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 3m8y_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKYKRIFLVV MDSVGIGEAP DAEQFGDLGS DTIGHIAEHM NGLQMPNMVK DATA SEQUENCE LGLGNIREMK GISKVEKPLG YYTKMQEKST GKDXMTGHWE IMGLYIDTPF DATA SEQUENCE QVFPEGFPKE LLDELEEKTG RKIIGNKPAS GTEILDELGQ EQMETGSLIV DATA SEQUENCE YTSADSVLQI AAHEEVVPLD ELYKICKIAR ELTLDEKYMV GRVIARPFVG DATA SEQUENCE EPGNFTRTPN RHDYALKPFG RTVMNELKDS DYDVIAIGKI SDIYDGEGVT DATA SEQUENCE ESLRTKSNMD GMDKLVDTLN MDFTGLSFLN LVDFDALFGH RRDPQGYGEA DATA SEQUENCE LQEYDARLPE VFAKLKEDDL LLITADHGND PIHPGTDHTR EYVPLLAYSP DATA SEQUENCE SMKEGGQELP LRQTFADIGA TVAENFGVKM PEYGTSFLNE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.401 175.510 -0.182 0.000 1.280 2 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 2 N CB 0.000 38.472 38.487 -0.025 0.000 1.341 3 K N 0.924 121.151 120.400 -0.288 0.000 2.063 3 K HA -0.058 4.384 4.320 0.204 0.000 0.208 3 K C -0.427 175.786 176.600 -0.646 0.000 1.048 3 K CA 1.552 57.560 56.287 -0.465 0.000 0.928 3 K CB 0.110 32.290 32.500 -0.533 0.000 0.713 3 K HN 0.513 nan 8.250 nan 0.000 0.442 4 Y N 0.048 120.204 120.300 -0.240 0.000 2.376 4 Y HA 0.196 4.873 4.550 0.212 0.000 0.340 4 Y C 0.771 176.564 175.900 -0.179 0.000 0.965 4 Y CA -0.852 57.130 58.100 -0.197 0.000 1.078 4 Y CB 1.927 40.261 38.460 -0.210 0.000 1.193 4 Y HN -0.168 nan 8.280 nan 0.000 0.452 5 K N 2.315 122.778 120.400 0.104 0.000 2.103 5 K HA 0.134 4.576 4.320 0.204 0.000 0.204 5 K C -0.196 176.516 176.600 0.187 0.000 1.052 5 K CA 1.053 57.422 56.287 0.137 0.000 0.945 5 K CB 0.343 32.879 32.500 0.060 0.000 0.722 5 K HN 0.665 nan 8.250 nan 0.000 0.443 6 R N 0.495 121.053 120.500 0.097 0.000 2.628 6 R HA 0.437 4.899 4.340 0.204 0.000 0.288 6 R C -1.039 175.286 176.300 0.041 0.000 0.980 6 R CA -0.609 55.474 56.100 -0.028 0.000 0.891 6 R CB 2.048 32.085 30.300 -0.438 0.000 1.188 6 R HN 0.018 nan 8.270 nan 0.000 0.450 7 I N 2.996 123.586 120.570 0.034 0.000 2.406 7 I HA 0.362 4.655 4.170 0.204 0.000 0.290 7 I C -0.870 175.158 176.117 -0.149 0.000 0.999 7 I CA -0.696 60.603 61.300 -0.001 0.000 1.124 7 I CB 1.358 39.388 38.000 0.049 0.000 1.289 7 I HN 0.415 nan 8.210 nan 0.000 0.441 8 F N 6.880 126.909 119.950 0.132 0.000 2.361 8 F HA 0.390 5.032 4.527 0.191 0.000 0.364 8 F C -0.208 175.655 175.800 0.105 0.000 1.117 8 F CA -0.754 57.342 58.000 0.160 0.000 1.071 8 F CB 1.319 40.430 39.000 0.185 0.000 1.188 8 F HN 0.244 nan 8.300 nan 0.000 0.464 9 L N 5.591 126.922 121.223 0.180 0.000 2.287 9 L HA 0.683 5.145 4.340 0.204 0.000 0.287 9 L C -1.072 175.945 176.870 0.245 0.000 1.022 9 L CA -0.586 54.302 54.840 0.079 0.000 0.814 9 L CB 1.248 43.139 42.059 -0.280 0.000 1.217 9 L HN 0.316 nan 8.230 nan 0.000 0.420 10 V N 6.284 126.341 119.914 0.238 0.000 2.334 10 V HA 0.377 4.620 4.120 0.204 0.000 0.281 10 V C -0.205 176.012 176.094 0.206 0.000 1.016 10 V CA -0.703 61.756 62.300 0.266 0.000 0.832 10 V CB 1.604 33.585 31.823 0.263 0.000 0.999 10 V HN 0.510 nan 8.190 nan 0.000 0.439 11 V N 6.800 126.867 119.914 0.255 0.000 2.368 11 V HA 0.308 4.551 4.120 0.204 0.000 0.266 11 V C 0.418 176.570 176.094 0.097 0.000 1.045 11 V CA -0.210 62.179 62.300 0.148 0.000 0.899 11 V CB 1.059 33.002 31.823 0.199 0.000 1.006 11 V HN 0.834 nan 8.190 nan 0.000 0.470 12 M N 4.386 123.990 119.600 0.007 0.000 2.383 12 M HA 0.214 4.816 4.480 0.204 0.000 0.337 12 M C 0.243 176.552 176.300 0.016 0.000 1.422 12 M CA 0.030 55.334 55.300 0.007 0.000 1.333 12 M CB -0.048 32.389 32.600 -0.272 0.000 1.488 12 M HN 0.523 nan 8.290 nan 0.000 0.454 13 D N 2.929 123.421 120.400 0.153 0.000 2.434 13 D HA -0.015 4.747 4.640 0.204 0.000 0.252 13 D C 0.674 176.929 176.300 -0.076 0.000 1.185 13 D CA 1.093 55.100 54.000 0.013 0.000 0.886 13 D CB 0.680 41.523 40.800 0.072 0.000 1.148 13 D HN 0.946 nan 8.370 nan 0.000 0.483 14 S N 1.163 116.611 115.700 -0.420 0.000 3.018 14 S HA -0.199 4.394 4.470 0.204 0.000 0.274 14 S C 0.177 174.688 174.600 -0.148 0.000 1.300 14 S CA 0.671 58.604 58.200 -0.444 0.000 1.179 14 S CB -2.018 61.107 63.200 -0.125 0.000 1.427 14 S HN 0.267 nan 8.310 nan 0.000 0.668 15 V N 2.778 122.589 119.914 -0.172 0.000 2.149 15 V HA 0.586 4.829 4.120 0.204 0.000 0.245 15 V C 1.451 177.439 176.094 -0.177 0.000 1.349 15 V CA 0.176 62.367 62.300 -0.181 0.000 1.289 15 V CB -0.506 31.122 31.823 -0.326 0.000 1.401 15 V HN 0.721 nan 8.190 nan 0.000 0.501 16 G N 2.282 110.995 108.800 -0.146 0.000 2.507 16 G HA2 0.527 4.609 3.960 0.204 0.000 0.271 16 G HA3 0.527 4.609 3.960 0.204 0.000 0.271 16 G C 0.023 174.860 174.900 -0.105 0.000 1.189 16 G CA -0.461 44.576 45.100 -0.104 0.000 0.859 16 G HN 0.607 nan 8.290 nan 0.000 0.542 17 I N 0.828 121.372 120.570 -0.044 0.000 3.326 17 I HA 0.489 4.781 4.170 0.204 0.000 0.336 17 I C 0.505 176.626 176.117 0.006 0.000 1.543 17 I CA 0.485 61.759 61.300 -0.045 0.000 1.013 17 I CB -0.263 37.711 38.000 -0.044 0.000 1.468 17 I HN 0.969 nan 8.210 nan 0.000 0.515 18 G N 1.848 110.645 108.800 -0.005 0.000 2.592 18 G HA2 -0.111 3.972 3.960 0.204 0.000 0.685 18 G HA3 -0.111 3.972 3.960 0.204 0.000 0.685 18 G C -0.566 174.373 174.900 0.065 0.000 1.278 18 G CA -0.487 44.622 45.100 0.016 0.000 0.822 18 G HN 0.527 nan 8.290 nan 0.000 0.652 19 E N 0.903 121.102 120.200 -0.002 0.000 2.568 19 E HA 0.414 4.887 4.350 0.204 0.000 0.262 19 E C 0.834 177.343 176.600 -0.152 0.000 0.961 19 E CA 0.269 56.633 56.400 -0.061 0.000 0.945 19 E CB 0.836 30.522 29.700 -0.024 0.000 0.924 19 E HN 1.651 nan 8.360 nan 0.000 0.467 20 A N 4.214 126.836 122.820 -0.330 0.000 2.313 20 A HA 0.255 4.697 4.320 0.204 0.000 0.261 20 A C -1.495 175.897 177.584 -0.320 0.000 1.090 20 A CA -1.313 50.350 52.037 -0.624 0.000 0.807 20 A CB -0.012 18.672 19.000 -0.527 0.000 1.055 20 A HN 0.664 nan 8.150 nan 0.000 0.492 21 P HA -0.111 nan 4.420 nan 0.000 0.219 21 P C 0.137 177.425 177.300 -0.020 0.000 1.146 21 P CA 1.633 64.694 63.100 -0.066 0.000 0.808 21 P CB 0.044 31.737 31.700 -0.012 0.000 0.779 22 D N -1.848 118.537 120.400 -0.024 0.000 2.463 22 D HA 0.187 4.950 4.640 0.204 0.000 0.224 22 D C 1.362 177.771 176.300 0.182 0.000 1.174 22 D CA -0.302 53.752 54.000 0.090 0.000 0.829 22 D CB -0.722 40.169 40.800 0.152 0.000 0.993 22 D HN -0.010 nan 8.370 nan 0.000 0.497 23 A N 1.011 123.869 122.820 0.063 0.000 2.024 23 A HA -0.255 4.187 4.320 0.204 0.000 0.220 23 A C 2.089 179.795 177.584 0.204 0.000 1.164 23 A CA 1.558 53.645 52.037 0.083 0.000 0.643 23 A CB -0.643 18.352 19.000 -0.008 0.000 0.806 23 A HN 0.367 nan 8.150 nan 0.000 0.451 24 E N -0.343 119.946 120.200 0.149 0.000 2.150 24 E HA -0.235 4.238 4.350 0.204 0.000 0.193 24 E C 2.039 178.703 176.600 0.107 0.000 0.985 24 E CA 1.129 57.598 56.400 0.116 0.000 0.814 24 E CB -0.146 29.596 29.700 0.070 0.000 0.752 24 E HN 0.778 nan 8.360 nan 0.000 0.466 25 Q N -0.825 119.040 119.800 0.108 0.000 2.234 25 Q HA -0.147 4.315 4.340 0.204 0.000 0.206 25 Q C 1.171 177.054 176.000 -0.194 0.000 0.980 25 Q CA 1.352 57.103 55.803 -0.087 0.000 0.869 25 Q CB -0.016 28.585 28.738 -0.229 0.000 0.912 25 Q HN 0.367 nan 8.270 nan 0.000 0.436 26 F N -1.113 118.835 119.950 -0.003 0.000 2.727 26 F HA 0.284 4.936 4.527 0.207 0.000 0.302 26 F C 1.218 177.036 175.800 0.030 0.000 1.097 26 F CA 0.102 58.103 58.000 0.002 0.000 1.330 26 F CB 0.715 39.712 39.000 -0.005 0.000 1.084 26 F HN 0.023 nan 8.300 nan 0.000 0.578 27 G N 1.201 110.114 108.800 0.189 0.000 2.295 27 G HA2 -0.276 3.806 3.960 0.204 0.000 0.287 27 G HA3 -0.276 3.806 3.960 0.204 0.000 0.287 27 G C -0.030 175.016 174.900 0.242 0.000 1.055 27 G CA 0.416 45.612 45.100 0.161 0.000 0.922 27 G HN 0.371 nan 8.290 nan 0.000 0.503 28 D N -0.284 120.253 120.400 0.227 0.000 2.571 28 D HA 0.182 4.944 4.640 0.204 0.000 0.239 28 D C 1.427 177.821 176.300 0.157 0.000 1.267 28 D CA -0.285 53.830 54.000 0.192 0.000 0.823 28 D CB 0.250 41.069 40.800 0.031 0.000 1.056 28 D HN 0.479 nan 8.370 nan 0.000 0.494 29 L N 0.185 121.508 121.223 0.166 0.000 2.490 29 L HA 0.242 4.705 4.340 0.204 0.000 0.274 29 L C 1.690 178.660 176.870 0.167 0.000 1.201 29 L CA 0.755 55.671 54.840 0.127 0.000 0.869 29 L CB 0.534 42.652 42.059 0.098 0.000 1.123 29 L HN 0.328 nan 8.230 nan 0.000 0.484 30 G N 1.562 110.442 108.800 0.133 0.000 2.195 30 G HA2 -0.286 3.797 3.960 0.204 0.000 0.246 30 G HA3 -0.286 3.797 3.960 0.204 0.000 0.246 30 G C 0.282 175.309 174.900 0.213 0.000 0.984 30 G CA 0.181 45.384 45.100 0.171 0.000 0.633 30 G HN 0.744 nan 8.290 nan 0.000 0.525 31 S N 0.045 115.820 115.700 0.126 0.000 2.564 31 S HA 0.530 5.123 4.470 0.204 0.000 0.278 31 S C -0.394 174.140 174.600 -0.110 0.000 1.333 31 S CA 0.422 58.630 58.200 0.014 0.000 1.048 31 S CB 2.239 65.310 63.200 -0.215 0.000 0.900 31 S HN 0.637 nan 8.310 nan 0.000 0.505 32 D N 1.210 121.466 120.400 -0.240 0.000 2.362 32 D HA 0.227 4.989 4.640 0.204 0.000 0.228 32 D C 0.671 176.758 176.300 -0.355 0.000 1.326 32 D CA -0.367 53.403 54.000 -0.385 0.000 0.927 32 D CB 0.673 41.087 40.800 -0.643 0.000 1.501 32 D HN 0.441 nan 8.370 nan 0.000 0.519 33 T N 2.363 116.784 114.554 -0.223 0.000 2.588 33 T HA -0.061 4.412 4.350 0.204 0.000 0.261 33 T C 2.077 176.594 174.700 -0.305 0.000 1.069 33 T CA 1.197 63.152 62.100 -0.243 0.000 1.172 33 T CB -0.091 68.639 68.868 -0.229 0.000 0.863 33 T HN 0.471 nan 8.240 nan 0.000 0.408 34 I N 1.199 121.607 120.570 -0.271 0.000 2.286 34 I HA -0.082 4.211 4.170 0.204 0.000 0.248 34 I C 2.860 178.869 176.117 -0.178 0.000 1.115 34 I CA 1.254 62.409 61.300 -0.241 0.000 1.392 34 I CB -0.723 37.166 38.000 -0.184 0.000 1.065 34 I HN 0.334 nan 8.210 nan 0.000 0.418 35 G N -0.240 108.448 108.800 -0.188 0.000 2.402 35 G HA2 -0.223 3.860 3.960 0.204 0.000 0.216 35 G HA3 -0.223 3.860 3.960 0.204 0.000 0.216 35 G C 1.429 176.288 174.900 -0.069 0.000 1.162 35 G CA 0.729 45.739 45.100 -0.150 0.000 0.777 35 G HN 0.448 nan 8.290 nan 0.000 0.539 36 H N -0.101 118.931 119.070 -0.064 0.000 2.389 36 H HA 0.085 4.763 4.556 0.204 0.000 0.299 36 H C 2.595 177.903 175.328 -0.034 0.000 1.081 36 H CA 0.672 