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 2vvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSAIKPDMKI NLRMEGNVNG HHFVIDGDGT GKPFEGKQSM DLEVKEGGPL DATA SEQUENCE PFAFDILTTA FXXXNRVFAE YPDHIQDYFK QSFPKGYSWE RSLTFEDGGI DATA SEQUENCE CIARNDITME GDTFYNKVRF HGVNFPANGP VMQKKTLKWE PSTEKMYVRD DATA SEQUENCE GVLTGDITMA LLLEGNAHYR CDSRTTYKAK EKGVKLPGYH LVDHCIEILS DATA SEQUENCE HDKDYNKVKL YEHAVAHSGL PDN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.323 176.300 0.038 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 S N 1.798 117.529 115.700 0.051 0.000 2.560 2 S HA 0.506 4.972 4.470 -0.005 0.000 0.284 2 S C 1.240 175.881 174.600 0.068 0.000 1.327 2 S CA 0.295 58.540 58.200 0.075 0.000 1.055 2 S CB 1.076 64.346 63.200 0.116 0.000 0.868 2 S HN 0.549 nan 8.310 nan 0.000 0.506 3 A N 3.245 126.111 122.820 0.077 0.000 2.015 3 A HA 0.080 4.397 4.320 -0.005 0.000 0.219 3 A C 0.785 178.373 177.584 0.007 0.000 1.163 3 A CA 0.788 52.862 52.037 0.062 0.000 0.646 3 A CB -0.230 18.851 19.000 0.134 0.000 0.806 3 A HN 0.681 nan 8.150 nan 0.000 0.448 4 I N 0.940 121.536 120.570 0.043 0.000 2.325 4 I HA 0.301 4.468 4.170 -0.005 0.000 0.291 4 I C -0.463 175.711 176.117 0.096 0.000 1.019 4 I CA -0.252 61.035 61.300 -0.022 0.000 1.302 4 I CB 0.759 38.698 38.000 -0.102 0.000 1.401 4 I HN 0.096 nan 8.210 nan 0.000 0.485 5 K N 7.617 128.033 120.400 0.025 0.000 2.118 5 K HA 0.461 4.777 4.320 -0.005 0.000 0.254 5 K C -1.703 175.012 176.600 0.191 0.000 0.961 5 K CA -1.386 54.974 56.287 0.121 0.000 0.876 5 K CB 0.668 33.187 32.500 0.032 0.000 1.077 5 K HN 0.135 nan 8.250 nan 0.000 0.440 6 P HA -0.150 nan 4.420 nan 0.000 0.216 6 P C -0.745 176.672 177.300 0.194 0.000 1.150 6 P CA 1.363 64.650 63.100 0.313 0.000 0.837 6 P CB 0.311 32.136 31.700 0.208 0.000 0.786 7 D N -0.475 120.002 120.400 0.128 0.000 2.505 7 D HA 0.321 4.958 4.640 -0.005 0.000 0.250 7 D C -0.026 176.321 176.300 0.078 0.000 1.164 7 D CA -0.025 54.042 54.000 0.110 0.000 0.870 7 D CB 1.307 42.158 40.800 0.084 0.000 1.160 7 D HN 0.032 nan 8.370 nan 0.000 0.549 8 M N 1.037 120.711 119.600 0.123 0.000 2.662 8 M HA 0.394 4.871 4.480 -0.005 0.000 0.310 8 M C -0.060 176.307 176.300 0.111 0.000 1.204 8 M CA -0.781 54.560 55.300 0.070 0.000 0.891 8 M CB 2.838 35.447 32.600 0.015 0.000 1.732 8 M HN -0.153 nan 8.290 nan 0.000 0.467 9 K N 1.204 121.614 120.400 0.016 0.000 2.123 9 K HA 0.786 5.103 4.320 -0.005 0.000 0.248 9 K C -1.290 175.336 176.600 0.043 0.000 0.969 9 K CA -0.552 55.742 56.287 0.011 0.000 0.882 9 K CB 1.742 34.212 32.500 -0.050 0.000 1.080 9 K HN 0.468 nan 8.250 nan 0.000 0.441 10 I N 1.316 121.905 120.570 0.032 0.000 2.478 10 I HA 0.211 4.378 4.170 -0.005 0.000 0.287 10 I C -0.675 175.429 176.117 -0.021 0.000 1.042 10 I CA -0.608 60.730 61.300 0.063 0.000 1.067 10 I CB 1.726 39.789 38.000 0.105 0.000 1.233 10 I HN 0.510 nan 8.210 nan 0.000 0.431 11 N N 7.535 126.178 118.700 -0.094 0.000 2.321 11 N HA 0.700 5.437 4.740 -0.005 0.000 0.299 11 N C -1.851 173.711 175.510 0.087 0.000 1.048 11 N CA -0.429 52.605 53.050 -0.027 0.000 0.836 11 N CB 2.509 40.951 38.487 -0.076 0.000 1.269 11 N HN 0.646 nan 8.380 nan 0.000 0.486 12 L N 2.313 123.613 121.223 0.127 0.000 2.472 12 L HA 0.573 4.910 4.340 -0.005 0.000 0.260 12 L C -1.526 175.446 176.870 0.171 0.000 0.963 12 L CA -0.758 54.184 54.840 0.170 0.000 0.829 12 L CB 1.985 44.168 42.059 0.207 0.000 1.348 12 L HN 0.584 nan 8.230 nan 0.000 0.408 13 R N 4.901 125.502 120.500 0.168 0.000 2.483 13 R HA 0.587 4.923 4.340 -0.005 0.000 0.303 13 R C -1.502 174.886 176.300 0.146 0.000 0.987 13 R CA -0.416 55.775 56.100 0.152 0.000 0.881 13 R CB 1.549 31.919 30.300 0.117 0.000 1.177 13 R HN 0.771 nan 8.270 nan 0.000 0.451 14 M N 3.229 122.943 119.600 0.189 0.000 2.336 14 M HA 0.460 4.936 4.480 -0.005 0.000 0.342 14 M C -1.184 175.151 176.300 0.059 0.000 1.128 14 M CA -0.199 55.188 55.300 0.146 0.000 1.016 14 M CB 1.523 34.272 32.600 0.248 0.000 1.665 14 M HN 0.668 nan 8.290 nan 0.000 0.445 15 E N 2.723 122.883 120.200 -0.067 0.000 2.266 15 E HA 0.786 5.133 4.350 -0.005 0.000 0.268 15 E C -0.748 175.554 176.600 -0.496 0.000 0.879 15 E CA -0.882 55.366 56.400 -0.253 0.000 0.762 15 E CB 2.513 32.151 29.700 -0.103 0.000 1.199 15 E HN 0.935 nan 8.360 nan 0.000 0.422 16 G N 1.574 109.734 108.800 -1.066 0.000 2.600 16 G HA2 0.363 4.320 3.960 -0.005 0.000 0.293 16 G HA3 0.363 4.320 3.960 -0.005 0.000 0.293 16 G C -1.621 172.597 174.900 -1.137 0.000 1.408 16 G CA -0.520 43.853 45.100 -1.213 0.000 0.782 16 G HN 0.346 nan 8.290 nan 0.000 0.482 17 N N -0.515 117.895 118.700 -0.484 0.000 2.503 17 N HA 0.465 5.202 4.740 -0.005 0.000 0.287 17 N C -1.771 173.910 175.510 0.285 0.000 1.096 17 N CA -0.219 52.874 53.050 0.072 0.000 0.936 17 N CB 2.254 40.867 38.487 0.210 0.000 1.570 17 N HN 0.356 nan 8.380 nan 0.000 0.504 18 V N 3.921 124.059 119.914 0.373 0.000 2.444 18 V HA 0.363 4.479 4.120 -0.005 0.000 0.294 18 V C 0.202 176.407 176.094 0.185 0.000 1.022 18 V CA -0.648 61.739 62.300 0.144 0.000 0.850 18 V CB 1.133 32.645 31.823 -0.518 0.000 0.992 18 V HN 0.813 nan 8.190 nan 0.000 0.426 19 N N 3.947 122.771 118.700 0.207 0.000 2.708 19 N HA -0.213 4.523 4.740 -0.005 0.000 0.249 19 N C 1.121 176.752 175.510 0.202 0.000 1.097 19 N CA 1.909 55.077 53.050 0.197 0.000 0.710 19 N CB -1.024 37.579 38.487 0.193 0.000 1.032 19 N HN 1.479 nan 8.380 nan 0.000 0.551 20 G N -1.760 107.167 108.800 0.212 0.000 2.195 20 G HA2 -0.359 3.598 3.960 -0.005 0.000 0.246 20 G HA3 -0.359 3.598 3.960 -0.005 0.000 0.246 20 G C -0.132 174.920 174.900 0.252 0.000 0.984 20 G CA 0.461 45.680 45.100 0.198 0.000 0.633 20 G HN 0.837 nan 8.290 nan 0.000 0.525 21 H N 1.064 120.279 119.070 0.242 0.000 2.705 21 H HA 0.554 5.107 4.556 -0.006 0.000 0.291 21 H C 0.494 176.066 175.328 0.406 0.000 1.085 21 H CA -0.502 55.730 56.048 0.307 0.000 1.357 21 H CB 0.183 30.150 29.762 0.341 0.000 1.419 21 H HN 0.334 nan 8.280 nan 0.000 0.462 22 H N 6.121 125.161 119.070 -0.050 0.000 2.582 22 H HA 0.232 4.785 4.556 -0.006 0.000 0.345 22 H C -0.994 174.397 175.328 0.105 0.000 1.104 22 H CA -0.135 55.902 56.048 -0.018 0.000 1.390 22 H CB 0.422 30.140 29.762 -0.073 0.000 1.461 22 H HN 0.648 nan 8.280 nan 0.000 0.551 23 F N 1.506 121.105 119.950 -0.585 0.000 2.654 23 F HA 0.541 5.064 4.527 -0.006 0.000 0.308 23 F C -2.091 173.494 175.800 -0.359 0.000 1.108 23 F CA -1.021 56.807 58.000 -0.287 0.000 0.957 23 F CB 0.861 39.895 39.000 0.055 0.000 1.309 23 F HN 0.144 nan 8.300 nan 0.000 0.446 24 V N 3.218 123.166 119.914 0.056 0.000 2.638 24 V HA 0.596 4.713 4.120 -0.005 0.000 0.306 24 V C -0.584 175.638 176.094 0.213 0.000 1.052 24 V CA -0.676 61.668 62.300 0.072 0.000 0.885 24 V CB 1.877 33.735 31.823 0.059 0.000 0.999 24 V HN 0.750 nan 8.190 nan 0.000 0.424 25 I N 3.370 124.091 120.570 0.251 0.000 2.499 25 I HA 0.488 4.654 4.170 -0.005 0.000 0.288 25 I C -1.209 175.039 176.117 0.219 0.000 1.048 25 I CA -0.514 60.948 61.300 0.269 0.000 1.062 25 I CB 2.319 40.561 38.000 0.404 0.000 1.238 25 I HN 0.470 nan 8.210 nan 0.000 0.426 26 D N 4.203 124.690 120.400 0.145 0.000 2.163 26 D HA 0.650 5.287 4.640 -0.005 0.000 0.248 26 D C -0.037 176.302 176.300 0.065 0.000 1.035 26 D CA -0.030 54.037 54.000 0.113 0.000 0.872 26 D CB 2.311 43.163 40.800 0.087 0.000 1.183 26 D HN 0.703 nan 8.370 nan 0.000 0.445 27 G N 0.681 109.522 108.800 0.068 0.000 2.591 27 G HA2 0.517 4.474 3.960 -0.005 0.000 0.306 27 G HA3 0.517 4.474 3.960 -0.005 0.000 0.306 27 G C -1.275 173.644 174.900 0.031 0.000 1.334 27 G CA -0.569 44.541 45.100 0.017 0.000 0.981 27 G HN 0.229 nan 