 V CA 1.098 63.343 62.300 -0.091 0.000 1.139 232 V CB -1.241 30.537 31.823 -0.074 0.000 0.947 232 V HN 0.755 nan 8.190 nan 0.000 0.468 233 Q N 3.331 123.017 119.800 -0.191 0.000 2.814 233 Q HA 0.499 4.839 4.340 0.000 0.000 0.322 233 Q C 0.375 176.075 176.000 -0.500 0.000 0.888 233 Q CA -0.479 55.154 55.803 -0.283 0.000 0.768 233 Q CB 1.206 29.814 28.738 -0.216 0.000 1.443 233 Q HN 0.443 nan 8.270 nan 0.000 0.497 234 c N -0.827 117.293 118.600 -0.800 0.000 0.205 234 c HA -0.382 4.188 4.570 0.000 0.000 0.018 234 c C 2.389 175.427 174.090 -1.754 0.000 0.178 234 c CA 1.010 56.284 56.329 -1.758 0.000 0.501 234 c CB -1.893 39.957 42.510 -1.100 0.000 3.212 234 c HN 1.121 nan 8.230 nan 0.000 1.118 235 C N 1.442 119.854 119.300 -1.480 0.000 2.432 235 C HA -0.072 4.388 4.460 0.000 0.000 0.277 235 C C 2.508 177.324 174.990 -0.290 0.000 1.249 235 C CA 2.079 60.739 59.018 -0.597 0.000 1.725 235 C CB -1.951 25.705 27.740 -0.140 0.000 2.028 235 C HN 0.774 nan 8.230 nan 0.000 0.477 236 E N -0.143 119.907 120.200 -0.251 0.000 2.331 236 E HA -0.148 4.202 4.350 0.000 0.000 0.199 236 E C 1.851 178.366 176.600 -0.141 0.000 1.008 236 E CA 1.092 57.417 56.400 -0.124 0.000 0.843 236 E CB -0.089 29.564 29.700 -0.078 0.000 0.761 236 E HN 0.785 nan 8.360 nan 0.000 0.507 237 A N -0.043 122.641 122.820 -0.227 0.000 2.348 237 A HA 0.033 4.353 4.320 0.000 0.000 0.224 237 A C 1.510 179.017 177.584 -0.129 0.000 1.227 237 A CA -0.155 51.776 52.037 -0.177 0.000 0.885 237 A CB 0.392 19.262 19.000 -0.216 0.000 0.933 237 A HN 0.015 nan 8.150 nan 0.000 0.506 238 Q N -0.723 119.012 119.800 -0.108 0.000 2.424 238 Q HA 0.122 4.462 4.340 0.000 0.000 0.204 238 Q C 1.142 177.135 176.000 -0.011 0.000 0.933 238 Q CA 0.665 56.453 55.803 -0.026 0.000 0.929 238 Q CB -0.213 28.554 28.738 0.048 0.000 1.037 238 Q HN 0.930 nan 8.270 nan 0.000 0.511 239 G N 1.260 110.047 108.800 -0.023 0.000 2.295 239 G HA2 -0.230 3.730 3.960 0.000 0.000 0.287 239 G HA3 -0.230 3.730 3.960 0.000 0.000 0.287 239 G C 0.449 175.351 174.900 0.004 0.000 1.055 239 G CA 0.124 45.218 45.100 -0.010 0.000 0.922 239 G HN 0.506 nan 8.290 nan 0.000 0.503 240 G N -1.130 107.677 108.800 0.012 0.000 2.483 240 G HA2 0.475 4.435 3.960 0.000 0.000 0.248 240 G HA3 0.475 4.435 3.960 0.000 0.000 0.248 240 G C 0.661 175.573 174.900 0.020 0.000 1.248 240 G CA 0.785 45.898 45.100 0.022 0.000 0.838 240 G HN 0.541 nan 8.290 nan 0.000 0.566 241 Q N 0.863 120.677 119.800 0.023 0.000 1.406 241 Q HA 0.361 4.701 4.340 0.000 0.000 0.606 241 Q C 0.984 176.995 176.000 0.019 0.000 0.922 241 Q CA 1.613 57.429 55.803 0.021 0.000 0.902 241 Q CB -0.510 28.243 28.738 0.024 0.000 0.946 241 Q HN 0.850 nan 8.270 nan 0.000 