56.698 56.048 -0.037 0.000 1.345 36 H CB 0.100 29.842 29.762 -0.033 0.000 1.393 36 H HN 0.305 nan 8.280 nan 0.000 0.520 37 I N 0.645 121.221 120.570 0.011 0.000 2.202 37 I HA -0.248 4.045 4.170 0.204 0.000 0.242 37 I C 2.777 178.912 176.117 0.029 0.000 1.091 37 I CA 0.836 62.122 61.300 -0.025 0.000 1.368 37 I CB -0.289 37.592 38.000 -0.198 0.000 1.058 37 I HN 0.290 nan 8.210 nan 0.000 0.410 38 A N 0.494 123.307 122.820 -0.013 0.000 1.908 38 A HA -0.252 4.191 4.320 0.204 0.000 0.218 38 A C 2.234 179.830 177.584 0.019 0.000 1.181 38 A CA 1.875 53.907 52.037 -0.007 0.000 0.627 38 A CB -0.620 18.360 19.000 -0.032 0.000 0.818 38 A HN 0.467 nan 8.150 nan 0.000 0.445 39 E N -1.604 118.625 120.200 0.049 0.000 2.051 39 E HA -0.233 4.239 4.350 0.204 0.000 0.192 39 E C 1.973 178.607 176.600 0.057 0.000 0.991 39 E CA 1.400 57.834 56.400 0.056 0.000 0.799 39 E CB -0.304 29.450 29.700 0.090 0.000 0.748 39 E HN 0.901 nan 8.360 nan 0.000 0.449 40 H N 0.272 119.347 119.070 0.009 0.000 2.387 40 H HA -0.054 4.624 4.556 0.203 0.000 0.299 40 H C 1.730 177.056 175.328 -0.002 0.000 1.090 40 H CA 1.419 57.469 56.048 0.003 0.000 1.332 40 H CB 0.166 29.932 29.762 0.006 0.000 1.386 40 H HN 0.016 nan 8.280 nan 0.000 0.516 41 M N 0.318 119.906 119.600 -0.020 0.000 2.619 41 M HA -0.013 4.590 4.480 0.204 0.000 0.251 41 M C 0.787 177.038 176.300 -0.081 0.000 1.106 41 M CA 0.551 55.816 55.300 -0.059 0.000 1.086 41 M CB -1.105 31.504 32.600 0.016 0.000 1.465 41 M HN 0.408 nan 8.290 nan 0.000 0.506 42 N N 2.075 120.729 118.700 -0.076 0.000 2.727 42 N HA -0.125 4.738 4.740 0.204 0.000 0.249 42 N C -0.044 175.444 175.510 -0.036 0.000 1.048 42 N CA 1.236 54.253 53.050 -0.055 0.000 0.714 42 N CB -1.070 37.376 38.487 -0.067 0.000 0.959 42 N HN 0.721 nan 8.380 nan 0.000 0.544 43 G N -0.774 108.010 108.800 -0.026 0.000 3.448 43 G HA2 0.033 4.115 3.960 0.204 0.000 0.685 43 G HA3 0.033 4.115 3.960 0.204 0.000 0.685 43 G C -0.857 174.031 174.900 -0.020 0.000 1.151 43 G CA -0.340 44.746 45.100 -0.024 0.000 1.023 43 G HN 0.443 nan 8.290 nan 0.000 0.499 44 L N 1.953 123.165 121.223 -0.018 0.000 2.380 44 L HA 0.460 4.923 4.340 0.204 0.000 0.273 44 L C 0.941 177.803 176.870 -0.014 0.000 1.138 44 L CA 0.183 55.015 54.840 -0.013 0.000 0.832 44 L CB 0.997 43.045 42.059 -0.019 0.000 1.124 44 L HN 0.644 nan 8.230 nan 0.000 0.454 45 Q N 6.193 125.989 119.800 -0.006 0.000 2.456 45 Q HA 0.381 4.844 4.340 0.204 0.000 0.234 45 Q C -0.577 175.419 176.000 -0.006 0.000 1.061 45 Q CA 0.261 56.058 55.803 -0.010 0.000 0.896 45 Q CB 0.679 29.411 28.738 -0.009 0.000 1.233 45 Q HN 0.573 nan 8.270 nan 0.000 0.506 46 M N 3.236 122.828 119.600 -0.012 0.000 3.287 46 M HA 0.189 4.792 4.480 0.204 0.000 0.336 46 M C -1.944 174.343 176.300 -0.023 0.000 1.573 46 M CA -1.402 53.892 55.300 -0.010 0.000 0.609 46 M CB 1.226 33.831 32.600 0.009 0.000 1.421 46 M HN 0.237 nan 8.290 nan 0.000 0.476 47 P HA -0.124 nan 4.420 nan 0.000 0.218 47 P C 0.356 177.648 177.300 -0.014 0.000 1.148 47 P CA 1.706 64.790 63.100 -0.027 0.000 0.822 47 P CB 0.049 31.734 31.700 -0.027 0.000 0.784 48 N N -0.902 117.791 118.700 -0.012 0.000 2.207 48 N HA -0.008 4.855 4.740 0.204 0.000 0.182 48 N C 1.953 177.516 175.510 0.088 0.000 1.020 48 N CA 0.888 53.975 53.050 0.061 0.000 0.858 48 N CB -0.471 37.999 38.487 -0.029 0.000 0.991 48 N HN -0.052 nan 8.380 nan 0.000 0.427 49 M N 0.450 120.068 119.600 0.030 0.000 2.213 49 M HA -0.057 4.546 4.480 0.204 0.000 0.263 49 M C 1.869 178.162 176.300 -0.011 0.000 1.062 49 M CA 0.898 56.224 55.300 0.044 0.000 1.105 49 M CB -0.667 31.969 32.600 0.059 0.000 1.385 49 M HN 0.044 nan 8.290 nan 0.000 0.417 50 V N 0.434 120.329 119.914 -0.032 0.000 2.295 50 V HA -0.277 3.966 4.120 0.204 0.000 0.246 50 V C 2.288 178.323 176.094 -0.097 0.000 1.049 50 V CA 1.680 63.938 62.300 -0.070 0.000 1.024 50 V CB -0.587 31.199 31.823 -0.062 0.000 0.648 50 V HN 0.458 nan 8.190 nan 0.000 0.447 51 K N -0.352 120.000 120.400 -0.079 0.000 2.147 51 K HA -0.088 4.355 4.320 0.204 0.000 0.205 51 K C 1.998 178.479 176.600 -0.199 0.000 1.049 51 K CA 1.166 57.378 56.287 -0.125 0.000 0.936 51 K CB -0.225 32.214 32.500 -0.101 0.000 0.722 51 K HN 0.374 nan 8.250 nan 0.000 0.446 52 L N -0.791 120.327 121.223 -0.176 0.000 2.217 52 L HA -0.043 4.420 4.340 0.204 0.000 0.211 52 L C 1.240 178.029 176.870 -0.135 0.000 1.107 52 L CA 0.993 55.712 54.840 -0.202 0.000 0.783 52 L CB -0.027 41.978 42.059 -0.090 0.000 0.919 52 L HN 0.515 nan 8.230 nan 0.000 0.442 53 G N -1.051 107.650 108.800 -0.165 0.000 2.147 53 G HA2 -0.215 3.867 3.960 0.204 0.000 0.128 53 G HA3 -0.215 3.867 3.960 0.204 0.000 0.128 53 G C 0.498 175.232 174.900 -0.276 0.000 1.026 53 G CA 0.077 44.998 45.100 -0.298 0.000 0.693 53 G HN 0.111 nan 8.290 nan 0.000 0.499 54 L N 1.472 122.609 121.223 -0.144 0.000 2.013 54 L HA 0.148 4.611 4.340 0.204 0.000 0.212 54 L C 2.579 179.363 176.870 -0.144 0.000 1.073 54 L CA 3.623 58.401 54.840 -0.104 0.000 0.753 54 L CB -0.754 41.271 42.059 -0.058 0.000 0.890 54 L HN 0.405 nan 8.230 nan 0.000 0.432 55 G N -1.202 107.500 108.800 -0.163 0.000 2.471 55 G HA2 -0.245 3.838 3.960 0.204 0.000 0.219 55 G HA3 -0.245 3.838 3.960 0.204 0.000 0.219 55 G C 1.413 176.187 174.900 -0.209 0.000 1.125 55 G CA 0.659 45.664 45.100 -0.157 0.000 0.775 55 G HN 0.540 nan 8.290 nan 0.000 0.548 56 N N 0.381 118.863 118.700 -0.363 0.000 2.244 56 N HA -0.044 4.818 4.740 0.204 0.000 0.183 56 N C 2.122 177.453 175.510 -0.299 0.000 1.016 56 N CA 0.757 53.488 53.050 -0.531 0.000 0.866 56 N CB -0.010 37.693 38.487 -1.307 0.000 0.980 56 N HN 0.345 nan 8.380 nan 0.000 0.430 57 I N 0.186 120.647 120.570 -0.183 0.000 2.163 57 I HA -0.142 4.151 4.170 0.204 0.000 0.240 57 I C 1.094 177.180 176.117 -0.052 0.000 1.081 57 I CA 0.876 62.178 61.300 0.002 0.000 1.353 57 I CB 0.110 38.109 38.000 -0.001 0.000 1.054 57 I HN 0.015 nan 8.210 nan 0.000 0.407 58 R N 0.802 121.252 120.500 -0.083 0.000 2.522 58 R HA 0.234 4.697 4.340 0.204 0.000 0.273 58 R C -1.280 174.970 176.300 -0.083 0.000 1.133 58 R CA -0.463 55.590 56.100 -0.078 0.000 0.969 58 R CB 1.329 31.584 30.300 -0.076 0.000 1.235 58 R HN 0.017 nan 8.270 nan 0.000 0.433 59 E N 4.681 124.836 120.200 -0.074 0.000 2.316 59 E HA 0.245 4.718 4.350 0.204 0.000 0.275 59 E C -0.369 176.196 176.600 -0.059 0.000 1.029 59 E CA 0.182 56.540 56.400 -0.069 0.000 0.871 59 E CB 1.303 30.965 29.700 -0.062 0.000 1.022 59 E HN 0.404 nan 8.360 nan 0.000 0.418 60 M N 1.489 121.054 119.600 -0.058 0.000 2.664 60 M HA 0.294 4.896 4.480 0.204 0.000 0.279 60 M C -0.523 175.752 176.300 -0.043 0.000 1.275 60 M CA -0.935 54.334 55.300 -0.051 0.000 0.829 60 M CB 2.018 34.580 32.600 -0.063 0.000 1.727 60 M HN 0.149 nan 8.290 nan 0.000 0.459 61 K N 0.652 121.033 120.400 -0.032 0.000 2.453 61 K HA 0.201 4.644 4.320 0.204 0.000 0.280 61 K C 0.876 177.458 176.600 -0.030 0.000 1.045 61 K CA 1.568 57.839 56.287 -0.027 0.000 1.059 61 K CB -0.097 32.393 32.500 -0.016 0.000 0.901 61 K HN 0.849 nan 8.250 nan 0.000 0.475 62 G N 3.747 112.528 108.800 -0.032 0.000 2.205 62 G HA2 -0.265 3.818 3.960 0.204 0.000 0.261 62 G HA3 -0.265 3.818 3.960 0.204 0.000 0.261 62 G C 0.155 175.032 174.900 -0.038 0.000 0.980 62 G CA 0.226 45.307 45.100 -0.032 0.000 0.632 62 G HN 0.618 nan 8.290 nan 0.000 0.533 63 I N 2.179 122.722 120.570 -0.045 0.000 2.502 63 I HA 0.425 4.718 4.170 0.204 0.000 0.276 63 I C 0.009 176.087 176.117 -0.066 0.000 1.057 63 I CA -0.383 60.883 61.300 -0.056 0.000 1.163 63 I CB 1.552 39.516 38.000 -0.059 0.000 1.288 63 I HN 0.035 nan 8.210 nan 0.000 0.479 64 S N 4.816 120.475 115.700 -0.070 0.000 2.608 64 S HA 0.425 5.018 4.470 0.204 0.000 0.291 64 S C -0.187 174.352 174.600 -0.103 0.000 1.146 64 S CA -0.882 57.272 58.200 -0.077 0.000 1.043 64 S CB 1.533 64.695 63.200 -0.064 0.000 1.037 64 S HN 0.573 nan 8.310 nan 0.000 0.520 65 K N 0.513 120.845 120.400 -0.113 0.000 2.355 65 K HA 0.397 4.840 4.320 0.204 0.000 0.270 65 K C -0.168 176.353 176.600 -0.132 0.000 1.003 65 K CA -0.617 55.580 56.287 -0.151 0.000 0.957 65 K CB 0.162 32.574 32.500 -0.145 0.000 0.939 65 K HN 0.336 nan 8.250 nan 0.000 0.482 66 V N -0.801 119.018 119.914 -0.160 0.000 2.815 66 V HA 0.235 4.477 4.120 0.204 0.000 0.314 66 V C 0.823 176.845 176.094 -0.119 0.000 1.064 66 V CA -0.803 61.421 62.300 -0.126 0.000 0.952 66 V CB 1.621 33.367 31.823 -0.128 0.000 1.020 66 V HN 0.975 nan 8.190 nan 0.000 0.439 67 E N 0.979 121.128 120.200 -0.086 0.000 2.106 67 E HA -0.070 4.402 4.350 0.204 0.000 0.192 67 E C 0.818 177.378 176.600 -0.067 0.000 0.984 67 E CA 1.278 57.638 56.400 -0.067 0.000 0.806 67 E CB 0.195 29.864 29.700 -0.050 0.000 0.750 67 E HN 0.690 nan 8.360 nan 0.000 0.458 68 K N 1.211 121.564 120.400 -0.078 0.000 2.753 68 K HA 0.189 4.631 4.320 0.204 0.000 0.185 68 K C -2.698 173.842 176.600 -0.101 0.000 1.071 68 K CA -1.984 54.258 56.287 -0.076 0.000 0.999 68 K CB 0.988 33.452 32.500 -0.060 0.000 1.244 68 K HN -0.126 nan 8.250 nan 0.000 0.594 69 P HA -0.044 nan 4.420 nan 0.000 0.267 69 P C 0.832 178.051 177.300 -0.135 0.000 1.200 69 P CA -0.064 62.950 63.100 -0.142 0.000 0.772 69 P CB 0.947 32.564 31.700 -0.138 0.000 0.855 70 L N 0.541 121.635 121.223 -0.215 0.000 2.083 70 L HA -0.047 4.416 4.340 0.204 0.000 0.209 70 L C 1.588 178.453 176.870 -0.009 0.000 1.083 70 L CA 2.008 56.682 54.840 -0.277 0.000 0.752 70 L CB -0.689 40.873 42.059 -0.828 0.000 0.899 70 L HN 0.588 nan 8.230 nan 0.000 0.433 71 G N -3.082 105.730 108.800 0.019 0.000 3.135 71 G HA2 0.423 4.505 3.960 0.204 0.000 0.278 71 G HA3 0.423 4.505 3.960 0.204 0.000 0.278 71 G C -1.728 173.232 174.900 0.098 0.000 1.302 71 G CA -0.598 44.628 45.100 0.210 0.000 0.880 71 G HN -0.166 nan 8.290 nan 0.000 0.574 72 Y N -0.289 120.074 120.300 0.105 0.000 2.307 72 Y HA 0.547 5.218 4.550 0.202 0.000 0.324 72 Y C -0.045 175.865 175.900 0.017 0.000 1.238 72 Y CA -0.096 58.004 58.100 -0.000 0.000 1.280 72 Y CB 1.577 39.975 38.460 -0.103 0.000 1.248 72 Y HN 0.618 nan 8.280 nan 0.000 0.508 73 Y N -1.212 119.105 120.300 0.029 