8.290 nan 0.000 0.491 28 D N 0.184 120.587 120.400 0.005 0.000 2.788 28 D HA 0.639 5.276 4.640 -0.005 0.000 0.247 28 D C 0.130 176.424 176.300 -0.009 0.000 1.236 28 D CA 0.026 54.029 54.000 0.005 0.000 0.898 28 D CB 2.123 42.928 40.800 0.009 0.000 1.401 28 D HN 0.714 nan 8.370 nan 0.000 0.549 29 G N 0.146 108.940 108.800 -0.010 0.000 2.788 29 G HA2 0.754 4.710 3.960 -0.005 0.000 0.293 29 G HA3 0.754 4.710 3.960 -0.005 0.000 0.293 29 G C -1.061 173.828 174.900 -0.020 0.000 1.392 29 G CA -0.623 44.463 45.100 -0.024 0.000 0.810 29 G HN 0.373 nan 8.290 nan 0.000 0.508 30 T N -3.251 111.282 114.554 -0.036 0.000 2.900 30 T HA 0.848 5.194 4.350 -0.005 0.000 0.303 30 T C -0.171 174.492 174.700 -0.062 0.000 1.142 30 T CA -0.112 61.983 62.100 -0.008 0.000 1.007 30 T CB 2.006 70.884 68.868 0.016 0.000 1.156 30 T HN 1.920 nan 8.240 nan 0.000 0.490 31 G N 0.463 109.283 108.800 0.033 0.000 2.660 31 G HA2 0.619 4.576 3.960 -0.005 0.000 0.290 31 G HA3 0.619 4.576 3.960 -0.005 0.000 0.290 31 G C -1.923 173.177 174.900 0.333 0.000 1.432 31 G CA -1.132 43.992 45.100 0.040 0.000 0.807 31 G HN 0.738 nan 8.290 nan 0.000 0.485 32 K N 1.688 122.293 120.400 0.342 0.000 2.530 32 K HA 0.298 4.614 4.320 -0.005 0.000 0.230 32 K C -1.984 174.783 176.600 0.279 0.000 1.002 32 K CA -1.682 54.773 56.287 0.280 0.000 1.014 32 K CB 2.876 35.493 32.500 0.196 0.000 1.286 32 K HN 0.085 nan 8.250 nan 0.000 0.480 33 P HA -0.168 nan 4.420 nan 0.000 0.216 33 P C 0.525 177.688 177.300 -0.227 0.000 1.153 33 P CA 1.333 64.253 63.100 -0.300 0.000 0.858 33 P CB 0.114 31.393 31.700 -0.701 0.000 0.789 34 F N -0.575 119.427 119.950 0.087 0.000 2.558 34 F HA -0.009 4.515 4.527 -0.005 0.000 0.298 34 F C 1.965 177.827 175.800 0.103 0.000 1.119 34 F CA 0.863 58.914 58.000 0.086 0.000 1.451 34 F CB -0.522 38.517 39.000 0.066 0.000 1.091 34 F HN -0.017 nan 8.300 nan 0.000 0.563 35 E N -0.432 119.918 120.200 0.250 0.000 2.476 35 E HA 0.163 4.510 4.350 -0.005 0.000 0.199 35 E C 1.483 178.197 176.600 0.190 0.000 1.021 35 E CA 0.353 56.868 56.400 0.192 0.000 0.907 35 E CB 0.345 30.131 29.700 0.144 0.000 0.974 35 E HN 0.309 nan 8.360 nan 0.000 0.489 36 G N 2.540 111.461 108.800 0.202 0.000 2.273 36 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.280 36 G HA3 -0.314 3.643 3.960 -0.005 0.000 0.280 36 G C -0.206 174.817 174.900 0.206 0.000 1.047 36 G CA 0.587 45.819 45.100 0.220 0.000 0.869 36 G HN 0.125 nan 8.290 nan 0.000 0.502 37 K N -0.068 120.417 120.400 0.142 0.000 2.378 37 K HA 0.619 4.936 4.320 -0.005 0.000 0.252 37 K C 0.033 176.575 176.600 -0.096 0.000 0.931 37 K CA -0.732 55.535 56.287 -0.033 0.000 0.794 37 K CB 1.815 34.312 32.500 -0.006 0.000 1.181 37 K HN 0.568 nan 8.250 nan 0.000 0.425 38 Q N 0.097 119.716 119.800 -0.302 0.000 2.435 38 Q HA 0.616 4.953 4.340 -0.005 0.000 0.282 38 Q C -1.364 174.521 176.000 -0.191 0.000 1.020 38 Q CA -0.993 54.584 55.803 -0.377 0.000 0.820 38 Q CB 2.135 30.355 28.738 -0.862 0.000 1.436 38 Q HN 0.402 nan 8.270 nan 0.000 0.395 39 S N 1.624 117.274 115.700 -0.083 0.000 2.570 39 S HA 0.813 5.280 4.470 -0.005 0.000 0.286 39 S C -1.199 173.384 174.600 -0.029 0.000 1.099 39 S CA -0.817 57.403 58.200 0.034 0.000 0.913 39 S CB 1.769 65.040 63.200 0.118 0.000 1.085 39 S HN 0.706 nan 8.310 nan 0.000 0.480 40 M N 2.032 121.626 119.600 -0.009 0.000 2.371 40 M HA 0.384 4.860 4.480 -0.005 0.000 0.287 40 M C -2.242 174.031 176.300 -0.045 0.000 1.149 40 M CA -0.478 54.802 55.300 -0.033 0.000 0.929 40 M CB 1.803 34.380 32.600 -0.039 0.000 1.683 40 M HN 0.511 nan 8.290 nan 0.000 0.470 41 D N 5.363 125.733 120.400 -0.049 0.000 2.232 41 D HA 0.505 5.142 4.640 -0.005 0.000 0.242 41 D C -1.032 175.217 176.300 -0.084 0.000 1.093 41 D CA 0.002 53.964 54.000 -0.063 0.000 0.845 41 D CB 1.561 42.334 40.800 -0.045 0.000 1.124 41 D HN 0.512 nan 8.370 nan 0.000 0.467 42 L N 1.692 122.843 121.223 -0.120 0.000 2.346 42 L HA 0.443 4.779 4.340 -0.005 0.000 0.274 42 L C 0.175 177.006 176.870 -0.065 0.000 1.007 42 L CA -0.633 54.127 54.840 -0.134 0.000 0.818 42 L CB 2.150 44.054 42.059 -0.258 0.000 1.284 42 L HN 0.248 nan 8.230 nan 0.000 0.424 43 E N 1.754 121.950 120.200 -0.006 0.000 2.246 43 E HA 0.382 4.729 4.350 -0.005 0.000 0.266 43 E C -1.509 175.142 176.600 0.085 0.000 0.880 43 E CA -0.729 55.687 56.400 0.025 0.000 0.762 43 E CB 2.293 32.004 29.700 0.018 0.000 1.180 43 E HN 0.307 nan 8.360 nan 0.000 0.416 44 V N 6.148 126.125 119.914 0.104 0.000 2.439 44 V HA 0.052 4.169 4.120 -0.005 0.000 0.271 44 V C 1.046 177.206 176.094 0.111 0.000 1.040 44 V CA 0.030 62.415 62.300 0.142 0.000 1.002 44 V CB 0.843 32.751 31.823 0.141 0.000 1.000 44 V HN 0.675 nan 8.190 nan 0.000 0.477 45 K N 3.017 123.490 120.400 0.122 0.000 2.242 45 K HA 0.250 4.567 4.320 -0.005 0.000 0.200 45 K C 0.423 177.085 176.600 0.104 0.000 1.050 45 K CA 0.592 56.938 56.287 0.099 0.000 0.981 45 K CB 0.644 33.200 32.500 0.094 0.000 0.795 45 K HN 0.699 nan 8.250 nan 0.000 0.477 46 E N -0.958 119.319 120.200 0.128 0.000 2.314 46 E HA 0.409 4.756 4.350 -0.005 0.000 0.272 46 E C -0.267 176.437 176.600 0.172 0.000 0.884 46 E CA -0.267 56.213 56.400 0.134 0.000 0.753 46 E CB 2.095 31.879 29.700 0.140 0.000 1.213 46 E HN 0.207 nan 8.360 nan 0.000 0.432 47 G N 1.837 110.739 108.800 0.169 0.000 2.175 47 G HA2 -0.229 3.728 3.960 -0.005 0.000 0.244 47 G HA3 -0.229 3.728 3.960 -0.005 0.000 0.244 47 G C 0.466 175.561 174.900 0.325 0.000 0.982 47 G CA -0.260 44.989 45.100 0.248 0.000 0.641 47 G HN 0.742 nan 8.290 nan 0.000 0.527 48 G N 0.757 109.663 108.800 0.176 0.000 2.467 48 G HA2 0.611 4.567 3.960 -0.005 0.000 0.257 48 G HA3 0.611 4.567 3.960 -0.005 0.000 0.257 48 G C -1.228 173.723 174.900 0.086 0.000 1.227 48 G CA -0.232 44.928 45.100 0.101 0.000 0.835 48 G HN 0.339 nan 8.290 nan 0.000 0.556 49 P HA 0.254 nan 4.420 nan 0.000 0.280 49 P C -0.004 177.220 177.300 -0.127 0.000 1.244 49 P CA -0.498 62.586 63.100 -0.026 0.000 0.784 49 P CB 1.318 32.999 31.700 -0.032 0.000 0.913 50 L N 5.240 126.313 121.223 -0.251 0.000 2.499 50 L HA 0.070 4.407 4.340 -0.005 0.000 0.273 50 L C -0.975 175.516 176.870 -0.631 0.000 1.195 50 L CA -1.165 53.306 54.840 -0.616 0.000 0.882 50 L CB 0.164 41.631 42.059 -0.986 0.000 1.133 50 L HN 0.331 nan 8.230 nan 0.000 0.483 51 P HA 0.025 nan 4.420 nan 0.000 0.255 51 P C -0.520 176.626 177.300 -0.257 0.000 1.248 51 P CA 0.387 63.269 63.100 -0.364 0.000 0.807 51 P CB -0.040 31.492 31.700 -0.280 0.000 1.150 52 F N -1.834 117.914 119.950 -0.337 0.000 2.611 52 F HA 0.824 5.349 4.527 -0.004 0.000 0.324 52 F C -0.266 175.299 175.800 -0.392 0.000 1.061 52 F CA -2.470 55.307 58.000 -0.373 0.000 0.954 52 F CB 0.379 39.122 39.000 -0.427 0.000 1.301 52 F HN -0.232 nan 8.300 nan 0.000 0.482 53 A N 1.887 124.593 122.820 -0.189 0.000 2.545 53 A HA 0.124 4.441 4.320 -0.005 0.000 0.253 53 A C 0.647 178.105 177.584 -0.209 0.000 1.074 53 A CA -0.205 51.661 52.037 -0.284 0.000 0.760 53 A CB -0.865 17.972 19.000 -0.273 0.000 1.005 53 A HN 0.945 nan 8.150 nan 0.000 0.506 54 F N 1.937 121.572 119.950 -0.525 0.000 2.202 54 F HA -0.213 4.311 4.527 -0.004 0.000 0.301 54 F C 1.653 177.387 175.800 -0.110 0.000 1.082 54 F CA 2.346 60.130 58.000 -0.359 0.000 1.313 54 F CB 0.132 38.848 39.000 -0.474 0.000 1.024 54 F HN 0.715 nan 8.300 nan 0.000 0.495 55 D N 0.736 121.160 120.400 0.041 0.000 2.203 55 D HA -0.247 4.389 4.640 -0.005 0.000 0.199 55 D C 2.269 178.725 176.300 0.261 0.000 0.997 55 D CA 1.925 55.987 54.000 0.104 0.000 0.863 55 D CB -0.605 40.084 40.800 -0.185 0.000 0.928 55 D HN 0.583 nan 8.370 nan 0.000 0.458 56 I N -2.010 118.639 120.570 