0.350 242 G N -2.048 106.764 108.800 0.021 0.000 2.684 242 G HA2 0.478 4.438 3.960 0.000 0.000 0.289 242 G HA3 0.478 4.438 3.960 0.000 0.000 0.289 242 G C -1.333 173.570 174.900 0.006 0.000 1.416 242 G CA -0.135 44.966 45.100 0.002 0.000 1.235 242 G HN 0.666 nan 8.290 nan 0.000 0.576 243 V N 0.929 120.820 119.914 -0.038 0.000 6.241 243 V HA -0.247 3.873 4.120 0.000 0.000 0.296 243 V C 0.812 176.984 176.094 0.131 0.000 0.558 243 V CA 1.217 63.547 62.300 0.049 0.000 0.647 243 V CB -2.527 29.336 31.823 0.066 0.000 0.380 243 V HN 1.093 nan 8.190 nan 0.000 0.685 244 N N -0.679 118.114 118.700 0.155 0.000 2.563 244 N HA 0.502 5.242 4.740 0.000 0.000 0.288 244 N C 0.424 176.028 175.510 0.157 0.000 1.246 244 N CA -0.538 52.587 53.050 0.125 0.000 0.946 244 N CB 1.149 39.687 38.487 0.084 0.000 1.213 244 N HN 0.071 nan 8.380 nan 0.000 0.578 245 D N 0.351 120.816 120.400 0.109 0.000 2.172 245 D HA -0.199 4.441 4.640 0.000 0.000 0.196 245 D C 1.921 178.301 176.300 0.133 0.000 0.999 245 D CA 1.600 55.663 54.000 0.106 0.000 0.856 245 D CB -0.665 40.181 40.800 0.076 0.000 0.934 245 D HN 0.672 nan 8.370 nan 0.000 0.453 246 A N 0.197 123.077 122.820 0.101 0.000 1.933 246 A HA -0.233 4.087 4.320 0.000 0.000 0.218 246 A C 2.042 179.767 177.584 0.235 0.000 1.175 246 A CA 1.990 54.060 52.037 0.055 0.000 0.628 246 A CB -0.819 18.048 19.000 -0.221 0.000 0.814 246 A HN 0.380 nan 8.150 nan 0.000 0.444 247 H N 0.428 119.623 119.070 0.209 0.000 2.389 247 H HA -0.084 4.472 4.556 0.000 0.000 0.299 247 H C 2.164 177.812 175.328 0.533 0.000 1.081 247 H CA 2.369 58.652 56.048 0.392 0.000 1.345 247 H CB -0.268 29.651 29.762 0.262 0.000 1.393 247 H HN 0.481 nan 8.280 nan 0.000 0.520 248 T N -2.843 111.804 114.554 0.155 0.000 3.113 248 T HA 0.049 4.399 4.350 0.000 0.000 0.256 248 T C 0.307 175.002 174.700 -0.009 0.000 1.131 248 T CA 0.610 62.715 62.100 0.009 0.000 1.074 248 T CB -0.231 68.660 68.868 0.039 0.000 0.944 248 T HN 0.228 nan 8.240 nan 0.000 0.516 249 T N 2.034 116.633 114.554 0.076 0.000 2.963 249 T HA 0.437 4.787 4.350 0.000 0.000 0.328 249 T C -1.717 172.837 174.700 -0.243 0.000 1.048 249 T CA -0.536 61.544 62.100 -0.034 0.000 1.033 249 T CB 0.326 69.179 68.868 -0.024 0.000 1.010 249 T HN 0.182 nan 8.240 nan 0.000 0.469 250 Y N 1.506 121.579 120.300 -0.378 0.000 2.331 250 Y HA 0.478 5.028 4.550 0.000 0.000 0.338 250 Y C 0.566 176.089 175.900 -0.630 0.000 0.992 250 Y CA -1.796 55.942 58.100 -0.603 0.000 1.121 250 Y CB 0.467 38.674 38.460 -0.422 0.000 1.184 250 Y HN 0.717 nan 8.280 nan 0.000 0.469 251 F N 1.769 121.315 119.950 -0.674 0.000 3.027 251 F HA -0.251 4.276 4.527 -0.000 0.000 0.276 251 F C 1.463 176.519 175.800 -1.240 