0.000 2.571 73 Y HA 0.817 5.488 4.550 0.202 0.000 0.341 73 Y C -0.526 175.329 175.900 -0.074 0.000 1.076 73 Y CA -1.109 56.964 58.100 -0.045 0.000 1.029 73 Y CB 1.930 40.354 38.460 -0.059 0.000 1.308 73 Y HN 0.685 nan 8.280 nan 0.000 0.461 74 T N 0.491 115.043 114.554 -0.003 0.000 2.660 74 T HA 0.419 4.892 4.350 0.204 0.000 0.299 74 T C -2.120 172.551 174.700 -0.048 0.000 1.763 74 T CA -0.764 61.300 62.100 -0.060 0.000 0.959 74 T CB 1.057 69.826 68.868 -0.164 0.000 1.935 74 T HN 1.060 nan 8.240 nan 0.000 0.470 75 K N 0.646 120.999 120.400 -0.078 0.000 2.395 75 K HA 0.833 5.276 4.320 0.204 0.000 0.245 75 K C -0.989 175.623 176.600 0.019 0.000 1.017 75 K CA -1.103 55.150 56.287 -0.057 0.000 0.852 75 K CB 2.048 34.475 32.500 -0.122 0.000 1.311 75 K HN 0.602 nan 8.250 nan 0.000 0.452 76 M N 1.280 120.957 119.600 0.129 0.000 2.465 76 M HA 0.274 4.877 4.480 0.204 0.000 0.316 76 M C -0.821 175.799 176.300 0.534 0.000 1.121 76 M CA -0.784 54.683 55.300 0.278 0.000 0.934 76 M CB 2.332 35.054 32.600 0.204 0.000 1.692 76 M HN 0.647 nan 8.290 nan 0.000 0.444 77 Q N 1.895 121.983 119.800 0.481 0.000 2.256 77 Q HA 0.280 4.742 4.340 0.204 0.000 0.257 77 Q C -1.023 175.042 176.000 0.110 0.000 0.936 77 Q CA -0.418 55.580 55.803 0.324 0.000 0.903 77 Q CB 1.857 30.742 28.738 0.245 0.000 1.263 77 Q HN 0.674 nan 8.270 nan 0.000 0.440 78 E N 2.896 122.959 120.200 -0.229 0.000 2.259 78 E HA 0.030 4.503 4.350 0.204 0.000 0.281 78 E C -0.017 176.400 176.600 -0.306 0.000 1.037 78 E CA 0.044 55.999 56.400 -0.742 0.000 0.854 78 E CB 0.914 30.119 29.700 -0.825 0.000 1.051 78 E HN 0.566 nan 8.360 nan 0.000 0.409 79 K N 1.884 122.157 120.400 -0.212 0.000 2.242 79 K HA 0.127 4.570 4.320 0.204 0.000 0.200 79 K C 0.163 176.836 176.600 0.122 0.000 1.050 79 K CA 0.083 56.382 56.287 0.020 0.000 0.981 79 K CB 0.437 33.003 32.500 0.111 0.000 0.795 79 K HN 0.371 nan 8.250 nan 0.000 0.477 80 S N 0.363 116.035 115.700 -0.047 0.000 2.589 80 S HA -0.012 4.581 4.470 0.204 0.000 0.265 80 S C 1.007 175.562 174.600 -0.076 0.000 1.342 80 S CA -0.285 57.792 58.200 -0.205 0.000 1.005 80 S CB 1.354 64.386 63.200 -0.281 0.000 0.909 80 S HN 0.252 nan 8.310 nan 0.000 0.555 81 T N 1.537 116.037 114.554 -0.090 0.000 2.777 81 T HA 0.046 4.518 4.350 0.204 0.000 0.266 81 T C 1.083 175.887 174.700 0.172 0.000 1.040 81 T CA 1.150 63.280 62.100 0.049 0.000 1.141 81 T CB -0.368 68.493 68.868 -0.011 0.000 0.868 81 T HN 0.718 nan 8.240 nan 0.000 0.444 82 G N 0.950 109.801 108.800 0.085 0.000 2.502 82 G HA2 0.499 4.582 3.960 0.204 0.000 0.305 82 G HA3 0.499 4.582 3.960 0.204 0.000 0.305 82 G C 0.200 175.142 174.900 0.070 0.000 1.190 82 G CA -0.767 44.419 45.100 0.144 0.000 0.933 82 G HN 0.444 nan 8.290 nan 0.000 0.503 83 K N -0.715 119.724 120.400 0.065 0.000 2.478 83 K HA 0.177 4.619 4.320 0.204 0.000 0.205 83 K C -0.160 176.457 176.600 0.029 0.000 1.033 83 K CA -0.397 55.873 56.287 -0.028 0.000 1.091 83 K CB 0.322 32.729 32.500 -0.154 0.000 0.844 83 K HN 0.616 nan 8.250 nan 0.000 0.507 87 T N 0.509 114.776 114.554 -0.479 0.000 2.624 87 T HA -0.142 4.331 4.350 0.204 0.000 0.268 87 T C 1.625 176.341 174.700 0.027 0.000 1.041 87 T CA 2.284 64.302 62.100 -0.136 0.000 1.159 87 T CB -0.883 67.966 68.868 -0.031 0.000 0.863 87 T HN 0.614 nan 8.240 nan 0.000 0.434 88 G N 0.701 109.561 108.800 0.101 0.000 2.421 88 G HA2 -0.246 3.836 3.960 0.204 0.000 0.216 88 G HA3 -0.246 3.836 3.960 0.204 0.000 0.216 88 G C 1.397 176.488 174.900 0.319 0.000 1.171 88 G CA 0.670 45.950 45.100 0.301 0.000 0.775 88 G HN 0.564 nan 8.290 nan 0.000 0.543 89 H N -1.034 118.135 119.070 0.165 0.000 2.363 89 H HA -0.060 4.613 4.556 0.195 0.000 0.301 89 H C 2.484 178.136 175.328 0.540 0.000 1.074 89 H CA 1.305 57.514 56.048 0.269 0.000 1.354 89 H CB -0.001 29.708 29.762 -0.089 0.000 1.397 89 H HN 0.417 nan 8.280 nan 0.000 0.516 90 W N 1.632 123.101 121.300 0.281 0.000 2.358 90 W HA -0.101 4.680 4.660 0.201 0.000 0.303 90 W C 2.471 179.166 176.519 0.293 0.000 1.208 90 W CA 0.538 58.067 57.345 0.306 0.000 1.274 90 W CB -0.992 28.546 29.460 0.130 0.000 1.138 90 W HN 0.318 nan 8.180 nan 0.000 0.515 91 E N 0.297 120.773 120.200 0.460 0.000 2.051 91 E HA -0.193 4.279 4.350 0.204 0.000 0.192 91 E C 2.146 178.990 176.600 0.407 0.000 0.991 91 E CA 1.614 58.227 56.400 0.354 0.000 0.799 91 E CB -0.443 29.387 29.700 0.218 0.000 0.748 91 E HN 0.135 nan 8.360 nan 0.000 0.449 92 I N 0.628 121.471 120.570 0.455 0.000 2.185 92 I HA -0.291 4.002 4.170 0.204 0.000 0.246 92 I C 1.999 178.294 176.117 0.297 0.000 1.088 92 I CA 0.919 62.433 61.300 0.356 0.000 1.347 92 I CB -0.111 38.057 38.000 0.280 0.000 1.041 92 I HN 0.283 nan 8.210 nan 0.000 0.415 93 M N 0.029 119.854 119.600 0.375 0.000 2.530 93 M HA 0.184 4.786 4.480 0.204 0.000 0.231 93 M C 1.177 177.608 176.300 0.220 0.000 1.180 93 M CA 0.579 56.033 55.300 0.257 0.000 0.985 93 M CB -0.285 32.455 32.600 0.235 0.000 1.623 93 M HN 0.458 nan 8.290 nan 0.000 0.475 94 G N 0.474 109.436 108.800 0.270 0.000 2.159 94 G HA2 -0.136 3.947 3.960 0.204 0.000 0.170 94 G HA3 -0.136 3.947 3.960 0.204 0.000 0.170 94 G C -0.112 175.030 174.900 0.404 0.000 1.007 94 G CA -0.487 44.779 45.100 0.277 0.000 0.672 94 G HN 0.394 nan 8.290 nan 0.000 0.507 95 L N -0.659 120.792 121.223 0.381 0.000 2.331 95 L HA 0.815 5.278 4.340 0.204 0.000 0.268 95 L C -0.084 176.863 176.870 0.128 0.000 1.015 95 L CA -1.591 53.469 54.840 0.367 0.000 0.807 95 L CB 1.573 43.821 42.059 0.314 0.000 1.293 95 L HN 0.133 nan 8.230 nan 0.000 0.451 96 Y N 1.592 121.715 120.300 -0.295 0.000 2.361 96 Y HA 0.529 5.202 4.550 0.204 0.000 0.337 96 Y C -1.029 174.839 175.900 -0.054 0.000 0.965 96 Y CA -0.919 56.942 58.100 -0.399 0.000 1.091 96 Y CB 1.205 39.062 38.460 -1.006 0.000 1.182 96 Y HN 0.203 nan 8.280 nan 0.000 0.450 97 I N 6.291 126.468 120.570 -0.655 0.000 2.359 97 I HA 0.149 4.442 4.170 0.204 0.000 0.284 97 I C 0.377 176.181 176.117 -0.522 0.000 1.018 97 I CA -0.389 60.752 61.300 -0.266 0.000 1.173 97 I CB 1.110 39.151 38.000 0.068 0.000 1.326 97 I HN 0.831 nan 8.210 nan 0.000 0.462 98 D N 4.015 124.224 120.400 -0.317 0.000 2.194 98 D HA -0.059 4.704 4.640 0.204 0.000 0.204 98 D C 0.259 176.511 176.300 -0.080 0.000 0.964 98 D CA 1.107 54.996 54.000 -0.183 0.000 0.846 98 D CB 0.596 41.418 40.800 0.038 0.000 0.962 98 D HN 0.429 nan 8.370 nan 0.000 0.490 99 T N 3.059 117.598 114.554 -0.025 0.000 2.753 99 T HA 0.375 4.847 4.350 0.204 0.000 0.297 99 T C -2.483 172.153 174.700 -0.106 0.000 0.981 99 T CA -1.383 60.686 62.100 -0.051 0.000 0.956 99 T CB 1.717 70.549 68.868 -0.059 0.000 0.936 99 T HN 0.073 nan 8.240 nan 0.000 0.463 100 P HA 0.373 nan 4.420 nan 0.000 0.277 100 P C -0.691 176.489 177.300 -0.199 0.000 1.240 100 P CA -0.714 62.329 63.100 -0.095 0.000 0.798 100 P CB 0.591 32.276 31.700 -0.024 0.000 0.979 101 F N 0.444 120.369 119.950 -0.041 0.000 2.399 101 F HA 0.198 4.850 4.527 0.208 0.000 0.342 101 F C 1.468 177.228 175.800 -0.067 0.000 1.106 101 F CA 0.184 58.164 58.000 -0.032 0.000 1.196 101 F CB 0.565 39.512 39.000 -0.088 0.000 1.163 101 F HN 0.106 nan 8.300 nan 0.000 0.547 102 Q N 2.308 122.173 119.800 0.109 0.000 2.214 102 Q HA 0.574 5.036 4.340 0.204 0.000 0.251 102 Q C -0.480 175.341 176.000 -0.299 0.000 0.936 102 Q CA -0.732 54.963 55.803 -0.180 0.000 0.894 102 Q CB 2.343 30.898 28.738 -0.306 0.000 1.252 102 Q HN 0.557 nan 8.270 nan 0.000 0.448 103 V N -1.573 118.011 119.914 -0.551 0.000 2.919 103 V HA 0.679 4.922 4.120 0.204 0.000 0.316 103 V C -0.799 174.796 176.094 -0.832 0.000 1.077 103 V CA -0.851 61.170 62.300 -0.464 0.000 0.977 103 V CB 1.436 33.111 31.823 -0.246 0.000 1.039 103 V HN 0.625 nan 8.190 nan 0.000 0.441 104 F N 2.165 121.994 119.950 -0.202 0.000 2.622 104 F HA 0.490 5.139 4.527 0.203 0.000 0.338 104 F C -1.760 173.886 175.800 -0.256 0.000 1.334 104 F CA -1.641 56.180 58.000 -0.299 0.000 1.179 104 F CB 1.546 40.137 39.000 -0.681 0.000 1.471 104 F HN 0.384 nan 8.300 nan 0.000 0.576 105 P HA -0.126 nan 4.420 nan 0.000 0.223 105 P C 0.503 177.785 177.300 -0.031 0.000 1.151 105 P CA 1.356 64.427 63.100 -0.047 0.000 0.787 105 P CB 0.441 32.116 31.700 -0.042 0.000 0.788 106 E N -0.277 119.911 120.200 -0.020 0.000 2.499 106 E HA 0.351 4.824 4.350 0.204 0.000 0.199 106 E C 1.153 177.745 176.600 -0.013 0.000 1.016 106 E CA 0.087 56.483 56.400 -0.007 0.000 0.933 106 E CB 0.206 29.912 29.700 0.010 0.000 1.050 106 E HN 0.188 nan 8.360 nan 0.000 0.462 107 G N 1.186 109.943 108.800 -0.071 0.000 2.757 107 G HA2 -0.227 3.855 3.960 0.204 0.000 0.638 107 G HA3 -0.227 3.855 3.960 0.204 0.000 0.638 107 G C -0.648 174.133 174.900 -0.198 0.000 1.344 107 G CA -0.928 44.080 45.100 -0.153 0.000 0.855 107 G HN 0.104 nan 8.290 nan 0.000 0.537 108 F N 1.164 121.076 119.950 -0.064 0.000 2.375 108 F HA 0.521 5.170 4.527 0.203 0.000 0.333 108 F C -1.212 174.542 175.800 -0.078 0.000 1.104 108 F CA -1.361 56.510 58.000 -0.215 0.000 1.149 108 F CB 0.950 39.699 39.000 -0.419 0.000 1.190 108 F HN 0.277 nan 8.300 nan 0.000 0.533 109 P HA -0.006 nan 4.420 nan 0.000 0.267 109 P C 0.441 177.749 177.300 0.014 0.000 1.200 109 P CA -0.181 62.998 63.100 0.130 0.000 0.772 109 P CB 0.687 32.548 31.700 0.269 0.000 0.855 110 K N 2.168 122.587 120.400 0.031 0.000 2.063 110 K HA -0.238 4.205 4.320 0.204 0.000 0.208 110 K C 1.291 177.866 176.600 -0.041 0.000 1.048 110 K CA 1.726 58.011 56.287 -0.002 0.000 0.928 110 K CB -0.131 32.380 32.500 0.018 0.000 0.713 110 K HN 0.243 nan 8.250 nan 0.000 0.442 111 E N 0.969 121.159 120.200 -0.015 0.000 2.097 111 E HA -0.216 4.256 4.350 0.204 0.000 0.196 111 E C 1.811 178.310 176.600 -0.169 0.000 1.000 111 E CA 1.318 57.706 56.400 -0.019 0.000 0.804 111 E CB -0.330 29.448 29.700 0.128 0.000 0.740 111 E HN 0.299 nan 8.360 nan 0.000 0.454 112 L N 0.152 121.111 121.223 -0.440 0.000 2.027 112 L HA -0.101 4.362 4.340 0.204 0.000 0.206 112 L C 1.937 178.601 176.870 -0.342 0.000 1.074 112 L CA 1.616 56.075 54.840 -0.636 0.000 0.745 112 L CB -0.377 41.048 42.059 -1.056 0.000 0.898 112 L HN 0.146 nan 