0.132 0.000 2.567 56 I HA -0.167 4.000 4.170 -0.005 0.000 0.257 56 I C 1.894 178.153 176.117 0.238 0.000 1.184 56 I CA 1.044 62.554 61.300 0.350 0.000 1.451 56 I CB -0.315 37.773 38.000 0.148 0.000 1.089 56 I HN -0.088 nan 8.210 nan 0.000 0.441 57 L N 1.261 122.389 121.223 -0.158 0.000 2.446 57 L HA -0.000 4.337 4.340 -0.005 0.000 0.219 57 L C 2.759 179.473 176.870 -0.260 0.000 1.116 57 L CA 1.117 55.613 54.840 -0.573 0.000 0.844 57 L CB -0.751 40.798 42.059 -0.851 0.000 0.970 57 L HN 0.427 nan 8.230 nan 0.000 0.457 58 T N -3.786 110.883 114.554 0.192 0.000 2.867 58 T HA -0.175 4.172 4.350 -0.005 0.000 0.268 58 T C 1.913 176.749 174.700 0.228 0.000 1.057 58 T CA 1.531 63.879 62.100 0.414 0.000 1.136 58 T CB -0.762 68.437 68.868 0.552 0.000 0.874 58 T HN 0.412 nan 8.240 nan 0.000 0.466 59 T N -0.265 114.315 114.554 0.043 0.000 3.035 59 T HA 0.312 4.658 4.350 -0.005 0.000 0.268 59 T C 2.091 176.768 174.700 -0.039 0.000 1.109 59 T CA 0.683 62.713 62.100 -0.116 0.000 1.119 59 T CB -0.547 68.090 68.868 -0.384 0.000 0.900 59 T HN 0.506 nan 8.240 nan 0.000 0.503 60 A N 0.121 122.953 122.820 0.021 0.000 2.123 60 A HA 0.431 4.748 4.320 -0.005 0.000 0.214 60 A C 0.675 178.331 177.584 0.120 0.000 1.152 60 A CA -0.222 51.929 52.037 0.191 0.000 0.728 60 A CB -0.493 18.657 19.000 0.251 0.000 0.814 60 A HN 0.537 nan 8.150 nan 0.000 0.464 66 R N 2.231 122.666 120.500 -0.109 0.000 2.339 66 R HA 0.202 4.539 4.340 -0.005 0.000 0.199 66 R C 1.331 177.360 176.300 -0.452 0.000 1.018 66 R CA 0.492 56.248 56.100 -0.574 0.000 1.036 66 R CB -0.440 28.892 30.300 -1.613 0.000 0.899 66 R HN 0.453 nan 8.270 nan 0.000 0.473 67 V N -0.049 119.726 119.914 -0.231 0.000 2.594 67 V HA -0.106 4.011 4.120 -0.005 0.000 0.253 67 V C 0.185 176.025 176.094 -0.423 0.000 1.069 67 V CA 1.246 63.373 62.300 -0.288 0.000 1.082 67 V CB -0.258 31.269 31.823 -0.493 0.000 0.680 67 V HN 0.195 nan 8.190 nan 0.000 0.469 68 F N 1.257 121.132 119.950 -0.125 0.000 2.626 68 F HA 0.603 5.126 4.527 -0.006 0.000 0.353 68 F C 0.337 176.112 175.800 -0.043 0.000 1.230 68 F CA 0.430 58.383 58.000 -0.077 0.000 1.298 68 F CB -0.151 38.806 39.000 -0.072 0.000 1.670 68 F HN 0.122 nan 8.300 nan 0.000 0.633 69 A N 1.308 124.187 122.820 0.100 0.000 2.517 69 A HA 0.394 4.710 4.320 -0.005 0.000 0.297 69 A C -0.720 176.947 177.584 0.140 0.000 1.050 69 A CA -0.797 51.288 52.037 0.080 0.000 0.694 69 A CB 0.958 19.983 19.000 0.040 0.000 1.277 69 A HN 0.403 nan 8.150 nan 0.000 0.400 70 E N 2.042 122.291 120.200 0.082 0.000 2.104 70 E HA 0.272 4.619 4.350 -0.005 0.000 0.278 70 E C -1.433 175.183 176.600 0.026 0.000 1.127 70 E CA 0.099 56.570 56.400 0.117 0.000 0.897 70 E CB 0.188 29.963 29.700 0.126 0.000 1.043 70 E HN 0.523 nan 8.360 nan 0.000 0.410 71 Y N 5.714 126.039 120.300 0.042 0.000 2.326 71 Y HA 0.261 4.807 4.550 -0.006 0.000 0.337 71 Y C -1.603 174.293 175.900 -0.006 0.000 1.023 71 Y CA -1.933 56.158 58.100 -0.015 0.000 1.143 71 Y CB 0.970 39.409 38.460 -0.035 0.000 1.183 71 Y HN 0.538 nan 8.280 nan 0.000 0.485 72 P HA 0.100 nan 4.420 nan 0.000 0.276 72 P C -0.119 177.201 177.300 0.034 0.000 1.252 72 P CA -0.250 62.882 63.100 0.053 0.000 0.802 72 P CB 1.309 33.042 31.700 0.055 0.000 1.035 73 D N -0.420 120.043 120.400 0.106 0.000 2.190 73 D HA -0.188 4.448 4.640 -0.005 0.000 0.200 73 D C 1.577 177.927 176.300 0.083 0.000 0.992 73 D CA 1.747 55.804 54.000 0.094 0.000 0.854 73 D CB -0.667 40.199 40.800 0.110 0.000 0.936 73 D HN 0.687 nan 8.370 nan 0.000 0.462 74 H N -1.494 117.601 119.070 0.043 0.000 2.539 74 H HA 0.316 4.869 4.556 -0.005 0.000 0.267 74 H C 0.267 175.612 175.328 0.028 0.000 0.982 74 H CA -0.089 55.978 56.048 0.033 0.000 1.146 74 H CB -0.114 29.668 29.762 0.034 0.000 1.382 74 H HN 0.030 nan 8.280 nan 0.000 0.577 75 I N 1.778 122.152 120.570 -0.327 0.000 2.406 75 I HA 0.122 4.288 4.170 -0.005 0.000 0.290 75 I C -0.448 175.601 176.117 -0.113 0.000 0.999 75 I CA -1.485 59.671 61.300 -0.240 0.000 1.124 75 I CB 1.820 39.607 38.000 -0.354 0.000 1.289 75 I HN 0.098 nan 8.210 nan 0.000 0.441 76 Q N 4.953 124.674 119.800 -0.131 0.000 2.274 76 Q HA -0.034 4.302 4.340 -0.005 0.000 0.280 76 Q C -0.537 175.268 176.000 -0.325 0.000 1.047 76 Q CA 0.542 56.253 55.803 -0.154 0.000 0.907 76 Q CB 0.514 29.191 28.738 -0.101 0.000 1.171 76 Q HN 0.427 nan 8.270 nan 0.000 0.381 77 D N 4.016 124.170 120.400 -0.410 0.000 2.500 77 D HA 0.004 4.641 4.640 -0.005 0.000 0.219 77 D C -0.115 175.877 176.300 -0.514 0.000 1.137 77 D CA -0.263 53.272 54.000 -0.774 0.000 0.946 77 D CB -0.096 40.352 40.800 -0.588 0.000 1.022 77 D HN 0.763 nan 8.370 nan 0.000 0.518 78 Y N 3.173 123.030 120.300 -0.739 0.000 2.256 78 Y HA -0.206 4.341 4.550 -0.005 0.000 0.288 78 Y C 1.131 176.544 175.900 -0.812 0.000 1.155 78 Y CA 1.697 59.334 58.100 -0.773 0.000 1.203 78 Y CB -0.098 37.761 38.460 -1.002 0.000 0.980 78 Y HN 0.328 nan 8.280 nan 0.000 0.530 79 F N -0.217 119.499 119.950 -0.390 0.000 2.149 79 F HA -0.050 4.474 4.527 -0.006 0.000 0.294 79 F C 2.246 177.943 175.800 -0.171 0.000 1.095 79 F CA 1.226 58.968 58.000 -0.430 0.000 1.276 79 F CB -0.507 38.256 39.000 -0.394 0.000 1.023 79 F HN -0.234 nan 8.300 nan 0.000 0.480 80 K N -0.050 120.339 120.400 -0.017 0.000 2.148 80 K HA -0.139 4.178 4.320 -0.005 0.000 0.204 80 K C 1.853 178.476 176.600 0.038 0.000 1.050 80 K CA 0.867 57.181 56.287 0.044 0.000 0.942 80 K CB -0.204 32.270 32.500 -0.044 0.000 0.724 80 K HN 0.202 nan 8.250 nan 0.000 0.446 81 Q N 0.095 119.815 119.800 -0.134 0.000 2.436 81 Q HA 0.028 4.365 4.340 -0.005 0.000 0.209 81 Q C 1.446 177.303 176.000 -0.239 0.000 0.965 81 Q CA 0.765 56.464 55.803 -0.172 0.000 0.910 81 Q CB 0.357 28.953 28.738 -0.237 0.000 0.980 81 Q HN 0.120 nan 8.270 nan 0.000 0.491 82 S N -0.106 115.404 115.700 -0.317 0.000 2.593 82 S HA 0.133 4.600 4.470 -0.005 0.000 0.217 82 S C 0.059 174.385 174.600 -0.457 0.000 0.966 82 S CA 0.014 57.938 58.200 -0.461 0.000 0.914 82 S CB 0.077 62.903 63.200 -0.623 0.000 0.776 82 S HN 0.152 nan 8.310 nan 0.000 0.523 83 F N 1.561 121.516 119.950 0.007 0.000 2.470 83 F HA 0.388 4.912 4.527 -0.005 0.000 0.329 83 F C -1.325 174.494 175.800 0.032 0.000 1.072 83 F CA -2.144 55.902 58.000 0.076 0.000 0.989 83 F CB 0.803 39.898 39.000 0.158 0.000 1.193 83 F HN -0.153 nan 8.300 nan 0.000 0.481 84 P HA -0.052 nan 4.420 nan 0.000 0.225 84 P C 0.799 178.241 177.300 0.237 0.000 1.156 84 P CA 1.191 64.465 63.100 0.291 0.000 0.787 84 P CB 0.260 32.053 31.700 0.155 0.000 0.802 85 K N -0.333 120.104 120.400 0.062 0.000 2.097 85 K HA 0.145 4.462 4.320 -0.005 0.000 0.205 85 K C 1.282 177.845 176.600 -0.061 0.000 1.050 85 K CA 1.052 57.341 56.287 0.003 0.000 0.938 85 K CB -0.410 32.069 32.500 -0.035 0.000 0.718 85 K HN 0.279 nan 8.250 nan 0.000 0.442 86 G N -0.242 108.356 108.800 -0.337 0.000 2.483 86 G HA2 -0.131 3.826 3.960 -0.005 0.000 0.521 86 G HA3 -0.131 3.826 3.960 -0.005 0.000 0.521 86 G C -1.351 173.389 174.900 -0.267 0.000 1.278 86 G CA -0.382 44.391 45.100 -0.544 0.000 0.965 86 G HN 0.268 nan 8.290 nan 0.000 0.504 87 Y N -2.471 117.667 120.300 -0.269 0.000 2.725 87 Y HA 0.866 5.413 4.550 -0.006 0.000 0.333 87 Y C -0.267 175.665 175.900 0.053 0.000 1.242 87 Y CA -0.676 57.380 58.100 -0.073 0.000 1.059 87 Y CB 0.879 39.330 38.460 -0.015 0.000 1.306 87 Y HN 1.137 nan 8.280 nan 0.000 0.454 88 S N 1.520 117.274 115.700 0.089 0.000 2.599 88 S HA 0.672 5.139 4.470 -0.005 0.000 0.287 88 S C -1.700 173.037 174.600 0.229 0.000 1.105 88 S CA -0.766 57.399 58.200 -0.058 0.000 0.899 88 S CB 1.498 64.665 63.200 -0.056 0.000 1.100 88 S HN 0.889 nan 8.310 nan 0.000 0.482 