0.000 0.967 251 F CA 0.852 58.196 58.000 -1.093 0.000 0.929 251 F CB -1.370 37.264 39.000 -0.609 0.000 0.873 251 F HN 0.901 nan 8.300 nan 0.000 0.787 252 G N 0.160 108.387 108.800 -0.955 0.000 2.180 252 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 252 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 252 G C 0.059 174.914 174.900 -0.076 0.000 0.989 252 G CA 0.494 45.433 45.100 -0.269 0.000 0.692 252 G HN 0.509 nan 8.290 nan 0.000 0.526 253 M N 1.527 121.049 119.600 -0.129 0.000 2.046 253 M HA 0.324 4.804 4.480 0.000 0.000 0.309 253 M C -0.120 176.178 176.300 -0.003 0.000 0.935 253 M CA -0.379 54.936 55.300 0.026 0.000 0.915 253 M CB 1.818 34.313 32.600 -0.175 0.000 1.474 253 M HN 0.028 nan 8.290 nan 0.000 0.415 254 T N 1.013 115.627 114.554 0.099 0.000 2.897 254 T HA 0.143 4.493 4.350 0.000 0.000 0.294 254 T C 1.282 175.977 174.700 -0.009 0.000 1.004 254 T CA -0.335 61.766 62.100 0.002 0.000 1.106 254 T CB 1.386 70.258 68.868 0.006 0.000 0.949 254 T HN 0.677 nan 8.240 nan 0.000 0.520 255 S N 2.611 118.153 115.700 -0.264 0.000 2.378 255 S HA -0.166 4.304 4.470 0.000 0.000 0.229 255 S C 2.218 176.701 174.600 -0.195 0.000 1.052 255 S CA 1.644 59.548 58.200 -0.493 0.000 1.084 255 S CB -0.766 61.714 63.200 -1.199 0.000 0.950 255 S HN 0.908 nan 8.310 nan 0.000 0.440 256 G N 1.820 110.529 108.800 -0.152 0.000 2.813 256 G HA2 0.260 4.220 3.960 0.000 0.000 0.208 256 G HA3 0.260 4.220 3.960 0.000 0.000 0.208 256 G C 0.655 175.547 174.900 -0.012 0.000 1.395 256 G CA 0.464 45.541 45.100 -0.039 0.000 0.849 256 G HN 0.766 nan 8.290 nan 0.000 0.617 257 A N -1.527 121.254 122.820 -0.064 0.000 2.582 257 A HA 0.243 4.563 4.320 0.000 0.000 0.248 257 A C 0.218 177.552 177.584 -0.416 0.000 1.127 257 A CA 0.998 52.935 52.037 -0.168 0.000 0.822 257 A CB -0.296 18.623 19.000 -0.134 0.000 1.069 257 A HN 0.848 nan 8.150 nan 0.000 0.522 258 c N 0.394 118.607 118.600 -0.644 0.000 3.335 258 c HA 0.358 4.928 4.570 0.000 0.000 0.217 258 c C 1.802 175.307 174.090 -0.974 0.000 1.330 258 c CA 0.059 55.554 56.329 -1.389 0.000 1.470 258 c CB -1.168 40.721 42.510 -1.036 0.000 1.806 258 c HN 0.991 nan 8.230 nan 0.000 0.468 259 T N -2.402 111.786 114.554 -0.609 0.000 2.962 259 T HA -0.097 4.253 4.350 0.000 0.000 0.270 259 T C 0.691 175.327 174.700 -0.108 0.000 1.088 259 T CA 0.557 62.530 62.100 -0.212 0.000 1.127 259 T CB 0.027 68.894 68.868 -0.003 0.000 0.883 259 T HN 0.762 nan 8.240 nan 0.000 0.493 260 W N 0.000 121.269 121.300 -0.052 0.000 2.388 260 W HA 0.000 4.660 4.660 0.000 0.000 0.303 260 W CA 0.000 57.311 57.345 -0.057 0.000 1.226 260 W CB 0.000 29.412 29.460 -0.080 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535