8.230 nan 0.000 0.433 113 L N -0.742 120.331 121.223 -0.250 0.000 2.093 113 L HA -0.179 4.283 4.340 0.204 0.000 0.208 113 L C 2.244 179.043 176.870 -0.120 0.000 1.085 113 L CA 1.129 55.867 54.840 -0.171 0.000 0.755 113 L CB -0.944 41.052 42.059 -0.104 0.000 0.904 113 L HN 0.274 nan 8.230 nan 0.000 0.435 114 D N 0.171 120.513 120.400 -0.096 0.000 2.104 114 D HA -0.231 4.532 4.640 0.204 0.000 0.194 114 D C 2.085 178.345 176.300 -0.067 0.000 0.994 114 D CA 1.291 55.253 54.000 -0.064 0.000 0.830 114 D CB 0.014 40.790 40.800 -0.041 0.000 0.959 114 D HN 0.331 nan 8.370 nan 0.000 0.452 115 E N -0.460 119.690 120.200 -0.083 0.000 2.106 115 E HA -0.135 4.337 4.350 0.204 0.000 0.192 115 E C 2.019 178.571 176.600 -0.081 0.000 0.984 115 E CA 0.234 56.593 56.400 -0.069 0.000 0.806 115 E CB -0.034 29.630 29.700 -0.060 0.000 0.750 115 E HN 0.046 nan 8.360 nan 0.000 0.458 116 L N 1.583 122.738 121.223 -0.114 0.000 2.046 116 L HA -0.191 4.271 4.340 0.204 0.000 0.208 116 L C 1.835 178.652 176.870 -0.087 0.000 1.077 116 L CA 1.858 56.628 54.840 -0.116 0.000 0.747 116 L CB -0.333 41.629 42.059 -0.160 0.000 0.896 116 L HN 0.136 nan 8.230 nan 0.000 0.432 117 E N -0.763 119.391 120.200 -0.077 0.000 2.051 117 E HA -0.276 4.197 4.350 0.204 0.000 0.192 117 E C 2.075 178.647 176.600 -0.046 0.000 0.991 117 E CA 1.324 57.690 56.400 -0.056 0.000 0.799 117 E CB -0.178 29.493 29.700 -0.048 0.000 0.748 117 E HN 0.586 nan 8.360 nan 0.000 0.449 118 E N 0.993 121.167 120.200 -0.043 0.000 2.118 118 E HA -0.228 4.245 4.350 0.204 0.000 0.195 118 E C 1.789 178.368 176.600 -0.034 0.000 0.992 118 E CA 1.183 57.562 56.400 -0.034 0.000 0.804 118 E CB 0.149 29.832 29.700 -0.029 0.000 0.741 118 E HN 0.100 nan 8.360 nan 0.000 0.458 119 K N -0.795 119.580 120.400 -0.041 0.000 2.186 119 K HA -0.028 4.415 4.320 0.204 0.000 0.202 119 K C 2.175 178.751 176.600 -0.041 0.000 1.052 119 K CA 1.422 57.686 56.287 -0.039 0.000 0.965 119 K CB 0.224 32.697 32.500 -0.045 0.000 0.746 119 K HN 0.205 nan 8.250 nan 0.000 0.457 120 T N -3.459 111.067 114.554 -0.048 0.000 3.040 120 T HA 0.139 4.612 4.350 0.204 0.000 0.252 120 T C 1.398 176.074 174.700 -0.040 0.000 1.064 120 T CA 0.542 62.613 62.100 -0.047 0.000 1.110 120 T CB 0.432 69.266 68.868 -0.057 0.000 0.921 120 T HN 0.248 nan 8.240 nan 0.000 0.480 121 G N 1.746 110.524 108.800 -0.036 0.000 2.160 121 G HA2 -0.219 3.864 3.960 0.204 0.000 0.244 121 G HA3 -0.219 3.864 3.960 0.204 0.000 0.244 121 G C -0.052 174.830 174.900 -0.031 0.000 1.022 121 G CA -0.076 45.006 45.100 -0.031 0.000 0.741 121 G HN 0.733 nan 8.290 nan 0.000 0.508 122 R N -0.522 119.957 120.500 -0.035 0.000 2.750 122 R HA 0.525 4.988 4.340 0.204 0.000 0.281 122 R C 0.057 176.338 176.300 -0.031 0.000 0.972 122 R CA -0.980 55.100 56.100 -0.032 0.000 0.912 122 R CB 1.635 31.913 30.300 -0.036 0.000 1.187 122 R HN 0.145 nan 8.270 nan 0.000 0.464 123 K N 1.556 121.942 120.400 -0.024 0.000 2.258 123 K HA 0.299 4.741 4.320 0.204 0.000 0.264 123 K C -0.240 176.348 176.600 -0.020 0.000 1.007 123 K CA 0.046 56.321 56.287 -0.021 0.000 0.941 123 K CB 0.681 33.173 32.500 -0.014 0.000 0.966 123 K HN 0.348 nan 8.250 nan 0.000 0.480 124 I N 4.176 124.734 120.570 -0.020 0.000 2.433 124 I HA 0.356 4.649 4.170 0.204 0.000 0.292 124 I C -0.150 175.967 176.117 -0.000 0.000 1.001 124 I CA -0.698 60.593 61.300 -0.015 0.000 1.119 124 I CB 1.197 39.178 38.000 -0.032 0.000 1.289 124 I HN 0.494 nan 8.210 nan 0.000 0.438 125 I N 2.008 122.585 120.570 0.011 0.000 2.846 125 I HA 0.972 5.264 4.170 0.204 0.000 0.307 125 I C 0.672 176.805 176.117 0.026 0.000 1.053 125 I CA -0.406 60.902 61.300 0.013 0.000 1.050 125 I CB 1.955 39.958 38.000 0.005 0.000 1.239 125 I HN 0.742 nan 8.210 nan 0.000 0.439 126 G N 3.664 112.476 108.800 0.021 0.000 4.794 126 G HA2 -0.350 3.733 3.960 0.204 0.000 0.275 126 G HA3 -0.350 3.733 3.960 0.204 0.000 0.275 126 G C 0.356 175.289 174.900 0.055 0.000 1.648 126 G CA 0.573 45.690 45.100 0.028 0.000 1.154 126 G HN 1.545 nan 8.290 nan 0.000 0.680 127 N N 0.590 119.353 118.700 0.106 0.000 2.696 127 N HA -0.144 4.719 4.740 0.204 0.000 0.256 127 N C -0.104 175.455 175.510 0.082 0.000 1.031 127 N CA 2.561 55.692 53.050 0.135 0.000 0.730 127 N CB -1.230 37.323 38.487 0.110 0.000 0.894 127 N HN 1.377 nan 8.380 nan 0.000 0.544 128 K N -2.071 118.383 120.400 0.090 0.000 2.555 128 K HA 0.689 5.132 4.320 0.204 0.000 0.279 128 K C -3.320 173.319 176.600 0.066 0.000 0.986 128 K CA -2.012 54.298 56.287 0.038 0.000 0.880 128 K CB 1.365 33.879 32.500 0.023 0.000 1.474 128 K HN -0.164 nan 8.250 nan 0.000 0.433 129 P HA 0.261 nan 4.420 nan 0.000 0.271 129 P C -1.363 175.974 177.300 0.062 0.000 1.216 129 P CA -0.126 63.003 63.100 0.048 0.000 0.771 129 P CB 1.126 32.828 31.700 0.004 0.000 0.864 130 A N 1.836 124.724 122.820 0.113 0.000 2.599 130 A HA 0.581 5.023 4.320 0.204 0.000 0.294 130 A C -0.263 177.369 177.584 0.079 0.000 1.055 130 A CA -0.506 51.555 52.037 0.039 0.000 0.683 130 A CB 0.619 19.574 19.000 -0.075 0.000 1.278 130 A HN 0.481 nan 8.150 nan 0.000 0.412 131 S N 0.303 116.003 115.700 -0.000 0.000 2.614 131 S HA 0.502 5.094 4.470 0.204 0.000 0.265 131 S C 1.371 175.926 174.600 -0.075 0.000 1.303 131 S CA 0.298 58.505 58.200 0.012 0.000 1.000 131 S CB 1.063 64.255 63.200 -0.012 0.000 0.935 131 S HN 2.111 nan 8.310 nan 0.000 0.551 132 G N 0.822 109.618 108.800 -0.007 0.000 2.442 132 G HA2 -0.163 3.920 3.960 0.204 0.000 0.219 132 G HA3 -0.163 3.920 3.960 0.204 0.000 0.219 132 G C 1.195 175.985 174.900 -0.183 0.000 1.141 132 G CA 1.346 46.392 45.100 -0.090 0.000 0.763 132 G HN 0.768 nan 8.290 nan 0.000 0.554 133 T N 0.912 115.401 114.554 -0.109 0.000 2.732 133 T HA -0.036 4.437 4.350 0.204 0.000 0.261 133 T C 2.182 176.812 174.700 -0.116 0.000 1.040 133 T CA 1.480 63.525 62.100 -0.090 0.000 1.145 133 T CB -0.222 68.620 68.868 -0.043 0.000 0.866 133 T HN 0.474 nan 8.240 nan 0.000 0.427 134 E N 0.529 120.659 120.200 -0.117 0.000 2.058 134 E HA -0.099 4.373 4.350 0.204 0.000 0.194 134 E C 2.118 178.616 176.600 -0.169 0.000 0.997 134 E CA 0.930 57.262 56.400 -0.112 0.000 0.801 134 E CB -0.246 29.399 29.700 -0.091 0.000 0.746 134 E HN 0.279 nan 8.360 nan 0.000 0.450 135 I N 0.720 121.118 120.570 -0.286 0.000 2.353 135 I HA -0.196 4.097 4.170 0.204 0.000 0.248 135 I C 1.895 177.784 176.117 -0.380 0.000 1.119 135 I CA 1.065 62.137 61.300 -0.379 0.000 1.417 135 I CB 0.093 37.678 38.000 -0.692 0.000 1.078 135 I HN 0.069 nan 8.210 nan 0.000 0.421 136 L N -0.346 120.620 121.223 -0.429 0.000 2.072 136 L HA -0.166 4.297 4.340 0.204 0.000 0.205 136 L C 2.050 178.792 176.870 -0.213 0.000 1.079 136 L CA 1.131 55.648 54.840 -0.538 0.000 0.752 136 L CB -0.860 40.801 42.059 -0.663 0.000 0.906 136 L HN 0.219 nan 8.230 nan 0.000 0.436 137 D N -0.102 120.267 120.400 -0.052 0.000 2.144 137 D HA -0.214 4.549 4.640 0.204 0.000 0.199 137 D C 2.010 178.328 176.300 0.030 0.000 0.984 137 D CA 1.183 55.224 54.000 0.069 0.000 0.834 137 D CB 0.133 40.948 40.800 0.026 0.000 0.955 137 D HN 0.412 nan 8.370 nan 0.000 0.465 138 E N 0.007 120.179 120.200 -0.046 0.000 2.046 138 E HA -0.057 4.416 4.350 0.204 0.000 0.190 138 E C 1.658 178.235 176.600 -0.039 0.000 0.982 138 E CA 0.598 56.973 56.400 -0.041 0.000 0.800 138 E CB 0.235 29.895 29.700 -0.067 0.000 0.756 138 E HN 0.205 nan 8.360 nan 0.000 0.449 139 L N -1.146 120.020 121.223 -0.095 0.000 2.966 139 L HA 0.330 4.792 4.340 0.204 0.000 0.262 139 L C 2.009 178.811 176.870 -0.113 0.000 1.165 139 L CA 0.175 54.963 54.840 -0.086 0.000 0.978 139 L CB 0.869 42.870 42.059 -0.097 0.000 1.337 139 L HN 0.148 nan 8.230 nan 0.000 0.563 140 G N 0.053 108.709 108.800 -0.240 0.000 2.442 140 G HA2 -0.302 3.781 3.960 0.204 0.000 0.219 140 G HA3 -0.302 3.781 3.960 0.204 0.000 0.219 140 G C 1.346 176.215 174.900 -0.052 0.000 1.141 140 G CA 0.790 45.611 45.100 -0.466 0.000 0.763 140 G HN 0.367 nan 8.290 nan 0.000 0.554 141 Q N -0.064 119.842 119.800 0.176 0.000 2.046 141 Q HA -0.080 4.382 4.340 0.204 0.000 0.200 141 Q C 2.406 178.480 176.000 0.122 0.000 0.975 141 Q CA 1.475 57.427 55.803 0.250 0.000 0.836 141 Q CB -0.247 28.628 28.738 0.229 0.000 0.896 141 Q HN 0.642 nan 8.270 nan 0.000 0.428 142 E N -0.140 120.104 120.200 0.072 0.000 2.085 142 E HA -0.275 4.198 4.350 0.204 0.000 0.194 142 E C 2.147 178.770 176.600 0.038 0.000 0.994 142 E CA 1.139 57.564 56.400 0.041 0.000 0.801 142 E CB -0.007 29.706 29.700 0.022 0.000 0.743 142 E HN 0.323 nan 8.360 nan 0.000 0.453 143 Q N 0.407 120.235 119.800 0.047 0.000 2.077 143 Q HA -0.219 4.244 4.340 0.204 0.000 0.206 143 Q C 2.179 178.208 176.000 0.047 0.000 0.989 143 Q CA 1.902 57.742 55.803 0.062 0.000 0.853 143 Q CB -0.256 28.560 28.738 0.130 0.000 0.907 143 Q HN 0.422 nan 8.270 nan 0.000 0.418 144 M N -0.001 119.637 119.600 0.064 0.000 2.108 144 M HA -0.188 4.415 4.480 0.204 0.000 0.261 144 M C 1.822 178.112 176.300 -0.016 0.000 1.066 144 M CA 1.701 57.002 55.300 0.001 0.000 1.107 144 M CB -0.166 32.454 32.600 0.032 0.000 1.356 144 M HN 0.186 nan 8.290 nan 0.000 0.406 145 E N -0.974 119.233 120.200 0.012 0.000 2.285 145 E HA -0.092 4.381 4.350 0.204 0.000 0.194 145 E C 1.732 178.329 176.600 -0.005 0.000 0.997 145 E CA 1.551 57.952 56.400 0.002 0.000 0.845 145 E CB 0.083 29.793 29.700 0.016 0.000 0.782 145 E HN 0.607 nan 8.360 nan 0.000 0.491 146 T N -4.478 110.075 114.554 -0.003 0.000 2.959 146 T HA 0.289 4.762 4.350 0.204 0.000 0.254 146 T C 1.577 176.270 174.700 -0.012 0.000 1.003 146 T CA 0.308 62.404 62.100 -0.006 0.000 0.950 146 T CB 0.874 69.742 68.868 -0.000 0.000 1.090 146 T HN 0.182 nan 8.240 nan 0.000 0.503 147 G N 2.070 110.861 108.800 -0.015 0.000 2.155 147 G HA2 -0.283 3.799 3.960 0.204 0.000 0.257 147 G HA3 -0.283 3.799 3.960 0.204 0.000 0.257 147 G C 0.308 175.198 174.900 -0.016 0.000 0.983 147 G CA 0.542 45.628 45.100 -0.023 0.000 0.676 147 G HN 1.336 nan 8.290 nan 0.000 0.528 148 S N -0.762 114.935 115.700 -0.005 0.000 2.624 148 S HA 0.746 5.338 4.470 0.204 0.000 0.263 148 S C 0.303 174.908 174.600 0.008 