89 W N 0.827 122.156 121.300 0.050 0.000 2.950 89 W HA 0.733 5.389 4.660 -0.007 0.000 0.340 89 W C -1.280 175.199 176.519 -0.067 0.000 1.139 89 W CA -0.729 56.627 57.345 0.017 0.000 1.188 89 W CB 0.773 30.246 29.460 0.021 0.000 1.426 89 W HN 0.517 nan 8.180 nan 0.000 0.531 90 E N 1.929 122.317 120.200 0.314 0.000 2.256 90 E HA 0.564 4.911 4.350 -0.005 0.000 0.267 90 E C -1.204 175.517 176.600 0.202 0.000 0.892 90 E CA -1.154 55.383 56.400 0.227 0.000 0.775 90 E CB 3.527 33.263 29.700 0.059 0.000 1.207 90 E HN 0.389 nan 8.360 nan 0.000 0.420 91 R N 0.885 121.492 120.500 0.179 0.000 2.651 91 R HA 0.368 4.704 4.340 -0.005 0.000 0.278 91 R C -1.455 174.818 176.300 -0.045 0.000 1.010 91 R CA -0.449 55.652 56.100 0.001 0.000 0.896 91 R CB 1.677 31.941 30.300 -0.060 0.000 1.211 91 R HN 0.645 nan 8.270 nan 0.000 0.456 92 S N 4.084 119.725 115.700 -0.099 0.000 2.503 92 S HA 0.581 5.048 4.470 -0.005 0.000 0.301 92 S C -0.590 173.924 174.600 -0.143 0.000 1.087 92 S CA -0.858 57.278 58.200 -0.107 0.000 1.042 92 S CB 1.382 64.528 63.200 -0.090 0.000 1.043 92 S HN 0.469 nan 8.310 nan 0.000 0.489 93 L N 2.680 123.821 121.223 -0.137 0.000 2.342 93 L HA 0.451 4.787 4.340 -0.005 0.000 0.276 93 L C -0.537 176.199 176.870 -0.224 0.000 0.997 93 L CA -0.480 54.228 54.840 -0.220 0.000 0.838 93 L CB 1.941 43.928 42.059 -0.120 0.000 1.224 93 L HN 0.736 nan 8.230 nan 0.000 0.416 94 T N 3.116 117.495 114.554 -0.292 0.000 2.801 94 T HA 0.484 4.831 4.350 -0.005 0.000 0.306 94 T C -0.246 174.300 174.700 -0.257 0.000 1.020 94 T CA -0.262 61.730 62.100 -0.180 0.000 0.948 94 T CB 0.128 68.927 68.868 -0.115 0.000 0.962 94 T HN 0.057 nan 8.240 nan 0.000 0.465 95 F N 2.021 121.936 119.950 -0.059 0.000 2.371 95 F HA 0.247 4.770 4.527 -0.007 0.000 0.329 95 F C 1.948 177.707 175.800 -0.070 0.000 1.107 95 F CA -1.007 56.929 58.000 -0.108 0.000 1.137 95 F CB 0.918 39.916 39.000 -0.003 0.000 1.214 95 F HN 0.627 nan 8.300 nan 0.000 0.536 96 E N -0.166 120.085 120.200 0.085 0.000 2.338 96 E HA -0.188 4.159 4.350 -0.005 0.000 0.197 96 E C 0.438 177.139 176.600 0.168 0.000 1.007 96 E CA 1.362 57.824 56.400 0.103 0.000 0.849 96 E CB -0.368 29.388 29.700 0.093 0.000 0.774 96 E HN 0.680 nan 8.360 nan 0.000 0.506 97 D N -0.479 120.085 120.400 0.274 0.000 2.368 97 D HA 0.136 4.773 4.640 -0.005 0.000 0.218 97 D C 1.252 177.625 176.300 0.121 0.000 1.112 97 D CA 0.296 54.423 54.000 0.213 0.000 0.834 97 D CB 0.559 41.519 40.800 0.265 0.000 0.953 97 D HN 0.317 nan 8.370 nan 0.000 0.505 98 G N -0.515 108.337 108.800 0.087 0.000 2.213 98 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.236 98 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.236 98 G C 0.732 175.564 174.900 -0.114 0.000 0.991 98 G CA -0.136 44.963 45.100 -0.001 0.000 0.629 98 G HN 0.767 nan 8.290 nan 0.000 0.517 99 G N 0.191 108.861 108.800 -0.217 0.000 2.305 99 G HA2 0.454 4.411 3.960 -0.005 0.000 0.243 99 G HA3 0.454 4.411 3.960 -0.005 0.000 0.243 99 G C -0.099 174.573 174.900 -0.381 0.000 1.288 99 G CA 0.297 44.877 45.100 -0.866 0.000 0.901 99 G HN 0.774 nan 8.290 nan 0.000 0.516 100 I N 1.335 121.670 120.570 -0.391 0.000 2.533 100 I HA 0.275 4.441 4.170 -0.005 0.000 0.290 100 I C -0.446 175.649 176.117 -0.036 0.000 1.056 100 I CA -0.655 60.593 61.300 -0.085 0.000 1.057 100 I CB 2.289 40.239 38.000 -0.083 0.000 1.240 100 I HN 0.359 nan 8.210 nan 0.000 0.423 101 C N 6.139 125.471 119.300 0.054 0.000 2.561 101 C HA 0.751 5.207 4.460 -0.005 0.000 0.319 101 C C -0.272 174.610 174.990 -0.179 0.000 1.198 101 C CA -0.583 58.390 59.018 -0.075 0.000 1.665 101 C CB 1.316 29.007 27.740 -0.081 0.000 2.258 101 C HN 0.619 nan 8.230 nan 0.000 0.493 102 I N 0.547 120.971 120.570 -0.243 0.000 2.646 102 I HA 0.993 5.160 4.170 -0.005 0.000 0.299 102 I C -0.241 175.726 176.117 -0.250 0.000 1.036 102 I CA -0.696 60.497 61.300 -0.179 0.000 1.074 102 I CB 1.532 39.483 38.000 -0.082 0.000 1.258 102 I HN 0.790 nan 8.210 nan 0.000 0.430 103 A N 4.762 127.528 122.820 -0.089 0.000 2.556 103 A HA 0.958 5.275 4.320 -0.005 0.000 0.294 103 A C -0.806 176.829 177.584 0.086 0.000 1.091 103 A CA -0.909 51.140 52.037 0.021 0.000 0.704 103 A CB 1.697 20.810 19.000 0.188 0.000 1.300 103 A HN 0.779 nan 8.150 nan 0.000 0.406 104 R N 0.516 120.935 120.500 -0.136 0.000 2.698 104 R HA 0.584 4.921 4.340 -0.005 0.000 0.275 104 R C -1.630 174.187 176.300 -0.805 0.000 1.001 104 R CA -0.898 54.961 56.100 -0.400 0.000 0.896 104 R CB 2.249 32.427 30.300 -0.203 0.000 1.218 104 R HN 0.685 nan 8.270 nan 0.000 0.462 105 N N 1.086 119.042 118.700 -1.241 0.000 2.397 105 N HA 0.179 4.916 4.740 -0.005 0.000 0.291 105 N C -1.845 173.249 175.510 -0.694 0.000 1.065 105 N CA -0.470 51.954 53.050 -1.043 0.000 0.884 105 N CB 1.672 39.274 38.487 -1.475 0.000 1.551 105 N HN 0.470 nan 8.380 nan 0.000 0.487 106 D N 3.657 123.834 120.400 -0.371 0.000 2.329 106 D HA 0.366 5.003 4.640 -0.005 0.000 0.232 106 D C 0.025 176.234 176.300 -0.152 0.000 1.088 106 D CA -0.051 53.809 54.000 -0.234 0.000 0.835 106 D CB 1.534 42.257 40.800 -0.129 0.000 1.078 106 D HN 0.467 nan 8.370 nan 0.000 0.495 107 I N 1.944 122.406 120.570 -0.179 0.000 2.354 107 I HA 0.216 4.383 4.170 -0.005 0.000 0.292 107 I C 0.795 177.022 176.117 0.182 0.000 0.989 107 I CA -0.344 60.956 61.300 -0.000 0.000 1.188 107 I CB 1.672 39.605 38.000 -0.111 0.000 1.342 107 I HN 0.244 nan 8.210 nan 0.000 0.457 108 T N 3.051 117.814 114.554 0.349 0.000 2.858 108 T HA 0.737 5.084 4.350 -0.005 0.000 0.285 108 T C -0.548 174.513 174.700 0.602 0.000 1.052 108 T CA -0.945 61.401 62.100 0.410 0.000 1.009 108 T CB 2.379 71.394 68.868 0.244 0.000 1.241 108 T HN 0.527 nan 8.240 nan 0.000 0.542 109 M N 1.124 121.018 119.600 0.490 0.000 2.378 109 M HA 0.477 4.954 4.480 -0.005 0.000 0.289 109 M C -2.050 174.395 176.300 0.242 0.000 1.136 109 M CA -0.401 55.097 55.300 0.330 0.000 0.917 109 M CB 2.211 34.949 32.600 0.229 0.000 1.669 109 M HN 0.911 nan 8.290 nan 0.000 0.461 110 E N 2.874 123.219 120.200 0.242 0.000 2.265 110 E HA 0.516 4.863 4.350 -0.005 0.000 0.262 110 E C 0.153 176.806 176.600 0.089 0.000 0.889 110 E CA 0.726 57.229 56.400 0.171 0.000 0.789 110 E CB 1.819 31.634 29.700 0.192 0.000 1.221 110 E HN 0.977 nan 8.360 nan 0.000 0.414 111 G N 5.690 114.503 108.800 0.022 0.000 2.602 111 G HA2 -0.369 3.587 3.960 -0.005 0.000 0.310 111 G HA3 -0.369 3.587 3.960 -0.005 0.000 0.310 111 G C 0.418 175.259 174.900 -0.098 0.000 1.183 111 G CA 0.745 45.835 45.100 -0.017 0.000 0.979 111 G HN 0.703 nan 8.290 nan 0.000 0.545 112 D N 0.688 121.025 120.400 -0.106 0.000 2.368 112 D HA 0.309 4.946 4.640 -0.005 0.000 0.218 112 D C 0.660 176.796 176.300 -0.274 0.000 1.112 112 D CA 0.964 54.859 54.000 -0.175 0.000 0.834 112 D CB -0.038 40.709 40.800 -0.089 0.000 0.953 112 D HN 0.455 nan 8.370 nan 0.000 0.505 113 T N 0.640 115.015 114.554 -0.298 0.000 2.824 113 T HA 0.411 4.758 4.350 -0.005 0.000 0.282 113 T C -0.567 173.821 174.700 -0.519 0.000 0.993 113 T CA -0.561 61.304 62.100 -0.391 0.000 0.967 113 T CB 0.893 69.529 68.868 -0.386 0.000 0.960 113 T HN -0.127 nan 8.240 nan 0.000 0.441 114 F N 2.330 122.137 119.950 -0.239 0.000 2.396 114 F HA 0.494 5.018 4.527 -0.005 0.000 0.343 114 F C -0.056 175.560 175.800 -0.306 0.000 1.104 114 F CA -0.834 57.085 58.000 -0.136 0.000 1.161 114 F CB 0.595 39.591 39.000 -0.006 0.000 1.146 114 F HN 0.490 nan 8.300 nan 0.000 0.522 115 Y N 1.750 122.225 120.300 0.292 0.000 2.352 115 Y HA 0.389 4.936 4.550 -0.006 0.000 0.339 115 Y C -0.011 175.987 175.900 0.164 0.000 0.992 115 Y CA -0.911 57.301 58.100 0.187 0.000 1.100 115 Y CB 1.308 39.844 