0.000 1.287 148 S CA -0.674 57.524 58.200 -0.003 0.000 0.990 148 S CB 1.495 64.695 63.200 -0.000 0.000 0.950 148 S HN 0.718 nan 8.310 nan 0.000 0.561 149 L N 1.043 122.269 121.223 0.006 0.000 2.295 149 L HA 0.492 4.955 4.340 0.204 0.000 0.285 149 L C -0.401 176.493 176.870 0.039 0.000 1.035 149 L CA -0.694 54.159 54.840 0.021 0.000 0.806 149 L CB 1.051 43.107 42.059 -0.005 0.000 1.214 149 L HN 0.622 nan 8.230 nan 0.000 0.426 150 I N 3.856 124.472 120.570 0.076 0.000 2.347 150 I HA 0.136 4.429 4.170 0.204 0.000 0.294 150 I C -0.301 175.917 176.117 0.169 0.000 1.090 150 I CA -0.247 61.107 61.300 0.090 0.000 1.314 150 I CB 0.886 38.913 38.000 0.044 0.000 1.423 150 I HN 0.248 nan 8.210 nan 0.000 0.503 151 V N 8.337 128.337 119.914 0.144 0.000 2.370 151 V HA 0.424 4.666 4.120 0.204 0.000 0.279 151 V C -0.424 175.854 176.094 0.305 0.000 1.029 151 V CA -0.440 61.948 62.300 0.147 0.000 0.870 151 V CB 0.862 32.693 31.823 0.012 0.000 0.984 151 V HN 0.640 nan 8.190 nan 0.000 0.451 152 Y N 2.149 122.514 120.300 0.108 0.000 2.677 152 Y HA 0.884 5.556 4.550 0.204 0.000 0.334 152 Y C -0.417 175.608 175.900 0.208 0.000 1.154 152 Y CA -0.901 57.279 58.100 0.133 0.000 1.070 152 Y CB 2.109 40.592 38.460 0.039 0.000 1.294 152 Y HN 0.434 nan 8.280 nan 0.000 0.475 153 T N 0.153 114.810 114.554 0.172 0.000 2.804 153 T HA 0.668 5.141 4.350 0.204 0.000 0.290 153 T C -0.596 174.133 174.700 0.049 0.000 1.099 153 T CA -0.013 62.115 62.100 0.047 0.000 1.011 153 T CB 1.305 70.147 68.868 -0.042 0.000 1.291 153 T HN 1.133 nan 8.240 nan 0.000 0.523 154 S N 0.421 116.114 115.700 -0.012 0.000 2.788 154 S HA 0.738 5.331 4.470 0.204 0.000 0.291 154 S C 1.537 176.073 174.600 -0.107 0.000 1.061 154 S CA -0.001 58.171 58.200 -0.046 0.000 0.923 154 S CB 0.385 63.535 63.200 -0.083 0.000 1.339 154 S HN 0.950 nan 8.310 nan 0.000 0.591 155 A N 0.024 122.713 122.820 -0.218 0.000 2.119 155 A HA 0.218 4.660 4.320 0.204 0.000 0.216 155 A C 0.548 177.918 177.584 -0.356 0.000 1.152 155 A CA 0.636 52.491 52.037 -0.303 0.000 0.708 155 A CB -0.727 17.990 19.000 -0.471 0.000 0.805 155 A HN 0.690 nan 8.150 nan 0.000 0.460 156 D N -1.106 119.100 120.400 -0.323 0.000 2.529 156 D HA 0.257 5.019 4.640 0.204 0.000 0.273 156 D C -0.160 176.084 176.300 -0.094 0.000 1.197 156 D CA -0.188 53.676 54.000 -0.226 0.000 1.070 156 D CB 1.144 41.840 40.800 -0.174 0.000 1.134 156 D HN -0.023 nan 8.370 nan 0.000 0.590 157 S N 0.673 116.334 115.700 -0.064 0.000 3.919 157 S HA 0.369 4.962 4.470 0.204 0.000 0.245 157 S C -0.432 174.228 174.600 0.101 0.000 1.344 157 S CA -0.576 57.661 58.200 0.062 0.000 0.896 157 S CB -1.264 61.968 63.200 0.054 0.000 1.557 157 S HN 0.290 nan 8.310 nan 0.000 0.468 158 V N 2.756 122.756 119.914 0.144 0.000 3.007 158 V HA 0.743 4.986 4.120 0.204 0.000 0.311 158 V C -0.940 175.282 176.094 0.215 0.000 1.120 158 V CA -1.186 61.179 62.300 0.109 0.000 0.980 158 V CB 1.936 33.755 31.823 -0.006 0.000 1.033 158 V HN 0.488 nan 8.190 nan 0.000 0.429 159 L N 2.846 124.125 121.223 0.092 0.000 2.343 159 L HA 0.641 5.103 4.340 0.204 0.000 0.278 159 L C -0.485 176.302 176.870 -0.139 0.000 0.996 159 L CA -0.188 54.637 54.840 -0.024 0.000 0.831 159 L CB 1.615 43.451 42.059 -0.372 0.000 1.232 159 L HN 0.908 nan 8.230 nan 0.000 0.413 160 Q N 6.152 125.802 119.800 -0.251 0.000 2.316 160 Q HA 0.569 5.031 4.340 0.204 0.000 0.264 160 Q C -1.182 174.666 176.000 -0.253 0.000 0.987 160 Q CA -0.546 55.019 55.803 -0.397 0.000 0.852 160 Q CB 3.005 31.162 28.738 -0.968 0.000 1.287 160 Q HN 0.599 nan 8.270 nan 0.000 0.448 161 I N 1.869 122.396 120.570 -0.072 0.000 2.411 161 I HA 0.527 4.819 4.170 0.204 0.000 0.284 161 I C -0.546 175.654 176.117 0.137 0.000 1.012 161 I CA -0.748 60.574 61.300 0.037 0.000 1.119 161 I CB 1.546 39.541 38.000 -0.008 0.000 1.261 161 I HN 0.559 nan 8.210 nan 0.000 0.448 162 A N 5.402 128.363 122.820 0.234 0.000 2.317 162 A HA 0.955 5.398 4.320 0.204 0.000 0.327 162 A C -0.403 177.362 177.584 0.301 0.000 1.178 162 A CA -0.390 51.824 52.037 0.294 0.000 0.817 162 A CB 1.272 20.433 19.000 0.267 0.000 1.189 162 A HN 0.833 nan 8.150 nan 0.000 0.489 163 A N 1.537 124.533 122.820 0.293 0.000 2.547 163 A HA 0.586 5.028 4.320 0.204 0.000 0.297 163 A C -0.822 176.512 177.584 -0.417 0.000 1.056 163 A CA -0.588 51.492 52.037 0.071 0.000 0.688 163 A CB 0.424 19.414 19.000 -0.016 0.000 1.282 163 A HN 1.123 nan 8.150 nan 0.000 0.400 164 H N 0.990 119.529 119.070 -0.884 0.000 2.886 164 H HA 0.180 4.859 4.556 0.205 0.000 0.329 164 H C 1.043 176.063 175.328 -0.513 0.000 1.044 164 H CA 0.569 55.939 56.048 -1.131 0.000 1.456 164 H CB 0.815 30.083 29.762 -0.825 0.000 1.464 164 H HN 0.777 nan 8.280 nan 0.000 0.573 165 E N 3.285 123.299 120.200 -0.311 0.000 2.333 165 E HA -0.172 4.301 4.350 0.204 0.000 0.198 165 E C 0.714 177.319 176.600 0.008 0.000 1.007 165 E CA 0.983 57.305 56.400 -0.129 0.000 0.845 165 E CB 0.229 29.842 29.700 -0.146 0.000 0.766 165 E HN 0.768 nan 8.360 nan 0.000 0.507 166 E N -0.177 120.149 120.200 0.210 0.000 2.481 166 E HA 0.023 4.495 4.350 0.204 0.000 0.198 166 E C 1.438 177.985 176.600 -0.089 0.000 1.027 166 E CA 0.047 56.463 56.400 0.028 0.000 0.900 166 E CB 0.937 30.640 29.700 0.005 0.000 0.993 166 E HN 0.061 nan 8.360 nan 0.000 0.482 167 V N 0.274 120.128 119.914 -0.101 0.000 2.911 167 V HA 0.050 4.292 4.120 0.204 0.000 0.237 167 V C 0.653 176.695 176.094 -0.087 0.000 1.156 167 V CA 0.449 62.680 62.300 -0.115 0.000 1.180 167 V CB 1.203 32.944 31.823 -0.137 0.000 0.932 167 V HN -0.098 nan 8.190 nan 0.000 0.483 168 V N 3.041 122.899 119.914 -0.094 0.000 2.334 168 V HA 0.408 4.651 4.120 0.204 0.000 0.281 168 V C -2.547 173.471 176.094 -0.126 0.000 1.016 168 V CA -1.887 60.353 62.300 -0.101 0.000 0.832 168 V CB 1.228 32.992 31.823 -0.098 0.000 0.999 168 V HN 0.316 nan 8.190 nan 0.000 0.439 169 P HA 0.171 nan 4.420 nan 0.000 0.268 169 P C 1.222 178.386 177.300 -0.228 0.000 1.205 169 P CA -0.051 62.966 63.100 -0.139 0.000 0.771 169 P CB 0.804 32.442 31.700 -0.103 0.000 0.858 170 L N 1.357 122.404 121.223 -0.293 0.000 2.021 170 L HA -0.276 4.187 4.340 0.204 0.000 0.215 170 L C 1.673 178.089 176.870 -0.755 0.000 1.074 170 L CA 1.825 56.314 54.840 -0.586 0.000 0.760 170 L CB -0.636 41.123 42.059 -0.501 0.000 0.889 170 L HN 0.424 nan 8.230 nan 0.000 0.433 171 D N -0.669 119.523 120.400 -0.347 0.000 2.178 171 D HA -0.154 4.609 4.640 0.204 0.000 0.201 171 D C 2.222 178.456 176.300 -0.110 0.000 0.980 171 D CA 0.870 54.790 54.000 -0.133 0.000 0.842 171 D CB -0.010 40.782 40.800 -0.013 0.000 0.948 171 D HN 0.335 nan 8.370 nan 0.000 0.472 172 E N 0.269 120.380 120.200 -0.149 0.000 2.072 172 E HA -0.098 4.375 4.350 0.204 0.000 0.190 172 E C 2.213 178.739 176.600 -0.124 0.000 0.982 172 E CA 0.084 56.420 56.400 -0.107 0.000 0.803 172 E CB -0.379 29.264 29.700 -0.095 0.000 0.755 172 E HN 0.231 nan 8.360 nan 0.000 0.453 173 L N 0.535 121.632 121.223 -0.209 0.000 2.012 173 L HA -0.197 4.265 4.340 0.204 0.000 0.210 173 L C 2.218 179.048 176.870 -0.066 0.000 1.073 173 L CA 1.689 56.423 54.840 -0.177 0.000 0.748 173 L CB -0.776 41.132 42.059 -0.253 0.000 0.891 173 L HN 0.146 nan 8.230 nan 0.000 0.431 174 Y N -0.382 119.891 120.300 -0.044 0.000 2.181 174 Y HA -0.251 4.422 4.550 0.205 0.000 0.288 174 Y C 2.550 178.388 175.900 -0.102 0.000 1.146 174 Y CA 1.067 59.162 58.100 -0.007 0.000 1.164 174 Y CB -0.305 38.192 38.460 0.061 0.000 0.982 174 Y HN 0.159 nan 8.280 nan 0.000 0.515 175 K N 0.435 120.879 120.400 0.072 0.000 2.063 175 K HA -0.192 4.251 4.320 0.204 0.000 0.208 175 K C 1.898 178.453 176.600 -0.074 0.000 1.048 175 K CA 1.679 57.961 56.287 -0.008 0.000 0.928 175 K CB -0.353 32.144 32.500 -0.005 0.000 0.713 175 K HN 0.348 nan 8.250 nan 0.000 0.442 176 I N 0.761 121.286 120.570 -0.076 0.000 2.226 176 I HA -0.347 3.945 4.170 0.204 0.000 0.245 176 I C 2.411 178.438 176.117 -0.150 0.000 1.100 176 I CA 0.995 62.236 61.300 -0.098 0.000 1.374 176 I CB -0.282 37.669 38.000 -0.081 0.000 1.057 176 I HN 0.236 nan 8.210 nan 0.000 0.413 177 C N 0.569 119.753 119.300 -0.194 0.000 2.435 177 C HA -0.109 4.474 4.460 0.204 0.000 0.279 177 C C 2.676 177.349 174.990 -0.528 0.000 1.321 177 C CA 0.662 59.479 59.018 -0.335 0.000 1.752 177 C CB -0.933 26.605 27.740 -0.336 0.000 1.959 177 C HN 0.418 nan 8.230 nan 0.000 0.500 178 K N 0.641 120.731 120.400 -0.516 0.000 2.097 178 K HA -0.019 4.424 4.320 0.204 0.000 0.205 178 K C 1.717 178.208 176.600 -0.183 0.000 1.050 178 K CA 1.122 57.189 56.287 -0.367 0.000 0.938 178 K CB -0.164 32.208 32.500 -0.213 0.000 0.718 178 K HN 0.494 nan 8.250 nan 0.000 0.442 179 I N 1.107 121.587 120.570 -0.150 0.000 2.142 179 I HA -0.287 4.006 4.170 0.204 0.000 0.240 179 I C 2.512 178.563 176.117 -0.109 0.000 1.078 179 I CA 1.173 62.411 61.300 -0.102 0.000 1.343 179 I CB -0.399 37.548 38.000 -0.089 0.000 1.046 179 I HN 0.133 nan 8.210 nan 0.000 0.405 180 A N 0.704 123.437 122.820 -0.146 0.000 1.948 180 A HA -0.299 4.144 4.320 0.204 0.000 0.220 180 A C 2.312 179.829 177.584 -0.112 0.000 1.177 180 A CA 2.216 54.158 52.037 -0.158 0.000 0.636 180 A CB -0.619 18.264 19.000 -0.195 0.000 0.815 180 A HN 0.328 nan 8.150 nan 0.000 0.449 181 R N 0.298 120.735 120.500 -0.104 0.000 2.096 181 R HA -0.112 4.351 4.340 0.204 0.000 0.235 181 R C 1.862 178.176 176.300 0.024 0.000 1.127 181 R CA 2.086 58.175 56.100 -0.018 0.000 0.968 181 R CB -0.503 29.791 30.300 -0.010 0.000 0.861 181 R HN 0.711 nan 8.270 nan 0.000 0.440 182 E N -0.113 120.085 120.200 -0.003 0.000 2.047 182 E HA -0.131 4.341 4.350 0.204 0.000 0.191 182 E C 1.955 178.575 176.600 0.034 0.000 0.987 182 E CA 1.408 57.821 56.400 0.022 0.000 0.799 182 E CB -0.154 29.548 29.700 0.004 0.000 0.752 182 E HN 0.297 nan 8.360 nan 0.000 0.449 183 L N 0.913 122.140 121.223 0.007 0.000 2.191 183 L HA -0.112 4.351 4.340 0.204 0.000 0.212 183 L C 2.426 179.351 176.870 0.090 0.000 1.103 183 L CA 1.377 56.232 54.840 0.025 0.000 0.769 183 L CB -0.574 41.458 42.059 -0.045 0.000 0.908 183 L HN 0.285 nan 8.230 nan 0.000 0.438 184 