38.460 0.126 0.000 1.192 115 Y HN 0.465 nan 8.280 nan 0.000 0.458 116 N N 3.384 122.233 118.700 0.247 0.000 2.491 116 N HA 0.155 4.891 4.740 -0.005 0.000 0.274 116 N C -1.283 174.287 175.510 0.100 0.000 1.023 116 N CA -0.756 52.379 53.050 0.141 0.000 0.902 116 N CB 2.180 40.754 38.487 0.145 0.000 1.267 116 N HN 0.530 nan 8.380 nan 0.000 0.503 117 K N 2.996 123.413 120.400 0.029 0.000 2.266 117 K HA 0.316 4.633 4.320 -0.005 0.000 0.274 117 K C -1.028 175.526 176.600 -0.076 0.000 1.090 117 K CA -0.371 55.915 56.287 -0.001 0.000 0.925 117 K CB 0.544 33.038 32.500 -0.010 0.000 1.225 117 K HN 0.211 nan 8.250 nan 0.000 0.458 118 V N 4.959 124.850 119.914 -0.039 0.000 2.513 118 V HA 0.518 4.635 4.120 -0.005 0.000 0.299 118 V C -0.184 175.882 176.094 -0.047 0.000 1.035 118 V CA -0.991 61.259 62.300 -0.083 0.000 0.889 118 V CB 1.576 33.392 31.823 -0.013 0.000 0.988 118 V HN 0.679 nan 8.190 nan 0.000 0.440 119 R N 3.042 123.504 120.500 -0.063 0.000 2.670 119 R HA 0.620 4.957 4.340 -0.005 0.000 0.289 119 R C -1.581 174.733 176.300 0.024 0.000 0.965 119 R CA -0.631 55.447 56.100 -0.036 0.000 0.899 119 R CB 2.362 32.668 30.300 0.010 0.000 1.173 119 R HN 0.663 nan 8.270 nan 0.000 0.456 120 F N 2.727 122.516 119.950 -0.267 0.000 2.585 120 F HA 0.391 4.916 4.527 -0.003 0.000 0.319 120 F C -0.972 174.609 175.800 -0.365 0.000 1.165 120 F CA -0.435 57.470 58.000 -0.157 0.000 0.949 120 F CB 1.207 40.195 39.000 -0.020 0.000 1.218 120 F HN 0.408 nan 8.300 nan 0.000 0.453 121 H N 3.690 122.671 119.070 -0.147 0.000 2.689 121 H HA 0.643 5.196 4.556 -0.004 0.000 0.346 121 H C -0.364 174.915 175.328 -0.081 0.000 1.037 121 H CA -0.922 55.112 56.048 -0.023 0.000 1.234 121 H CB 2.012 31.747 29.762 -0.045 0.000 1.572 121 H HN 0.840 nan 8.280 nan 0.000 0.524 122 G N 1.449 110.373 108.800 0.207 0.000 2.591 122 G HA2 0.549 4.506 3.960 -0.005 0.000 0.306 122 G HA3 0.549 4.506 3.960 -0.005 0.000 0.306 122 G C -0.634 174.376 174.900 0.183 0.000 1.334 122 G CA -0.591 44.645 45.100 0.227 0.000 0.981 122 G HN 0.492 nan 8.290 nan 0.000 0.491 123 V N -0.530 119.397 119.914 0.023 0.000 3.130 123 V HA 0.757 4.874 4.120 -0.005 0.000 0.310 123 V C 0.250 176.230 176.094 -0.190 0.000 1.158 123 V CA -1.122 61.169 62.300 -0.015 0.000 1.029 123 V CB 1.847 33.662 31.823 -0.013 0.000 1.057 123 V HN 0.777 nan 8.190 nan 0.000 0.436 124 N N -0.769 117.880 118.700 -0.085 0.000 2.782 124 N HA -0.177 4.560 4.740 -0.005 0.000 0.251 124 N C -0.707 174.710 175.510 -0.155 0.000 1.101 124 N CA 1.147 54.132 53.050 -0.108 0.000 0.764 124 N CB -1.766 36.647 38.487 -0.123 0.000 1.122 124 N HN 0.751 nan 8.380 nan 0.000 0.561 125 F N 1.901 121.853 119.950 0.005 0.000 2.472 125 F HA 0.268 4.793 4.527 -0.003 0.000 0.364 125 F C -1.212 174.580 175.800 -0.015 0.000 1.090 125 F CA -1.569 56.419 58.000 -0.020 0.000 1.188 125 F CB 0.328 39.287 39.000 -0.069 0.000 1.105 125 F HN -0.088 nan 8.300 nan 0.000 0.536 126 P HA 0.113 nan 4.420 nan 0.000 0.275 126 P C 0.045 177.383 177.300 0.062 0.000 1.227 126 P CA -0.157 62.993 63.100 0.083 0.000 0.781 126 P CB 1.256 32.989 31.700 0.056 0.000 0.906 127 A N 3.758 126.602 122.820 0.041 0.000 1.978 127 A HA -0.209 4.108 4.320 -0.005 0.000 0.220 127 A C 1.619 179.198 177.584 -0.008 0.000 1.170 127 A CA 1.775 53.824 52.037 0.019 0.000 0.636 127 A CB -1.079 17.932 19.000 0.019 0.000 0.810 127 A HN 0.725 nan 8.150 nan 0.000 0.448 128 N N 0.138 118.832 118.700 -0.010 0.000 2.336 128 N HA 0.115 4.852 4.740 -0.005 0.000 0.189 128 N C 0.788 176.265 175.510 -0.055 0.000 1.113 128 N CA 0.711 53.744 53.050 -0.029 0.000 0.858 128 N CB -0.578 37.899 38.487 -0.017 0.000 0.970 128 N HN 0.270 nan 8.380 nan 0.000 0.471 129 G N 1.463 110.227 108.800 -0.060 0.000 2.599 129 G HA2 0.280 4.237 3.960 -0.005 0.000 0.264 129 G HA3 0.280 4.237 3.960 -0.005 0.000 0.264 129 G C -1.409 173.361 174.900 -0.217 0.000 1.200 129 G CA -1.079 43.947 45.100 -0.124 0.000 0.896 129 G HN -0.001 nan 8.290 nan 0.000 0.536 130 P HA -0.077 nan 4.420 nan 0.000 0.222 130 P C 1.831 178.907 177.300 -0.373 0.000 1.147 130 P CA 0.447 63.307 63.100 -0.400 0.000 0.790 130 P CB 0.196 31.543 31.700 -0.589 0.000 0.780 131 V N -0.011 119.657 119.914 -0.410 0.000 2.283 131 V HA -0.174 3.943 4.120 -0.005 0.000 0.243 131 V C 2.584 178.496 176.094 -0.304 0.000 1.039 131 V CA 1.692 63.739 62.300 -0.422 0.000 1.016 131 V CB -1.036 30.338 31.823 -0.749 0.000 0.650 131 V HN 0.019 nan 8.190 nan 0.000 0.449 132 M N -0.634 118.830 119.600 -0.227 0.000 2.394 132 M HA -0.031 4.446 4.480 -0.005 0.000 0.264 132 M C 1.950 178.175 176.300 -0.125 0.000 1.073 132 M CA 1.183 56.404 55.300 -0.132 0.000 1.111 132 M CB -1.030 31.534 32.600 -0.059 0.000 1.401 132 M HN 0.319 nan 8.290 nan 0.000 0.448 133 Q N 0.748 120.461 119.800 -0.145 0.000 2.425 133 Q HA 0.067 4.404 4.340 -0.005 0.000 0.204 133 Q C 0.032 175.944 176.000 -0.146 0.000 0.933 133 Q CA 0.131 55.857 55.803 -0.128 0.000 0.939 133 Q CB 0.102 28.767 28.738 -0.121 0.000 1.044 133 Q HN 0.472 nan 8.270 nan 0.000 0.513 134 K N 0.569 120.857 120.400 -0.187 0.000 3.257 134 K HA -0.203 4.114 4.320 -0.005 0.000 0.270 134 K C 0.094 176.587 176.600 -0.178 0.000 0.984 134 K CA 0.481 56.643 56.287 -0.209 0.000 0.739 134 K CB -0.989 31.389 32.500 -0.203 0.000 1.351 134 K HN 0.143 nan 8.250 nan 0.000 0.463 135 K N 0.371 120.658 120.400 -0.188 0.000 2.399 135 K HA 0.008 4.325 4.320 -0.005 0.000 0.204 135 K C 0.586 177.088 176.600 -0.164 0.000 1.023 135 K CA 0.349 56.541 56.287 -0.157 0.000 1.127 135 K CB 0.679 33.086 32.500 -0.155 0.000 0.856 135 K HN 0.452 nan 8.250 nan 0.000 0.514 136 T N -2.145 112.295 114.554 -0.191 0.000 2.910 136 T HA 0.311 4.658 4.350 -0.005 0.000 0.293 136 T C 1.011 175.624 174.700 -0.145 0.000 1.015 136 T CA -0.614 61.374 62.100 -0.186 0.000 1.094 136 T CB 1.231 69.959 68.868 -0.234 0.000 0.968 136 T HN -0.034 nan 8.240 nan 0.000 0.521 137 L N 0.783 121.933 121.223 -0.121 0.000 2.526 137 L HA 0.419 4.756 4.340 -0.005 0.000 0.210 137 L C 0.813 177.665 176.870 -0.031 0.000 1.048 137 L CA 0.003 54.807 54.840 -0.059 0.000 0.852 137 L CB 0.033 42.066 42.059 -0.043 0.000 1.128 137 L HN 0.857 nan 8.230 nan 0.000 0.482 138 K N -1.722 118.642 120.400 -0.061 0.000 2.660 138 K HA 0.191 4.508 4.320 -0.005 0.000 0.285 138 K C -2.096 174.489 176.600 -0.025 0.000 0.997 138 K CA -0.820 55.470 56.287 0.004 0.000 0.861 138 K CB 0.386 32.947 32.500 0.101 0.000 1.469 138 K HN -0.208 nan 8.250 nan 0.000 0.395 139 W N 2.196 123.575 121.300 0.132 0.000 2.238 139 W HA 0.192 4.848 4.660 -0.006 0.000 0.321 139 W C 0.454 177.051 176.519 0.130 0.000 1.293 139 W CA -0.122 57.302 57.345 0.131 0.000 1.204 139 W CB 0.712 30.236 29.460 0.107 0.000 1.167 139 W HN 0.318 nan 8.180 nan 0.000 0.553 140 E N 4.083 124.521 120.200 0.397 0.000 2.392 140 E HA 0.108 4.455 4.350 -0.005 0.000 0.259 140 E C -1.900 174.842 176.600 0.237 0.000 1.108 140 E CA -1.537 55.032 56.400 0.281 0.000 0.916 140 E CB -0.259 29.588 29.700 0.245 0.000 0.989 140 E HN 0.088 nan 8.360 nan 0.000 0.432 141 P HA -0.033 nan 4.420 nan 0.000 0.265 141 P C -0.495 176.869 177.300 0.106 0.000 1.193 141 P CA 0.217 63.396 63.100 0.132 0.000 0.765 141 P CB 0.572 32.333 31.700 0.101 0.000 0.823 142 S N 1.223 116.981 115.700 0.098 0.000 2.667 142 S HA 0.721 5.188 4.470 -0.005 0.000 0.292 142 S C -0.693 173.963 174.600 0.094 0.000 1.126 142 S CA -0.628 57.616 58.200 0.074 0.000 0.881 142 S CB 1.448 64.659 63.200 0.017 0.000 1.132 142 S HN 0.304 nan 8.310 nan 0.000 0.492 143 T N 1.355 115.952 114.554 0.071 0.000 2.847 143 T HA 0.430 4.777 4.350 -0.005 0.000 0.291 143 T C -0.931 