T N -2.893 111.705 114.554 0.072 0.000 3.107 184 T HA 0.067 4.539 4.350 0.204 0.000 0.249 184 T C 0.820 175.628 174.700 0.180 0.000 1.096 184 T CA -0.222 61.964 62.100 0.144 0.000 1.012 184 T CB -0.045 68.875 68.868 0.087 0.000 0.977 184 T HN 0.021 nan 8.240 nan 0.000 0.527 185 L N 2.862 124.172 121.223 0.145 0.000 2.533 185 L HA 0.438 4.901 4.340 0.204 0.000 0.239 185 L C -0.743 176.181 176.870 0.090 0.000 1.376 185 L CA -0.008 54.915 54.840 0.138 0.000 1.240 185 L CB -0.946 41.187 42.059 0.124 0.000 1.487 185 L HN 0.181 nan 8.230 nan 0.000 0.419 186 D N 0.050 120.504 120.400 0.090 0.000 2.977 186 D HA 0.060 4.823 4.640 0.204 0.000 0.220 186 D C 0.668 176.952 176.300 -0.026 0.000 1.267 186 D CA -0.058 53.957 54.000 0.025 0.000 0.884 186 D CB 1.485 42.335 40.800 0.085 0.000 1.667 186 D HN 0.525 nan 8.370 nan 0.000 0.536 187 E N 2.542 122.689 120.200 -0.089 0.000 2.204 187 E HA -0.142 4.330 4.350 0.204 0.000 0.194 187 E C 0.927 177.450 176.600 -0.128 0.000 0.989 187 E CA 0.769 57.109 56.400 -0.100 0.000 0.824 187 E CB 0.108 29.745 29.700 -0.106 0.000 0.756 187 E HN 0.328 nan 8.360 nan 0.000 0.477 188 K N 0.006 120.243 120.400 -0.272 0.000 2.103 188 K HA -0.142 4.301 4.320 0.204 0.000 0.207 188 K C 0.283 176.753 176.600 -0.216 0.000 1.048 188 K CA 1.426 57.465 56.287 -0.415 0.000 0.930 188 K CB -0.106 31.858 32.500 -0.893 0.000 0.716 188 K HN 0.316 nan 8.250 nan 0.000 0.444 189 Y N -0.621 119.804 120.300 0.208 0.000 2.672 189 Y HA 0.328 5.001 4.550 0.204 0.000 0.272 189 Y C -0.228 175.888 175.900 0.360 0.000 1.055 189 Y CA -0.802 57.510 58.100 0.352 0.000 1.151 189 Y CB -0.162 38.392 38.460 0.156 0.000 1.190 189 Y HN -0.083 nan 8.280 nan 0.000 0.574 190 M N 1.797 121.617 119.600 0.367 0.000 2.266 190 M HA 0.312 4.914 4.480 0.204 0.000 0.340 190 M C -1.001 175.574 176.300 0.459 0.000 1.486 190 M CA 0.010 55.479 55.300 0.281 0.000 1.209 190 M CB 0.125 32.736 32.600 0.018 0.000 1.714 190 M HN 0.059 nan 8.290 nan 0.000 0.459 191 V N 5.434 125.636 119.914 0.480 0.000 2.439 191 V HA 0.338 4.580 4.120 0.204 0.000 0.282 191 V C 1.184 177.542 176.094 0.441 0.000 1.039 191 V CA 0.214 62.796 62.300 0.471 0.000 0.913 191 V CB 1.566 33.575 31.823 0.310 0.000 0.983 191 V HN 1.042 nan 8.190 nan 0.000 0.460 192 G N 4.805 113.739 108.800 0.223 0.000 2.422 192 G HA2 -0.111 3.972 3.960 0.204 0.000 0.218 192 G HA3 -0.111 3.972 3.960 0.204 0.000 0.218 192 G C 0.727 175.583 174.900 -0.073 0.000 1.146 192 G CA 0.437 45.391 45.100 -0.243 0.000 0.769 192 G HN 0.553 nan 8.290 nan 0.000 0.547 193 R N -0.880 119.629 120.500 0.017 0.000 2.515 193 R HA 0.429 4.892 4.340 0.204 0.000 0.278 193 R C -1.813 174.525 176.300 0.062 0.000 1.107 193 R CA -0.538 55.579 56.100 0.028 0.000 0.945 193 R CB 1.908 32.184 30.300 -0.039 0.000 1.219 193 R HN -0.044 nan 8.270 nan 0.000 0.434 194 V N 6.187 126.167 119.914 0.111 0.000 2.465 194 V HA 0.458 4.700 4.120 0.204 0.000 0.279 194 V C 0.157 176.359 176.094 0.181 0.000 1.045 194 V CA -0.337 62.026 62.300 0.104 0.000 0.938 194 V CB 1.439 33.312 31.823 0.083 0.000 0.986 194 V HN 0.594 nan 8.190 nan 0.000 0.467 195 I N 3.775 124.402 120.570 0.094 0.000 2.447 195 I HA 0.587 4.880 4.170 0.204 0.000 0.287 195 I C 0.343 176.540 176.117 0.133 0.000 1.023 195 I CA -0.700 60.663 61.300 0.106 0.000 1.083 195 I CB 1.828 39.832 38.000 0.007 0.000 1.245 195 I HN 0.637 nan 8.210 nan 0.000 0.434 196 A N 6.904 129.879 122.820 0.258 0.000 2.404 196 A HA 0.480 4.923 4.320 0.204 0.000 0.273 196 A C 0.188 177.884 177.584 0.186 0.000 1.144 196 A CA -0.325 51.864 52.037 0.253 0.000 0.806 196 A CB 0.093 19.355 19.000 0.438 0.000 1.080 196 A HN 0.646 nan 8.150 nan 0.000 0.509 197 R N 3.505 124.102 120.500 0.161 0.000 3.057 197 R HA 0.264 4.726 4.340 0.204 0.000 0.291 197 R C -2.911 173.516 176.300 0.213 0.000 1.394 197 R CA -1.798 54.411 56.100 0.182 0.000 1.630 197 R CB 0.576 31.011 30.300 0.225 0.000 1.268 197 R HN 0.547 nan 8.270 nan 0.000 0.621 198 P HA 0.126 nan 4.420 nan 0.000 0.272 198 P C -0.507 176.884 177.300 0.152 0.000 1.223 198 P CA 0.027 63.172 63.100 0.074 0.000 0.784 198 P CB 0.512 32.195 31.700 -0.028 0.000 0.923 199 F N 0.280 120.149 119.950 -0.135 0.000 2.643 199 F HA 0.727 5.377 4.527 0.204 0.000 0.314 199 F C -0.951 174.610 175.800 -0.398 0.000 1.096 199 F CA -1.319 56.573 58.000 -0.181 0.000 0.953 199 F CB 1.044 39.949 39.000 -0.158 0.000 1.345 199 F HN 0.311 nan 8.300 nan 0.000 0.468 200 V N -1.075 118.714 119.914 -0.207 0.000 3.145 200 V HA 1.095 5.338 4.120 0.204 0.000 0.311 200 V C 0.113 176.272 176.094 0.108 0.000 1.238 200 V CA -0.543 61.500 62.300 -0.429 0.000 1.066 200 V CB 0.680 32.415 31.823 -0.148 0.000 1.144 200 V HN 2.293 nan 8.190 nan 0.000 0.465 201 G N 0.302 109.246 108.800 0.240 0.000 2.500 201 G HA2 0.271 4.354 3.960 0.204 0.000 0.209 201 G HA3 0.271 4.354 3.960 0.204 0.000 0.209 201 G C -0.858 174.235 174.900 0.321 0.000 1.283 201 G CA 0.036 45.291 45.100 0.259 0.000 0.960 201 G HN 1.753 nan 8.290 nan 0.000 0.528 202 E N -0.831 119.277 120.200 -0.153 0.000 2.433 202 E HA 0.664 5.136 4.350 0.204 0.000 0.273 202 E C -3.111 172.924 176.600 -0.943 0.000 0.950 202 E CA -2.123 54.111 56.400 -0.277 0.000 0.796 202 E CB 1.203 30.843 29.700 -0.101 0.000 1.330 202 E HN 0.307 nan 8.360 nan 0.000 0.455 203 P HA 0.020 nan 4.420 nan 0.000 0.259 203 P C 0.734 177.803 177.300 -0.386 0.000 1.163 203 P CA 2.427 65.275 63.100 -0.421 0.000 0.760 203 P CB 0.032 31.706 31.700 -0.044 0.000 0.762 204 G N 2.756 111.361 108.800 -0.325 0.000 2.179 204 G HA2 -0.297 3.786 3.960 0.204 0.000 0.260 204 G HA3 -0.297 3.786 3.960 0.204 0.000 0.260 204 G C 0.381 175.157 174.900 -0.208 0.000 0.977 204 G CA 0.245 45.237 45.100 -0.180 0.000 0.641 204 G HN 0.703 nan 8.290 nan 0.000 0.533 205 N N -0.659 117.810 118.700 -0.385 0.000 2.639 205 N HA 0.354 5.216 4.740 0.204 0.000 0.265 205 N C -0.649 174.716 175.510 -0.241 0.000 1.689 205 N CA -0.457 52.447 53.050 -0.242 0.000 0.813 205 N CB 0.150 38.534 38.487 -0.173 0.000 1.353 205 N HN 0.129 nan 8.380 nan 0.000 0.510 206 F N 0.914 120.889 119.950 0.041 0.000 2.394 206 F HA 0.323 4.972 4.527 0.204 0.000 0.340 206 F C 1.073 176.894 175.800 0.035 0.000 1.105 206 F CA -0.381 57.662 58.000 0.072 0.000 1.124 206 F CB 1.922 40.928 39.000 0.009 0.000 1.145 206 F HN -0.048 nan 8.300 nan 0.000 0.505 207 T N 3.890 118.617 114.554 0.289 0.000 2.879 207 T HA 0.425 4.898 4.350 0.204 0.000 0.290 207 T C -0.455 174.348 174.700 0.172 0.000 0.993 207 T CA -0.907 61.290 62.100 0.163 0.000 0.975 207 T CB 0.706 69.634 68.868 0.099 0.000 0.981 207 T HN 0.604 nan 8.240 nan 0.000 0.439 208 R N 2.980 123.555 120.500 0.125 0.000 2.489 208 R HA 0.375 4.838 4.340 0.204 0.000 0.287 208 R C 0.909 177.266 176.300 0.096 0.000 1.053 208 R CA -0.187 55.991 56.100 0.129 0.000 1.036 208 R CB 0.597 30.953 30.300 0.094 0.000 0.966 208 R HN 0.847 nan 8.270 nan 0.000 0.432 209 T N -0.258 114.350 114.554 0.090 0.000 2.902 209 T HA 0.273 4.745 4.350 0.204 0.000 0.280 209 T C -1.734 173.007 174.700 0.069 0.000 0.992 209 T CA -1.872 60.265 62.100 0.062 0.000 1.015 209 T CB 1.421 70.311 68.868 0.036 0.000 1.044 209 T HN 0.305 nan 8.240 nan 0.000 0.520 210 P HA 0.099 nan 4.420 nan 0.000 0.239 210 P C 0.259 177.619 177.300 0.100 0.000 1.184 210 P CA 0.444 63.583 63.100 0.066 0.000 0.760 210 P CB -0.441 31.289 31.700 0.050 0.000 0.884 211 N N -0.403 118.367 118.700 0.116 0.000 2.362 211 N HA 0.000 4.863 4.740 0.204 0.000 0.204 211 N C 0.663 176.324 175.510 0.253 0.000 1.166 211 N CA -0.342 52.815 53.050 0.179 0.000 0.831 211 N CB -0.181 38.382 38.487 0.128 0.000 1.008 211 N HN 0.099 nan 8.380 nan 0.000 0.472 212 R N 1.609 122.231 120.500 0.204 0.000 2.537 212 R HA -0.016 4.447 4.340 0.204 0.000 0.281 212 R C -0.884 175.592 176.300 0.293 0.000 0.988 212 R CA 0.673 56.898 56.100 0.208 0.000 1.077 212 R CB 0.146 30.515 30.300 0.115 0.000 0.932 212 R HN 0.334 nan 8.270 nan 0.000 0.409 213 H N 2.279 121.349 119.070 0.000 0.000 2.637 213 H HA 0.239 4.918 4.556 0.205 0.000 0.363 213 H C -1.031 174.108 175.328 -0.315 0.000 1.131 213 H CA -1.135 54.760 56.048 -0.255 0.000 1.183 213 H CB 2.116 31.588 29.762 -0.484 0.000 1.637 213 H HN 0.611 nan 8.280 nan 0.000 0.531 214 D N 1.355 121.501 120.400 -0.423 0.000 2.252 214 D HA 0.235 4.997 4.640 0.204 0.000 0.245 214 D C -1.062 174.815 176.300 -0.704 0.000 1.009 214 D CA -0.230 53.553 54.000 -0.361 0.000 0.870 214 D CB 1.446 42.122 40.800 -0.206 0.000 1.251 214 D HN 0.352 nan 8.370 nan 0.000 0.460 215 Y N 0.404 120.702 120.300 -0.003 0.000 2.426 215 Y HA 0.598 5.271 4.550 0.206 0.000 0.325 215 Y C 0.200 176.113 175.900 0.021 0.000 0.989 215 Y CA -1.020 57.086 58.100 0.010 0.000 1.284 215 Y CB 1.260 39.733 38.460 0.023 0.000 1.104 215 Y HN 0.371 nan 8.280 nan 0.000 0.481 216 A N 3.336 126.211 122.820 0.092 0.000 2.269 216 A HA 0.866 5.308 4.320 0.204 0.000 0.327 216 A C -0.799 176.880 177.584 0.158 0.000 1.112 216 A CA -0.790 51.300 52.037 0.088 0.000 0.865 216 A CB 0.940 19.956 19.000 0.027 0.000 1.227 216 A HN 0.738 nan 8.150 nan 0.000 0.498 217 L N 0.997 122.350 121.223 0.217 0.000 2.343 217 L HA 0.336 4.799 4.340 0.204 0.000 0.275 217 L C 0.329 177.355 176.870 0.260 0.000 1.056 217 L CA -0.654 54.371 54.840 0.307 0.000 0.804 217 L CB 1.313 43.679 42.059 0.512 0.000 1.203 217 L HN 0.699 nan 8.230 nan 0.000 0.440 218 K N 2.370 122.864 120.400 0.157 0.000 2.258 218 K HA 0.242 4.684 4.320 0.204 0.000 0.264 218 K C -2.274 174.106 176.600 -0.366 0.000 1.007 218 K CA -1.567 54.713 56.287 -0.013 0.000 0.941 218 K CB 0.251 32.758 32.500 0.011 0.000 0.966 218 K HN 0.253 nan 8.250 nan 0.000 0.480 219 P HA -0.067 nan 4.420 nan 0.000 0.268 219 P C -0.488 176.376 177.300 -0.727 0.000 1.208 219 P CA 0.133 62.102 63.100 -1.884 0.000 0.777 219 P CB 0.222 31.117 31.700 -1.341 0.000 0.875 220 F N 1.955 121.577 119.950 -0.547 0.000 2.666 220 F HA 0.492 5.143 4.527 0.208 0.000 0.362 220 F C 1.466 177.243 175.800 -0.038 0.000 1.190 220 F CA -0.058 57.879 58.000 -0.106 0.000 1.328 220 F CB -1.256 