173.791 174.700 0.036 0.000 0.998 143 T CA -0.465 61.675 62.100 0.066 0.000 0.967 143 T CB 1.206 70.113 68.868 0.065 0.000 0.954 143 T HN 0.748 nan 8.240 nan 0.000 0.441 144 E N 2.572 122.802 120.200 0.051 0.000 2.259 144 E HA 0.301 4.648 4.350 -0.005 0.000 0.281 144 E C -0.738 175.800 176.600 -0.102 0.000 1.027 144 E CA -0.786 55.616 56.400 0.004 0.000 0.838 144 E CB 0.508 30.270 29.700 0.102 0.000 1.066 144 E HN 0.155 nan 8.360 nan 0.000 0.401 145 K N 4.418 124.772 120.400 -0.077 0.000 2.264 145 K HA 0.273 4.590 4.320 -0.005 0.000 0.277 145 K C -0.552 175.988 176.600 -0.100 0.000 1.067 145 K CA -0.143 56.062 56.287 -0.136 0.000 0.900 145 K CB 0.856 33.370 32.500 0.023 0.000 1.124 145 K HN 0.477 nan 8.250 nan 0.000 0.469 146 M N 4.779 124.133 119.600 -0.412 0.000 2.180 146 M HA 0.339 4.816 4.480 -0.005 0.000 0.350 146 M C -0.722 175.453 176.300 -0.208 0.000 1.125 146 M CA -0.708 54.361 55.300 -0.386 0.000 1.031 146 M CB 0.452 32.544 32.600 -0.846 0.000 1.623 146 M HN 0.619 nan 8.290 nan 0.000 0.451 147 Y N -0.040 120.172 120.300 -0.147 0.000 2.638 147 Y HA 0.748 5.294 4.550 -0.006 0.000 0.335 147 Y C -1.389 174.502 175.900 -0.015 0.000 1.155 147 Y CA -1.464 56.632 58.100 -0.007 0.000 1.046 147 Y CB 0.739 39.275 38.460 0.127 0.000 1.303 147 Y HN 0.219 nan 8.280 nan 0.000 0.460 148 V N 2.921 122.875 119.914 0.066 0.000 2.432 148 V HA 0.618 4.735 4.120 -0.005 0.000 0.275 148 V C -0.458 175.658 176.094 0.038 0.000 1.043 148 V CA -0.283 61.991 62.300 -0.043 0.000 0.925 148 V CB 1.034 32.850 31.823 -0.012 0.000 0.985 148 V HN 0.729 nan 8.190 nan 0.000 0.466 149 R N 3.801 124.263 120.500 -0.063 0.000 2.538 149 R HA 0.418 4.755 4.340 -0.005 0.000 0.292 149 R C -0.350 175.943 176.300 -0.012 0.000 1.008 149 R CA -0.398 55.715 56.100 0.021 0.000 0.896 149 R CB 0.695 31.034 30.300 0.065 0.000 1.187 149 R HN 0.677 nan 8.270 nan 0.000 0.440 150 D N 3.628 124.034 120.400 0.011 0.000 2.697 150 D HA -0.166 4.471 4.640 -0.005 0.000 0.235 150 D C 0.661 176.954 176.300 -0.010 0.000 1.167 150 D CA 2.349 56.350 54.000 0.002 0.000 0.656 150 D CB -1.005 39.795 40.800 0.001 0.000 1.025 150 D HN 1.066 nan 8.370 nan 0.000 0.419 151 G N -1.665 107.127 108.800 -0.014 0.000 2.175 151 G HA2 -0.261 3.695 3.960 -0.005 0.000 0.265 151 G HA3 -0.261 3.695 3.960 -0.005 0.000 0.265 151 G C 0.344 175.218 174.900 -0.043 0.000 0.979 151 G CA 0.479 45.567 45.100 -0.020 0.000 0.663 151 G HN 0.912 nan 8.290 nan 0.000 0.533 152 V N 0.914 120.787 119.914 -0.067 0.000 2.540 152 V HA 0.616 4.733 4.120 -0.005 0.000 0.302 152 V C 0.362 176.355 176.094 -0.169 0.000 1.035 152 V CA -1.027 61.217 62.300 -0.094 0.000 0.873 152 V CB 1.782 33.575 31.823 -0.052 0.000 0.992 152 V HN 0.423 nan 8.190 nan 0.000 0.428 153 L N 5.267 126.343 121.223 -0.245 0.000 2.513 153 L HA 0.400 4.736 4.340 -0.005 0.000 0.272 153 L C 0.229 177.038 176.870 -0.103 0.000 1.187 153 L CA 1.394 56.070 54.840 -0.275 0.000 0.895 153 L CB 0.475 42.208 42.059 -0.543 0.000 1.147 153 L HN 0.830 nan 8.230 nan 0.000 0.483 154 T N 4.143 118.538 114.554 -0.264 0.000 2.881 154 T HA 0.713 5.060 4.350 -0.005 0.000 0.290 154 T C -0.110 174.414 174.700 -0.293 0.000 1.000 154 T CA -0.347 61.543 62.100 -0.349 0.000 0.978 154 T CB 1.594 70.046 68.868 -0.693 0.000 0.997 154 T HN 0.836 nan 8.240 nan 0.000 0.443 155 G N 1.800 110.567 108.800 -0.054 0.000 2.557 155 G HA2 0.590 4.546 3.960 -0.005 0.000 0.310 155 G HA3 0.590 4.546 3.960 -0.005 0.000 0.310 155 G C -1.337 173.560 174.900 -0.005 0.000 1.328 155 G CA -0.600 44.520 45.100 0.033 0.000 0.945 155 G HN 0.537 nan 8.290 nan 0.000 0.494 156 D N 1.450 121.895 120.400 0.075 0.000 2.192 156 D HA 0.561 5.198 4.640 -0.005 0.000 0.246 156 D C -0.002 176.293 176.300 -0.009 0.000 1.042 156 D CA 0.067 54.095 54.000 0.047 0.000 0.847 156 D CB 2.339 43.224 40.800 0.142 0.000 1.186 156 D HN 0.300 nan 8.370 nan 0.000 0.461 157 I N 0.476 121.007 120.570 -0.066 0.000 2.533 157 I HA 0.189 4.356 4.170 -0.005 0.000 0.290 157 I C -0.059 176.007 176.117 -0.085 0.000 1.056 157 I CA -0.782 60.467 61.300 -0.085 0.000 1.057 157 I CB 2.259 40.166 38.000 -0.155 0.000 1.240 157 I HN -0.022 nan 8.210 nan 0.000 0.423 158 T N 7.188 121.711 114.554 -0.051 0.000 2.863 158 T HA 0.452 4.799 4.350 -0.005 0.000 0.299 158 T C 0.056 174.743 174.700 -0.021 0.000 0.973 158 T CA -0.101 61.976 62.100 -0.037 0.000 0.994 158 T CB -0.164 68.695 68.868 -0.016 0.000 0.961 158 T HN 0.365 nan 8.240 nan 0.000 0.552 159 M N 2.366 121.953 119.600 -0.021 0.000 2.598 159 M HA 0.759 5.236 4.480 -0.005 0.000 0.317 159 M C -0.156 176.269 176.300 0.209 0.000 1.201 159 M CA -1.002 54.342 55.300 0.074 0.000 0.971 159 M CB 1.949 34.526 32.600 -0.038 0.000 1.657 159 M HN 0.518 nan 8.290 nan 0.000 0.470 160 A N 2.291 125.328 122.820 0.361 0.000 2.459 160 A HA 0.726 5.043 4.320 -0.005 0.000 0.296 160 A C -1.367 176.446 177.584 0.381 0.000 1.039 160 A CA -0.672 51.565 52.037 0.333 0.000 0.698 160 A CB 1.108 20.244 19.000 0.227 0.000 1.261 160 A HN 0.823 nan 8.150 nan 0.000 0.405 161 L N 2.387 123.700 121.223 0.150 0.000 2.305 161 L HA 0.366 4.703 4.340 -0.005 0.000 0.281 161 L C -0.051 176.840 176.870 0.035 0.000 1.085 161 L CA -0.729 54.063 54.840 -0.080 0.000 0.813 161 L CB 1.304 43.193 42.059 -0.283 0.000 1.157 161 L HN 0.743 nan 8.230 nan 0.000 0.436 162 L N 5.001 126.192 121.223 -0.054 0.000 2.410 162 L HA 0.307 4.644 4.340 -0.005 0.000 0.273 162 L C -0.456 176.288 176.870 -0.210 0.000 1.152 162 L CA 0.596 55.261 54.840 -0.292 0.000 0.855 162 L CB 0.342 42.303 42.059 -0.163 0.000 1.129 162 L HN 0.390 nan 8.230 nan 0.000 0.463 163 L N 3.693 124.774 121.223 -0.237 0.000 2.332 163 L HA 0.468 4.805 4.340 -0.005 0.000 0.269 163 L C 0.285 177.078 176.870 -0.128 0.000 1.016 163 L CA -1.056 53.691 54.840 -0.155 0.000 0.809 163 L CB 1.208 43.189 42.059 -0.129 0.000 1.280 163 L HN 0.567 nan 8.230 nan 0.000 0.447 164 E N 0.714 120.854 120.200 -0.100 0.000 2.465 164 E HA 0.139 4.485 4.350 -0.005 0.000 0.260 164 E C 0.778 177.340 176.600 -0.064 0.000 0.980 164 E CA 1.012 57.369 56.400 -0.071 0.000 0.927 164 E CB 0.303 29.966 29.700 -0.063 0.000 0.934 164 E HN 0.865 nan 8.360 nan 0.000 0.459 165 G N 3.629 112.400 108.800 -0.048 0.000 2.175 165 G HA2 -0.406 3.551 3.960 -0.005 0.000 0.244 165 G HA3 -0.406 3.551 3.960 -0.005 0.000 0.244 165 G C 0.442 175.322 174.900 -0.035 0.000 0.982 165 G CA 0.180 45.259 45.100 -0.035 0.000 0.641 165 G HN 0.860 nan 8.290 nan 0.000 0.527 166 N N -1.472 117.191 118.700 -0.063 0.000 2.850 166 N HA -0.148 4.589 4.740 -0.005 0.000 0.249 166 N C 0.820 176.280 175.510 -0.083 0.000 1.060 166 N CA 0.816 53.819 53.050 -0.077 0.000 0.825 166 N CB -1.112 37.369 38.487 -0.010 0.000 1.132 166 N HN 1.782 nan 8.380 nan 0.000 0.564 167 A N -0.171 122.601 122.820 -0.081 0.000 2.296 167 A HA 0.563 4.880 4.320 -0.005 0.000 0.264 167 A C 0.067 177.559 177.584 -0.154 0.000 1.097 167 A CA 0.315 52.339 52.037 -0.022 0.000 0.811 167 A CB 0.334 19.337 19.000 0.007 0.000 1.072 167 A HN 0.379 nan 8.150 nan 0.000 0.495 168 H N -1.968 117.149 119.070 0.079 0.000 2.679 168 H HA 0.558 5.110 4.556 -0.006 0.000 0.367 168 H C -1.634 173.807 175.328 0.188 0.000 1.162 168 H CA 0.029 56.144 56.048 0.112 0.000 1.181 168 H CB 1.604 31.423 29.762 0.095 0.000 1.693 168 H HN 0.603 nan 8.280 nan 0.000 0.538 169 Y N 1.965 122.361 120.300 0.159 0.000 2.326 169 Y HA 0.395 4.941 4.550 -0.006 0.000 0.329 169 Y C -1.015 175.008 175.900 0.204 0.000 0.973 169 Y CA -1.036 57.149 58.100 0.142 0.000 1.162 169 Y CB 0.682 39.189 38.460 0.077 0.000 1.147 169 Y HN 0.502 nan 8.280 nan 0.000 0.456 170 