37.798 39.000 0.089 0.000 1.682 220 F HN 0.411 nan 8.300 nan 0.000 0.623 221 G N 0.547 109.401 108.800 0.088 0.000 2.333 221 G HA2 0.093 4.175 3.960 0.204 0.000 0.330 221 G HA3 0.093 4.175 3.960 0.204 0.000 0.330 221 G C -1.127 173.785 174.900 0.020 0.000 1.465 221 G CA -1.438 43.715 45.100 0.089 0.000 0.996 221 G HN 0.151 nan 8.290 nan 0.000 0.655 222 R N 0.493 121.014 120.500 0.036 0.000 2.389 222 R HA 0.506 4.969 4.340 0.204 0.000 0.295 222 R C 0.989 177.308 176.300 0.030 0.000 1.075 222 R CA 0.280 56.389 56.100 0.015 0.000 1.005 222 R CB 0.836 31.148 30.300 0.020 0.000 0.987 222 R HN 0.773 nan 8.270 nan 0.000 0.452 223 T N -2.015 112.543 114.554 0.006 0.000 2.897 223 T HA 0.145 4.618 4.350 0.204 0.000 0.278 223 T C 1.512 176.218 174.700 0.009 0.000 0.981 223 T CA -0.981 61.133 62.100 0.024 0.000 0.973 223 T CB 1.104 69.964 68.868 -0.013 0.000 1.092 223 T HN 0.183 nan 8.240 nan 0.000 0.543 224 V N 0.784 120.708 119.914 0.018 0.000 2.392 224 V HA -0.196 4.047 4.120 0.204 0.000 0.249 224 V C 2.734 178.806 176.094 -0.037 0.000 1.059 224 V CA 2.086 64.386 62.300 -0.001 0.000 1.051 224 V CB -1.074 30.752 31.823 0.005 0.000 0.658 224 V HN 0.806 nan 8.190 nan 0.000 0.455 225 M N -0.036 119.518 119.600 -0.078 0.000 2.080 225 M HA -0.223 4.379 4.480 0.204 0.000 0.260 225 M C 2.017 178.278 176.300 -0.064 0.000 1.068 225 M CA 2.346 57.586 55.300 -0.100 0.000 1.109 225 M CB -0.788 31.700 32.600 -0.188 0.000 1.342 225 M HN 0.401 nan 8.290 nan 0.000 0.405 226 N N -0.097 118.571 118.700 -0.053 0.000 2.061 226 N HA -0.193 4.670 4.740 0.204 0.000 0.193 226 N C 1.649 177.155 175.510 -0.007 0.000 1.030 226 N CA 1.466 54.500 53.050 -0.027 0.000 0.856 226 N CB -0.082 38.394 38.487 -0.018 0.000 1.023 226 N HN 0.300 nan 8.380 nan 0.000 0.424 227 E N 0.781 120.982 120.200 0.001 0.000 2.072 227 E HA -0.113 4.360 4.350 0.204 0.000 0.191 227 E C 2.214 178.844 176.600 0.050 0.000 0.985 227 E CA 0.621 57.036 56.400 0.024 0.000 0.801 227 E CB -0.398 29.318 29.700 0.027 0.000 0.750 227 E HN 0.439 nan 8.360 nan 0.000 0.452 228 L N 0.926 122.163 121.223 0.024 0.000 1.989 228 L HA -0.213 4.249 4.340 0.204 0.000 0.211 228 L C 2.760 179.685 176.870 0.092 0.000 1.071 228 L CA 1.615 56.485 54.840 0.051 0.000 0.749 228 L CB -0.516 41.478 42.059 -0.107 0.000 0.890 228 L HN 0.108 nan 8.230 nan 0.000 0.431 229 K N 0.038 120.449 120.400 0.019 0.000 2.063 229 K HA -0.225 4.217 4.320 0.204 0.000 0.208 229 K C 1.601 178.203 176.600 0.003 0.000 1.048 229 K CA 1.955 58.244 56.287 0.003 0.000 0.928 229 K CB -0.032 32.458 32.500 -0.017 0.000 0.713 229 K HN 0.230 nan 8.250 nan 0.000 0.442 230 D N 0.011 120.417 120.400 0.011 0.000 2.264 230 D HA -0.044 4.719 4.640 0.204 0.000 0.208 230 D C 0.887 177.188 176.300 0.002 0.000 0.966 230 D CA 0.818 54.821 54.000 0.004 0.000 0.864 230 D CB 0.177 40.982 40.800 0.009 0.000 0.933 230 D HN 0.071 nan 8.370 nan 0.000 0.499 231 S N 0.291 116.007 115.700 0.027 0.000 2.622 231 S HA 0.027 4.619 4.470 0.204 0.000 0.236 231 S C 0.049 174.544 174.600 -0.175 0.000 0.956 231 S CA -0.236 57.958 58.200 -0.011 0.000 0.971 231 S CB 0.372 63.644 63.200 0.119 0.000 0.782 231 S HN 0.080 nan 8.310 nan 0.000 0.468 232 D N 0.158 120.482 120.400 -0.126 0.000 3.041 232 D HA -0.195 4.568 4.640 0.204 0.000 0.220 232 D C -0.665 175.483 176.300 -0.254 0.000 1.157 232 D CA 0.741 54.637 54.000 -0.174 0.000 0.876 232 D CB -1.680 39.009 40.800 -0.184 0.000 1.107 232 D HN 0.529 nan 8.370 nan 0.000 0.422 233 Y N 0.667 120.907 120.300 -0.100 0.000 2.300 233 Y HA 0.305 4.978 4.550 0.205 0.000 0.328 233 Y C 1.381 177.204 175.900 -0.128 0.000 1.270 233 Y CA -0.472 57.533 58.100 -0.158 0.000 1.352 233 Y CB 0.640 38.912 38.460 -0.314 0.000 1.286 233 Y HN -0.102 nan 8.280 nan 0.000 0.536 234 D N 1.472 121.925 120.400 0.089 0.000 2.350 234 D HA 0.257 5.019 4.640 0.204 0.000 0.249 234 D C -1.020 175.243 176.300 -0.062 0.000 1.119 234 D CA 0.227 54.239 54.000 0.020 0.000 0.886 234 D CB 1.605 42.462 40.800 0.095 0.000 1.195 234 D HN 0.117 nan 8.370 nan 0.000 0.437 235 V N 3.982 123.839 119.914 -0.093 0.000 2.419 235 V HA 0.310 4.553 4.120 0.204 0.000 0.287 235 V C 0.079 176.101 176.094 -0.120 0.000 1.017 235 V CA -0.667 61.571 62.300 -0.104 0.000 0.844 235 V CB 1.313 33.096 31.823 -0.066 0.000 1.011 235 V HN 0.358 nan 8.190 nan 0.000 0.429 236 I N 4.346 124.807 120.570 -0.181 0.000 2.328 236 I HA 0.673 4.966 4.170 0.204 0.000 0.287 236 I C 0.597 176.676 176.117 -0.064 0.000 1.012 236 I CA -0.349 60.842 61.300 -0.181 0.000 1.195 236 I CB 1.640 39.430 38.000 -0.351 0.000 1.350 236 I HN 0.650 nan 8.210 nan 0.000 0.464 237 A N 8.122 130.920 122.820 -0.036 0.000 2.301 237 A HA 0.799 5.241 4.320 0.204 0.000 0.298 237 A C -0.404 177.164 177.584 -0.026 0.000 1.185 237 A CA -0.304 51.723 52.037 -0.017 0.000 0.830 237 A CB 0.292 19.273 19.000 -0.033 0.000 1.112 237 A HN 0.695 nan 8.150 nan 0.000 0.508 238 I N 2.416 122.979 120.570 -0.012 0.000 2.465 238 I HA 0.605 4.897 4.170 0.204 0.000 0.291 238 I C 0.952 177.051 176.117 -0.030 0.000 1.014 238 I CA 0.216 61.514 61.300 -0.003 0.000 1.093 238 I CB 1.697 39.726 38.000 0.049 0.000 1.267 238 I HN 1.106 nan 8.210 nan 0.000 0.431 239 G N 5.593 114.370 108.800 -0.038 0.000 2.509 239 G HA2 -0.307 3.776 3.960 0.204 0.000 0.259 239 G HA3 -0.307 3.776 3.960 0.204 0.000 0.259 239 G C 0.476 175.323 174.900 -0.089 0.000 1.169 239 G CA 0.398 45.464 45.100 -0.057 0.000 0.953 239 G HN 0.894 nan 8.290 nan 0.000 0.563 240 K N 0.605 120.935 120.400 -0.117 0.000 2.487 240 K HA 0.336 4.779 4.320 0.204 0.000 0.192 240 K C 2.085 178.558 176.600 -0.212 0.000 1.027 240 K CA 0.695 56.890 56.287 -0.153 0.000 1.054 240 K CB 0.065 32.469 32.500 -0.159 0.000 0.824 240 K HN 0.388 nan 8.250 nan 0.000 0.510 241 I N 1.879 122.318 120.570 -0.219 0.000 2.118 241 I HA -0.296 3.997 4.170 0.204 0.000 0.241 241 I C 2.488 178.563 176.117 -0.071 0.000 1.070 241 I CA 1.424 62.569 61.300 -0.259 0.000 1.327 241 I CB -1.355 36.415 38.000 -0.382 0.000 1.034 241 I HN 0.420 nan 8.210 nan 0.000 0.405 242 S N 0.555 116.225 115.700 -0.051 0.000 2.359 242 S HA -0.224 4.368 4.470 0.204 0.000 0.224 242 S C 1.708 176.301 174.600 -0.012 0.000 1.035 242 S CA 1.949 60.150 58.200 0.001 0.000 1.018 242 S CB -0.217 62.965 63.200 -0.030 0.000 0.876 242 S HN 0.375 nan 8.310 nan 0.000 0.448 243 D N 1.191 121.545 120.400 -0.076 0.000 2.104 243 D HA -0.087 4.676 4.640 0.204 0.000 0.194 243 D C 1.871 178.105 176.300 -0.111 0.000 0.994 243 D CA 1.362 55.305 54.000 -0.095 0.000 0.830 243 D CB -0.541 40.185 40.800 -0.124 0.000 0.959 243 D HN 0.481 nan 8.370 nan 0.000 0.452 244 I N -0.424 120.017 120.570 -0.215 0.000 2.248 244 I HA -0.293 4.000 4.170 0.204 0.000 0.248 244 I C 1.411 177.424 176.117 -0.174 0.000 1.107 244 I CA 1.229 62.316 61.300 -0.355 0.000 1.373 244 I CB -0.247 37.320 38.000 -0.721 0.000 1.055 244 I HN 0.075 nan 8.210 nan 0.000 0.418 245 Y N -0.244 120.113 120.300 0.094 0.000 2.468 245 Y HA 0.067 4.736 4.550 0.197 0.000 0.268 245 Y C 0.657 176.580 175.900 0.039 0.000 1.177 245 Y CA -0.167 58.013 58.100 0.134 0.000 1.265 245 Y CB -0.179 38.323 38.460 0.070 0.000 1.103 245 Y HN 0.121 nan 8.280 nan 0.000 0.522 246 D N 0.680 121.154 120.400 0.124 0.000 2.737 246 D HA -0.228 4.534 4.640 0.204 0.000 0.233 246 D C 1.380 177.704 176.300 0.041 0.000 1.155 246 D CA 1.438 55.472 54.000 0.057 0.000 0.667 246 D CB -1.095 39.740 40.800 0.058 0.000 1.060 246 D HN 0.679 nan 8.370 nan 0.000 0.427 247 G N -0.985 107.848 108.800 0.056 0.000 2.184 247 G HA2 -0.334 3.748 3.960 0.204 0.000 0.264 247 G HA3 -0.334 3.748 3.960 0.204 0.000 0.264 247 G C 0.010 174.924 174.900 0.022 0.000 0.975 247 G CA 0.319 45.433 45.100 0.025 0.000 0.642 247 G HN 0.477 nan 8.290 nan 0.000 0.536 248 E N 0.529 120.756 120.200 0.044 0.000 2.351 248 E HA 0.415 4.888 4.350 0.204 0.000 0.266 248 E C 1.356 177.937 176.600 -0.032 0.000 1.031 248 E CA 0.968 57.372 56.400 0.006 0.000 0.911 248 E CB 0.485 30.186 29.700 0.001 0.000 0.986 248 E HN 1.392 nan 8.360 nan 0.000 0.446 249 G N 2.337 111.115 108.800 -0.036 0.000 2.162 249 G HA2 -0.285 3.798 3.960 0.204 0.000 0.260 249 G HA3 -0.285 3.798 3.960 0.204 0.000 0.260 249 G C 0.328 175.200 174.900 -0.047 0.000 0.976 249 G CA 0.306 45.377 45.100 -0.049 0.000 0.655 249 G HN 0.392 nan 8.290 nan 0.000 0.533 250 V N 1.562 121.455 119.914 -0.035 0.000 2.461 250 V HA 0.512 4.754 4.120 0.204 0.000 0.275 250 V C 1.646 177.719 176.094 -0.035 0.000 1.047 250 V CA 0.709 62.989 62.300 -0.033 0.000 0.955 250 V CB 1.263 33.073 31.823 -0.020 0.000 0.988 250 V HN 0.643 nan 8.190 nan 0.000 0.471 251 T N 0.694 115.221 114.554 -0.044 0.000 3.037 251 T HA 0.221 4.693 4.350 0.204 0.000 0.252 251 T C 0.387 175.060 174.700 -0.046 0.000 1.073 251 T CA 0.195 62.270 62.100 -0.042 0.000 1.091 251 T CB 0.405 69.248 68.868 -0.042 0.000 0.935 251 T HN 0.633 nan 8.240 nan 0.000 0.488 252 E N -0.018 120.148 120.200 -0.057 0.000 2.352 252 E HA 0.515 4.988 4.350 0.204 0.000 0.280 252 E C -1.941 174.625 176.600 -0.056 0.000 0.930 252 E CA -0.556 55.811 56.400 -0.056 0.000 0.765 252 E CB 2.189 31.848 29.700 -0.069 0.000 1.219 252 E HN 0.074 nan 8.360 nan 0.000 0.434 253 S N 4.209 119.881 115.700 -0.046 0.000 2.561 253 S HA 0.546 5.139 4.470 0.204 0.000 0.303 253 S C -1.230 173.347 174.600 -0.038 0.000 1.110 253 S CA -0.628 57.546 58.200 -0.043 0.000 1.034 253 S CB 0.494 63.667 63.200 -0.043 0.000 1.010 253 S HN 0.446 nan 8.310 nan 0.000 0.482 254 L N 5.034 126.237 121.223 -0.033 0.000 2.280 254 L HA 0.563 5.026 4.340 0.204 0.000 0.287 254 L C 0.588 177.443 176.870 -0.025 0.000 1.023 254 L CA -0.710 54.117 54.840 -0.023 0.000 0.819 254 L CB 1.155 43.207 42.059 -0.011 0.000 1.212 254 L HN 0.563 nan 8.230 nan 0.000 0.420 255 R N 2.215 122.699 120.500 -0.027 0.000 2.543 255 R HA 0.396 4.859 4.340 0.204 0.000 0.277 255 R C -0.343 175.943 176.300 -0.023 0.000 1.074 255 R CA -0.019 56.063 56.100 -0.031 0.000 1.076 255 R CB 0.968 31.249 30.300 -0.032 0.000 0.993 255 R HN 0.757 nan 8.270 nan 0.000 0.459 