R N 4.243 124.730 120.500 -0.020 0.000 2.410 170 R HA 0.519 4.856 4.340 -0.005 0.000 0.288 170 R C -1.117 175.063 176.300 -0.201 0.000 1.051 170 R CA -0.307 55.764 56.100 -0.049 0.000 1.021 170 R CB 1.226 31.530 30.300 0.007 0.000 1.032 170 R HN 0.788 nan 8.270 nan 0.000 0.481 171 C N 2.650 121.864 119.300 -0.142 0.000 2.608 171 C HA 0.374 4.831 4.460 -0.005 0.000 0.325 171 C C -1.353 173.493 174.990 -0.241 0.000 1.147 171 C CA -0.703 58.105 59.018 -0.351 0.000 1.359 171 C CB 1.270 28.704 27.740 -0.510 0.000 1.912 171 C HN 0.690 nan 8.230 nan 0.000 0.466 172 D N 3.107 123.349 120.400 -0.264 0.000 2.233 172 D HA 0.424 5.060 4.640 -0.005 0.000 0.240 172 D C -0.472 175.692 176.300 -0.226 0.000 1.074 172 D CA 0.475 54.361 54.000 -0.189 0.000 0.838 172 D CB 2.063 42.787 40.800 -0.127 0.000 1.124 172 D HN 0.585 nan 8.370 nan 0.000 0.475 173 S N 2.583 118.157 115.700 -0.210 0.000 2.454 173 S HA 0.552 5.019 4.470 -0.005 0.000 0.306 173 S C -0.452 174.048 174.600 -0.167 0.000 1.100 173 S CA -0.874 57.190 58.200 -0.226 0.000 1.087 173 S CB 1.021 64.043 63.200 -0.297 0.000 1.019 173 S HN 0.435 nan 8.310 nan 0.000 0.480 174 R N 2.918 123.322 120.500 -0.159 0.000 2.513 174 R HA 0.564 4.901 4.340 -0.005 0.000 0.301 174 R C -1.349 174.833 176.300 -0.196 0.000 0.968 174 R CA -0.333 55.685 56.100 -0.137 0.000 0.872 174 R CB 1.472 31.720 30.300 -0.087 0.000 1.177 174 R HN 0.651 nan 8.270 nan 0.000 0.444 175 T N 2.858 117.256 114.554 -0.261 0.000 2.829 175 T HA 0.351 4.698 4.350 -0.005 0.000 0.280 175 T C -0.611 173.817 174.700 -0.455 0.000 0.999 175 T CA -0.690 61.148 62.100 -0.436 0.000 0.983 175 T CB 1.689 70.107 68.868 -0.750 0.000 0.968 175 T HN 0.666 nan 8.240 nan 0.000 0.446 176 T N 0.732 115.069 114.554 -0.362 0.000 2.797 176 T HA 0.672 5.019 4.350 -0.005 0.000 0.279 176 T C -1.159 173.437 174.700 -0.174 0.000 0.991 176 T CA -0.760 61.205 62.100 -0.225 0.000 0.979 176 T CB 0.491 69.304 68.868 -0.091 0.000 0.943 176 T HN 0.460 nan 8.240 nan 0.000 0.444 177 Y N 1.128 121.515 120.300 0.145 0.000 2.364 177 Y HA 0.593 5.140 4.550 -0.004 0.000 0.340 177 Y C 0.403 176.452 175.900 0.249 0.000 0.975 177 Y CA -1.071 57.225 58.100 0.328 0.000 1.089 177 Y CB 2.148 40.837 38.460 0.382 0.000 1.192 177 Y HN 0.536 nan 8.280 nan 0.000 0.454 178 K N 2.349 123.054 120.400 0.510 0.000 2.578 178 K HA 0.699 5.016 4.320 -0.005 0.000 0.250 178 K C -0.802 176.009 176.600 0.351 0.000 0.955 178 K CA -0.786 55.715 56.287 0.358 0.000 0.825 178 K CB 2.042 34.663 32.500 0.201 0.000 1.151 178 K HN 0.763 nan 8.250 nan 0.000 0.432 179 A N 2.626 125.603 122.820 0.261 0.000 2.483 179 A HA 0.072 4.389 4.320 -0.005 0.000 0.238 179 A C 0.749 178.345 177.584 0.019 0.000 1.070 179 A CA 0.150 52.187 52.037 -0.000 0.000 0.770 179 A CB 0.336 19.145 19.000 -0.318 0.000 1.008 179 A HN 0.847 nan 8.150 nan 0.000 0.497 180 K N 0.543 120.929 120.400 -0.025 0.000 2.062 180 K HA -0.054 4.263 4.320 -0.005 0.000 0.205 180 K C 0.822 177.402 176.600 -0.033 0.000 1.051 180 K CA 1.056 57.331 56.287 -0.021 0.000 0.941 180 K CB 0.028 32.508 32.500 -0.034 0.000 0.719 180 K HN 0.847 nan 8.250 nan 0.000 0.440 181 E N 1.871 122.031 120.200 -0.066 0.000 2.354 181 E HA 0.026 4.373 4.350 -0.005 0.000 0.269 181 E C -0.782 175.788 176.600 -0.049 0.000 1.036 181 E CA -0.168 56.197 56.400 -0.058 0.000 0.876 181 E CB 0.721 30.374 29.700 -0.078 0.000 1.009 181 E HN -0.031 nan 8.360 nan 0.000 0.416 182 K N 1.515 121.897 120.400 -0.029 0.000 2.319 182 K HA 0.129 4.446 4.320 -0.005 0.000 0.265 182 K C 0.613 177.197 176.600 -0.026 0.000 1.000 182 K CA 0.903 57.179 56.287 -0.018 0.000 0.943 182 K CB 0.599 33.093 32.500 -0.010 0.000 0.950 182 K HN 0.851 nan 8.250 nan 0.000 0.485 183 G N 0.520 109.312 108.800 -0.014 0.000 2.148 183 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.254 183 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.254 183 G C 0.025 174.906 174.900 -0.032 0.000 0.981 183 G CA -0.010 45.081 45.100 -0.016 0.000 0.670 183 G HN 0.399 nan 8.290 nan 0.000 0.528 184 V N 1.495 121.374 119.914 -0.057 0.000 2.479 184 V HA 0.221 4.338 4.120 -0.005 0.000 0.281 184 V C 1.198 177.295 176.094 0.005 0.000 1.031 184 V CA 0.049 62.277 62.300 -0.120 0.000 1.038 184 V CB 1.412 33.022 31.823 -0.355 0.000 0.981 184 V HN 0.421 nan 8.190 nan 0.000 0.478 185 K N 5.352 125.748 120.400 -0.006 0.000 2.416 185 K HA 0.254 4.571 4.320 -0.005 0.000 0.283 185 K C -0.426 176.245 176.600 0.118 0.000 1.037 185 K CA -0.431 55.880 56.287 0.039 0.000 0.995 185 K CB 0.343 32.843 32.500 -0.001 0.000 0.938 185 K HN 0.556 nan 8.250 nan 0.000 0.475 186 L N 7.060 128.327 121.223 0.073 0.000 2.426 186 L HA 0.232 4.569 4.340 -0.005 0.000 0.271 186 L C -1.611 175.240 176.870 -0.032 0.000 1.169 186 L CA -1.740 53.083 54.840 -0.028 0.000 0.836 186 L CB 0.525 42.530 42.059 -0.090 0.000 1.112 186 L HN 0.657 nan 8.230 nan 0.000 0.465 187 P HA 0.194 nan 4.420 nan 0.000 0.278 187 P C -0.190 177.142 177.300 0.052 0.000 1.258 187 P CA -0.412 62.679 63.100 -0.015 0.000 0.811 187 P CB 0.838 32.529 31.700 -0.014 0.000 1.063 188 G N -0.317 108.539 108.800 0.093 0.000 2.621 188 G HA2 0.171 4.127 3.960 -0.005 0.000 0.271 188 G HA3 0.171 4.127 3.960 -0.005 0.000 0.271 188 G C -0.962 174.096 174.900 0.264 0.000 1.236 188 G CA -0.561 44.632 45.100 0.155 0.000 0.958 188 G HN 0.521 nan 8.290 nan 0.000 0.512 189 Y N 2.092 122.474 120.300 0.137 0.000 2.717 189 Y HA 0.270 4.816 4.550 -0.006 0.000 0.330 189 Y C 0.866 176.870 175.900 0.175 0.000 1.217 189 Y CA 0.724 58.897 58.100 0.122 0.000 1.506 189 Y CB 0.098 38.598 38.460 0.067 0.000 1.268 189 Y HN 0.742 nan 8.280 nan 0.000 0.561 190 H N 4.132 122.835 119.070 -0.612 0.000 2.948 190 H HA 0.483 5.037 4.556 -0.005 0.000 0.315 190 H C -2.232 172.715 175.328 -0.636 0.000 1.360 190 H CA -1.250 54.515 56.048 -0.471 0.000 1.125 190 H CB 0.612 30.243 29.762 -0.218 0.000 1.844 190 H HN 0.573 nan 8.280 nan 0.000 0.529 191 L N 0.866 121.795 121.223 -0.489 0.000 2.334 191 L HA 0.531 4.868 4.340 -0.005 0.000 0.273 191 L C -0.169 176.419 176.870 -0.471 0.000 1.013 191 L CA -0.920 53.582 54.840 -0.563 0.000 0.816 191 L CB 1.955 43.604 42.059 -0.684 0.000 1.278 191 L HN 0.491 nan 8.230 nan 0.000 0.431 192 V N 1.482 121.199 119.914 -0.329 0.000 2.443 192 V HA 0.370 4.487 4.120 -0.005 0.000 0.293 192 V C -0.812 175.125 176.094 -0.262 0.000 1.021 192 V CA -0.904 61.213 62.300 -0.306 0.000 0.848 192 V CB 1.551 33.180 31.823 -0.323 0.000 0.998 192 V HN 0.606 nan 8.190 nan 0.000 0.424 193 D N 3.468 123.764 120.400 -0.173 0.000 2.345 193 D HA 0.372 5.008 4.640 -0.005 0.000 0.247 193 D C -0.133 175.962 176.300 -0.341 0.000 1.108 193 D CA 0.269 54.195 54.000 -0.123 0.000 0.894 193 D CB 0.583 41.347 40.800 -0.060 0.000 1.203 193 D HN 0.529 nan 8.370 nan 0.000 0.430 194 H N 0.017 119.041 119.070 -0.078 0.000 2.768 194 H HA 0.465 5.018 4.556 -0.005 0.000 0.371 194 H C -0.841 174.464 175.328 -0.039 0.000 1.151 194 H CA -0.694 55.303 56.048 -0.084 0.000 1.165 194 H CB 2.214 31.919 29.762 -0.095 0.000 1.722 194 H HN 0.311 nan 8.280 nan 0.000 0.543 195 C N 3.982 123.353 119.300 0.118 0.000 2.535 195 C HA 0.641 5.098 4.460 -0.005 0.000 0.319 195 C C -0.548 174.535 174.990 0.156 0.000 1.171 195 C CA -0.454 58.653 59.018 0.148 0.000 1.394 195 C CB -0.062 27.776 27.740 0.163 0.000 1.990 195 C HN 0.795 nan 8.230 nan 0.000 0.466 196 I N 4.482 125.165 120.570 0.188 0.000 2.582 196 I HA 0.624 4.791 4.170 -0.005 0.000 0.292 196 I C -0.913 175.372 176.117 0.279 0.000 1.066 196 I CA 0.022 61.442 61.300 0.200 0.000 1.053 196 I CB 1.563 39.654 38.000 0.152 0.000 1.241 196 I HN 0.840 nan 8.210 nan 0.000 0.421 197 E N 7.298 127.675 120.200 0.294 0.000 2.304 197 E HA 0.388 4.735 4.350 -0.005 0.000 0.277 197 E C -1.518 175.232 176.600 0.251 0.000 0.898 197 E CA -0.701 55.864 56.400 0.276 0.000 0.764 197 E CB 1.973 31.836 29.700 0.271 0.000 1.216 197 E HN 0.587 nan 8.360 nan 0.000 0.419 198 I N 6.465 127.168 120.570 0.221 0.000 2.347 198 I HA 0.024 4.190 4.170 -0.005 0.000 0.294 198 I C 1.317 177.515 176.117 0.135 0.000 1.090 198 I CA 0.043 61.450 61.300 0.179 0.000 1.314 198 I CB 0.550 38.666 38.000 0.194 0.000 1.423 198 I HN 0.652 nan 8.210 nan 0.000 0.503 199 L N 4.996 126.275 121.223 0.092 0.000 2.109 199 L HA -0.042 4.295 4.340 -0.005 0.000 0.207 199 L C 0.828 177.694 176.870 -0.007 0.000 1.086 199 L CA 0.773 55.633 54.840 0.033 0.000 0.760 199 L CB -0.390 41.670 42.059 0.001 0.000 0.910 199 L HN 0.753 nan 8.230 nan 0.000 0.437 200 S N -1.543 114.144 115.700 -0.022 0.000 2.588 200 S HA 0.594 5.061 4.470 -0.005 0.000 0.269 200 S C -1.116 173.411 174.600 -0.123 0.000 1.157 200 S CA -0.968 57.162 58.200 -0.116 0.000 0.824 200 S CB 2.007 65.120 63.200 -0.145 0.000 1.126 200 S HN 0.391 nan 8.310 nan 0.000 0.464 201 H N -1.603 117.290 119.070 -0.295 0.000 3.037 201 H HA 0.707 5.260 4.556 -0.005 0.000 0.336 201 H C -1.488 173.593 175.328 -0.412 0.000 1.323 201 H CA -0.832 54.948 56.048 -0.447 0.000 1.159 201 H CB 0.317 29.585 29.762 -0.823 0.000 1.882 201 H HN 0.649 nan 8.280 nan 0.000 0.535 202 D N 0.467 120.694 120.400 -0.289 0.000 2.411 202 D HA 0.094 4.731 4.640 -0.005 0.000 0.251 202 D C 1.052 177.245 176.300 -0.179 0.000 1.201 202 D CA -0.794 53.065 54.000 -0.236 0.000 0.996 202 D CB 1.066 41.775 40.800 -0.152 0.000 1.101 202 D HN 0.676 nan 8.370 nan 0.000 0.504 203 K N -0.900 119.425 120.400 -0.125 0.000 2.063 203 K HA -0.161 4.156 4.320 -0.005 0.000 0.208 203 K C 0.407 177.005 176.600 -0.003 0.000 1.048 203 K CA 1.506 57.758 56.287 -0.059 0.000 0.928 203 K CB -0.035 32.438 32.500 -0.044 0.000 0.713 203 K HN 0.393 nan 8.250 nan 0.000 0.442 204 D N -0.765 119.632 120.400 -0.005 0.000 2.328 204 D HA 0.003 4.639 4.640 -0.005 0.000 0.221 204 D C -0.498 175.882 176.300 0.133 0.000 1.072 204 D CA 0.082 54.115 54.000 0.056 0.000 0.850 204 D CB 0.086 40.893 40.800 0.012 0.000 0.922 204 D HN 0.178 nan 8.370 nan 0.000 0.516 205 Y N 0.043 120.277 120.300 -0.111 0.000 3.825 205 Y HA -0.281 4.266 4.550 -0.005 0.000 0.221 205 Y C 1.319 177.105 175.900 -0.191 0.000 1.195 205 Y CA 0.031 57.985 58.100 -0.245 0.000 1.699 205 Y CB -2.424 35.825 38.460 -0.351 0.000 1.531 205 Y HN 0.102 nan 8.280 nan 0.000 0.640 206 N N 0.508 119.195 118.700 -0.022 0.000 2.354 206 N HA -0.016 4.721 4.740 -0.005 0.000 0.179 206 N C 0.269 175.754 175.510 -0.041 0.000 1.021 206 N CA 1.088 54.136 53.050 -0.003 0.000 0.887 206 N CB 0.173 38.660 38.487 -0.001 0.000 0.974 206 N HN 0.475 nan 8.380 nan 0.000 0.437 207 K N 0.474 120.809 120.400 -0.109 0.000 2.426 207 K HA 0.544 4.860 4.320 -0.005 0.000 0.254 207 K C -1.272 175.199 176.600 -0.214 0.000 0.936 207 K CA -0.452 55.756 56.287 -0.132 0.000 0.801 207 K CB 3.081 35.519 32.500 -0.104 0.000 1.139 207 K HN -0.306 nan 8.250 nan 0.000 0.424 208 V N 2.599 122.370 119.914 -0.238 0.000 2.808 208 V HA 0.346 4.463 4.120 -0.005 0.000 0.308 208 V C -0.879 175.115 176.094 -0.167 0.000 1.099 208 V CA -0.958 61.172 62.300 -0.284 0.000 0.920 208 V CB 2.094 33.549 31.823 -0.612 0.000 1.014 208 V HN 0.642 nan 8.190 nan 0.000 0.425 209 K N 3.741 124.079 120.400 -0.104 0.000 2.265 209 K HA 0.710 5.027 4.320 -0.005 0.000 0.267 209 K C -1.617 174.990 176.600 0.012 0.000 0.994 209 K CA -0.581 55.677 56.287 -0.049 0.000 0.860 209 K CB 1.605 34.079 32.500 -0.043 0.000 1.099 209 K HN 0.519 nan 8.250 nan 0.000 0.448 210 L N 4.884 126.132 121.223 0.041 0.000 2.342 210 L HA 0.530 4.867 4.340 -0.005 0.000 0.271 210 L C -1.678 175.298 176.870 0.177 0.000 1.008 210 L CA -0.631 54.281 54.840 0.121 0.000 0.818 210 L CB 1.437 43.569 42.059 0.121 0.000 1.296 210 L HN 0.677 nan 8.230 nan 0.000 0.427 211 Y N 2.917 123.257 120.300 0.065 0.000 2.504 211 Y HA 0.621 5.168 4.550 -0.005 0.000 0.344 211 Y C -1.255 174.697 175.900 0.086 0.000 1.023 211 Y CA -0.551 57.578 58.100 0.048 0.000 1.020 211 Y CB 1.512 39.995 38.460 0.040 0.000 1.282 211 Y HN 0.735 nan 8.280 nan 0.000 0.454 212 E N 4.375 124.185 120.200 -0.649 0.000 2.340 212 E HA 0.263 4.609 4.350 -0.005 0.000 0.273 212 E C -2.093 174.136 176.600 -0.620 0.000 0.891 212 E CA -0.803 55.330 56.400 -0.444 0.000 0.757 212 E CB 1.928 31.548 29.700 -0.134 0.000 1.231 212 E HN 0.945 nan 8.360 nan 0.000 0.439 213 H N 1.417 120.266 119.070 -0.368 0.000 2.589 213 H HA 0.734 5.287 4.556 -0.005 0.000 0.351 213 H C -1.809 173.467 175.328 -0.086 0.000 1.074 213 H CA -0.648 55.286 56.048 -0.190 0.000 1.203 213 H CB 1.732 31.475 29.762 -0.033 0.000 1.558 213 H HN 0.528 nan 8.280 nan 0.000 0.522 214 A N 4.442 127.256 122.820 -0.010 0.000 2.486 214 A HA 0.595 4.912 4.320 -0.005 0.000 0.300 214 A C -1.596 175.863 177.584 -0.209 0.000 1.048 214 A CA -0.532 51.359 52.037 -0.244 0.000 0.696 214 A CB 1.848 20.689 19.000 -0.265 0.000 1.278 214 A HN 0.408 nan 8.150 nan 0.000 0.405 215 V N 1.249 120.986 119.914 -0.295 0.000 2.668 215 V HA 0.681 4.798 4.120 -0.005 0.000 0.304 215 V C 0.362 176.324 176.094 -0.221 0.000 1.071 215 V CA -0.328 61.852 62.300 -0.200 0.000 0.894 215 V CB 1.605 33.339 31.823 -0.149 0.000 1.008 215 V HN 1.463 nan 8.190 nan 0.000 0.425 216 A N 3.981 126.577 122.820 -0.373 0.000 2.316 216 A HA 0.903 5.219 4.320 -0.005 0.000 0.284 216 A C -0.357 177.128 177.584 -0.165 0.000 1.115 216 A CA 0.070 51.826 52.037 -0.468 0.000 0.812 216 A CB 0.326 18.587 19.000 -1.233 0.000 1.064 216 A HN 1.459 nan 8.150 nan 0.000 0.489 217 H N -2.354 116.618 119.070 -0.163 0.000 2.948 217 H HA 0.577 5.130 4.556 -0.005 0.000 0.315 217 H C -0.196 175.157 175.328 0.041 0.000 1.360 217 H CA -0.110 55.912 56.048 -0.043 0.000 1.125 217 H CB 0.804 30.556 29.762 -0.016 0.000 1.844 217 H HN 0.178 nan 8.280 nan 0.000 0.529 218 S N -0.038 115.796 115.700 0.223 0.000 2.556 218 S HA 0.447 4.914 4.470 -0.005 0.000 0.216 218 S C 0.994 175.726 174.600 0.220 0.000 0.970 218 S CA 0.227 58.552 58.200 0.207 0.000 0.912 218 S CB -0.237 63.149 63.200 0.310 0.000 0.790 218 S HN 1.147 nan 8.310 nan 0.000 0.504 219 G N 1.547 110.572 108.800 0.376 0.000 2.741 219 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.222 219 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.222 219 G C -0.513 174.506 174.900 0.198 0.000 1.364 219 G CA -0.805 44.490 45.100 0.324 0.000 0.866 219 G HN 0.337 nan 8.290 nan 0.000 0.555 220 L N 1.174 122.476 121.223 0.131 0.000 2.452 220 L HA 0.298 4.634 4.340 -0.005 0.000 0.267 220 L C -0.681 176.229 176.870 0.067 0.000 1.188 220 L CA -1.062 53.825 54.840 0.078 0.000 0.821 220 L CB 0.984 43.075 42.059 0.053 0.000 1.102 220 L HN 0.505 nan 8.230 nan 0.000 0.470 221 P HA -0.005 nan 4.420 nan 0.000 0.245 221 P C 0.552 177.871 177.300 0.032 0.000 1.206 221 P CA 0.244 63.364 63.100 0.032 0.000 0.781 221 P CB 0.131 31.842 31.700 0.018 0.000 0.994 222 D N 0.917 121.344 120.400 0.046 0.000 2.126 222 D HA -0.178 4.458 4.640 -0.005 0.000 0.190 222 D C 0.882 177.208 176.300 0.043 0.000 1.001 222 D CA 1.169 55.192 54.000 0.037 0.000 0.841 222 D CB -0.943 39.899 40.800 0.070 0.000 0.949 222 D HN 0.496 nan 8.370 nan 0.000 0.446 223 N N 0.000 118.745 118.700 0.074 0.000 1.763 223 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 223 N CA 0.000 53.067 53.050 0.028 0.000 0.885 223 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667