256 T N 0.054 114.591 114.554 -0.029 0.000 2.906 256 T HA 0.385 4.858 4.350 0.204 0.000 0.295 256 T C 0.130 174.810 174.700 -0.034 0.000 1.075 256 T CA -1.029 61.056 62.100 -0.025 0.000 1.005 256 T CB 2.023 70.878 68.868 -0.021 0.000 1.136 256 T HN 0.661 nan 8.240 nan 0.000 0.498 257 K N 0.448 120.830 120.400 -0.031 0.000 2.380 257 K HA 0.358 4.801 4.320 0.204 0.000 0.198 257 K C 0.349 176.921 176.600 -0.046 0.000 1.070 257 K CA -0.098 56.168 56.287 -0.035 0.000 1.040 257 K CB 0.750 33.236 32.500 -0.024 0.000 0.903 257 K HN 0.833 nan 8.250 nan 0.000 0.549 258 S N -1.602 114.069 115.700 -0.048 0.000 2.615 258 S HA 0.206 4.799 4.470 0.204 0.000 0.268 258 S C -0.202 174.358 174.600 -0.067 0.000 1.146 258 S CA -0.940 57.224 58.200 -0.061 0.000 0.818 258 S CB 0.762 63.940 63.200 -0.036 0.000 1.111 258 S HN 0.076 nan 8.310 nan 0.000 0.465 259 N N -0.085 118.554 118.700 -0.101 0.000 2.104 259 N HA -0.121 4.742 4.740 0.204 0.000 0.190 259 N C 1.453 176.957 175.510 -0.010 0.000 1.024 259 N CA 1.551 54.538 53.050 -0.104 0.000 0.853 259 N CB -0.298 38.062 38.487 -0.211 0.000 1.008 259 N HN 0.441 nan 8.380 nan 0.000 0.424 260 M N 0.780 120.380 119.600 0.001 0.000 2.117 260 M HA -0.126 4.476 4.480 0.204 0.000 0.262 260 M C 1.661 177.972 176.300 0.018 0.000 1.065 260 M CA 1.338 56.651 55.300 0.022 0.000 1.114 260 M CB -1.119 31.491 32.600 0.017 0.000 1.361 260 M HN 0.070 nan 8.290 nan 0.000 0.408 261 D N -0.003 120.401 120.400 0.005 0.000 2.123 261 D HA -0.105 4.657 4.640 0.204 0.000 0.196 261 D C 2.009 178.318 176.300 0.016 0.000 0.992 261 D CA 1.714 55.717 54.000 0.006 0.000 0.833 261 D CB -0.336 40.461 40.800 -0.005 0.000 0.954 261 D HN 0.372 nan 8.370 nan 0.000 0.455 262 G N 0.150 108.958 108.800 0.014 0.000 2.440 262 G HA2 -0.252 3.830 3.960 0.204 0.000 0.218 262 G HA3 -0.252 3.830 3.960 0.204 0.000 0.218 262 G C 1.531 176.472 174.900 0.068 0.000 1.154 262 G CA 1.023 46.143 45.100 0.033 0.000 0.767 262 G HN 0.203 nan 8.290 nan 0.000 0.552 263 M N 0.951 120.596 119.600 0.075 0.000 2.229 263 M HA 0.012 4.615 4.480 0.204 0.000 0.264 263 M C 1.933 178.266 176.300 0.055 0.000 1.063 263 M CA 0.808 56.158 55.300 0.083 0.000 1.114 263 M CB -0.932 31.717 32.600 0.081 0.000 1.387 263 M HN 0.106 nan 8.290 nan 0.000 0.420 264 D N 0.608 121.033 120.400 0.041 0.000 2.117 264 D HA -0.136 4.627 4.640 0.204 0.000 0.197 264 D C 2.005 178.333 176.300 0.046 0.000 0.987 264 D CA 1.216 55.236 54.000 0.034 0.000 0.829 264 D CB -0.089 40.726 40.800 0.024 0.000 0.961 264 D HN 0.161 nan 8.370 nan 0.000 0.460 265 K N 0.338 120.769 120.400 0.052 0.000 2.097 265 K HA -0.021 4.421 4.320 0.204 0.000 0.205 265 K C 1.887 178.546 176.600 0.097 0.000 1.050 265 K CA 0.079 56.403 56.287 0.061 0.000 0.938 265 K CB -0.565 31.962 32.500 0.046 0.000 0.718 265 K HN 0.040 nan 8.250 nan 0.000 0.442 266 L N 0.231 121.524 121.223 0.116 0.000 2.012 266 L HA -0.172 4.291 4.340 0.204 0.000 0.210 266 L C 1.822 178.775 176.870 0.138 0.000 1.073 266 L CA 1.555 56.496 54.840 0.169 0.000 0.748 266 L CB -0.491 41.666 42.059 0.164 0.000 0.891 266 L HN -0.042 nan 8.230 nan 0.000 0.431 267 V N -0.050 119.910 119.914 0.077 0.000 2.332 267 V HA -0.317 3.926 4.120 0.204 0.000 0.248 267 V C 2.285 178.431 176.094 0.087 0.000 1.055 267 V CA 1.978 64.308 62.300 0.050 0.000 1.038 267 V CB -0.834 31.003 31.823 0.024 0.000 0.651 267 V HN 0.487 nan 8.190 nan 0.000 0.450 268 D N 0.336 120.791 120.400 0.092 0.000 2.123 268 D HA -0.165 4.598 4.640 0.204 0.000 0.196 268 D C 2.390 178.784 176.300 0.156 0.000 0.992 268 D CA 2.153 56.213 54.000 0.099 0.000 0.833 268 D CB -0.503 40.341 40.800 0.073 0.000 0.954 268 D HN 0.649 nan 8.370 nan 0.000 0.455 269 T N -1.014 113.665 114.554 0.208 0.000 2.904 269 T HA -0.055 4.417 4.350 0.204 0.000 0.267 269 T C 2.329 177.386 174.700 0.595 0.000 1.059 269 T CA 0.434 62.733 62.100 0.331 0.000 1.137 269 T CB -0.613 68.407 68.868 0.253 0.000 0.879 269 T HN 0.091 nan 8.240 nan 0.000 0.467 270 L N 1.391 122.874 121.223 0.433 0.000 2.127 270 L HA -0.067 4.396 4.340 0.204 0.000 0.211 270 L C 2.368 179.380 176.870 0.236 0.000 1.089 270 L CA 1.170 56.173 54.840 0.272 0.000 0.757 270 L CB -0.616 41.423 42.059 -0.034 0.000 0.899 270 L HN 0.285 nan 8.230 nan 0.000 0.434 271 N N -0.751 118.069 118.700 0.201 0.000 2.398 271 N HA 0.091 4.953 4.740 0.204 0.000 0.188 271 N C 0.319 175.936 175.510 0.178 0.000 1.122 271 N CA 0.486 53.626 53.050 0.150 0.000 0.866 271 N CB 0.143 38.693 38.487 0.105 0.000 0.970 271 N HN 0.314 nan 8.380 nan 0.000 0.462 272 M N 0.309 120.075 119.600 0.276 0.000 2.233 272 M HA 0.091 4.693 4.480 0.204 0.000 0.355 272 M C -0.138 176.347 176.300 0.308 0.000 1.191 272 M CA -0.599 54.881 55.300 0.300 0.000 1.101 272 M CB 1.210 34.026 32.600 0.360 0.000 1.592 272 M HN -0.224 nan 8.290 nan 0.000 0.461 273 D N 4.408 124.927 120.400 0.199 0.000 2.470 273 D HA 0.224 4.986 4.640 0.204 0.000 0.226 273 D C -1.379 175.032 176.300 0.185 0.000 1.196 273 D CA 0.078 54.151 54.000 0.121 0.000 0.979 273 D CB -0.294 40.556 40.800 0.083 0.000 1.059 273 D HN 0.319 nan 8.370 nan 0.000 0.515 274 F N -0.275 119.715 119.950 0.066 0.000 2.618 274 F HA 0.765 5.412 4.527 0.201 0.000 0.332 274 F C -0.649 175.184 175.800 0.055 0.000 1.061 274 F CA -1.045 56.979 58.000 0.040 0.000 0.974 274 F CB 1.360 40.367 39.000 0.012 0.000 1.310 274 F HN -0.165 nan 8.300 nan 0.000 0.491 275 T N 1.608 116.276 114.554 0.190 0.000 2.890 275 T HA 0.706 5.178 4.350 0.204 0.000 0.295 275 T C -0.021 174.804 174.700 0.208 0.000 0.993 275 T CA -0.091 62.098 62.100 0.148 0.000 0.979 275 T CB 0.725 69.710 68.868 0.195 0.000 0.967 275 T HN 1.411 nan 8.240 nan 0.000 0.441 276 G N 2.415 111.221 108.800 0.010 0.000 2.233 276 G HA2 0.251 4.334 3.960 0.204 0.000 0.162 276 G HA3 0.251 4.334 3.960 0.204 0.000 0.162 276 G C -2.188 172.661 174.900 -0.085 0.000 1.327 276 G CA -0.767 44.021 45.100 -0.520 0.000 1.187 276 G HN 0.778 nan 8.290 nan 0.000 0.479 277 L N 1.035 122.198 121.223 -0.101 0.000 2.341 277 L HA 0.858 5.320 4.340 0.204 0.000 0.278 277 L C 0.061 176.835 176.870 -0.160 0.000 1.005 277 L CA -0.302 54.500 54.840 -0.063 0.000 0.818 277 L CB 2.106 44.101 42.059 -0.108 0.000 1.259 277 L HN 0.888 nan 8.230 nan 0.000 0.418 278 S N 5.581 121.163 115.700 -0.197 0.000 2.449 278 S HA 0.571 5.163 4.470 0.204 0.000 0.310 278 S C -1.144 173.528 174.600 0.120 0.000 1.096 278 S CA -0.471 57.623 58.200 -0.176 0.000 1.095 278 S CB 0.241 63.292 63.200 -0.249 0.000 1.007 278 S HN 0.568 nan 8.310 nan 0.000 0.474 279 F N 6.413 126.361 119.950 -0.003 0.000 2.577 279 F HA 0.498 5.137 4.527 0.186 0.000 0.344 279 F C -1.169 174.693 175.800 0.103 0.000 1.145 279 F CA -1.238 56.806 58.000 0.072 0.000 0.996 279 F CB 0.952 39.987 39.000 0.058 0.000 1.248 279 F HN 0.517 nan 8.300 nan 0.000 0.447 280 L N 6.060 127.565 121.223 0.470 0.000 2.317 280 L HA 0.484 4.947 4.340 0.204 0.000 0.281 280 L C -1.291 175.706 176.870 0.212 0.000 1.024 280 L CA -0.190 54.796 54.840 0.243 0.000 0.810 280 L CB 1.754 43.954 42.059 0.235 0.000 1.240 280 L HN 0.642 nan 8.230 nan 0.000 0.427 281 N N 3.908 122.654 118.700 0.077 0.000 2.417 281 N HA 0.470 5.333 4.740 0.204 0.000 0.274 281 N C -1.505 174.027 175.510 0.037 0.000 0.987 281 N CA -0.519 52.578 53.050 0.078 0.000 0.912 281 N CB 0.953 39.442 38.487 0.004 0.000 1.177 281 N HN 0.703 nan 8.380 nan 0.000 0.490 282 L N 4.484 125.738 121.223 0.051 0.000 2.288 282 L HA 0.277 4.740 4.340 0.204 0.000 0.283 282 L C 1.009 177.826 176.870 -0.088 0.000 1.072 282 L CA -0.381 54.432 54.840 -0.044 0.000 0.862 282 L CB 1.201 43.244 42.059 -0.026 0.000 1.245 282 L HN 0.517 nan 8.230 nan 0.000 0.432 283 V N 2.131 121.966 119.914 -0.132 0.000 3.052 283 V HA -0.110 4.133 4.120 0.204 0.000 0.254 283 V C 1.584 177.569 176.094 -0.182 0.000 1.100 283 V CA 1.287 63.525 62.300 -0.104 0.000 1.112 283 V CB 0.131 31.903 31.823 -0.084 0.000 0.738 283 V HN 0.753 nan 8.190 nan 0.000 0.469 284 D N 0.578 120.780 120.400 -0.330 0.000 2.158 284 D HA -0.197 4.566 4.640 0.204 0.000 0.197 284 D C 1.895 177.984 176.300 -0.352 0.000 0.995 284 D CA 1.586 55.359 54.000 -0.378 0.000 0.846 284 D CB -0.353 40.234 40.800 -0.355 0.000 0.941 284 D HN 0.533 nan 8.370 nan 0.000 0.456 285 F N 0.887 120.749 119.950 -0.147 0.000 2.120 285 F HA -0.144 4.494 4.527 0.184 0.000 0.300 285 F C 2.275 177.796 175.800 -0.465 0.000 1.095 285 F CA 1.141 58.897 58.000 -0.407 0.000 1.249 285 F CB -0.874 37.918 39.000 -0.346 0.000 0.995 285 F HN -0.031 nan 8.300 nan 0.000 0.480 286 D N -0.424 119.955 120.400 -0.036 0.000 2.106 286 D HA -0.026 4.736 4.640 0.204 0.000 0.203 286 D C 2.231 178.562 176.300 0.052 0.000 0.977 286 D CA 1.283 55.291 54.000 0.013 0.000 0.844 286 D CB -0.292 40.573 40.800 0.108 0.000 1.002 286 D HN 0.064 nan 8.370 nan 0.000 0.461 287 A N -0.089 122.731 122.820 -0.000 0.000 1.930 287 A HA -0.005 4.438 4.320 0.204 0.000 0.217 287 A C 2.257 179.747 177.584 -0.157 0.000 1.175 287 A CA 1.035 53.068 52.037 -0.007 0.000 0.627 287 A CB -0.578 18.377 19.000 -0.076 0.000 0.815 287 A HN 0.375 nan 8.150 nan 0.000 0.443 288 L N -3.176 117.776 121.223 -0.451 0.000 2.408 288 L HA 0.189 4.651 4.340 0.204 0.000 0.215 288 L C 1.896 178.297 176.870 -0.782 0.000 1.081 288 L CA 0.484 54.852 54.840 -0.786 0.000 0.840 288 L CB -0.088 41.157 42.059 -1.356 0.000 1.002 288 L HN 0.443 nan 8.230 nan 0.000 0.468 289 F N -1.200 118.706 119.950 -0.072 0.000 2.495 289 F HA 0.281 4.921 4.527 0.189 0.000 0.272 289 F C 2.435 178.277 175.800 0.070 0.000 0.919 289 F CA 0.340 58.315 58.000 -0.041 0.000 1.178 289 F CB -0.776 38.130 39.000 -0.158 0.000 1.030 289 F HN -0.144 nan 8.300 nan 0.000 0.777 290 G N 0.383 109.285 108.800 0.170 0.000 2.459 290 G HA2 -0.209 3.874 3.960 0.204 0.000 0.217 290 G HA3 -0.209 3.874 3.960 0.204 0.000 0.217 290 G C 1.406 176.373 174.900 0.112 0.000 1.183 290 G CA 1.071 46.311 45.100 0.234 0.000 0.776 290 G HN 0.308 nan 8.290 nan 0.000 0.552 291 H N 0.488 119.644 119.070 0.144 0.000 2.423 291 H HA 0.072 4.750 4.556 0.203 0.000 0.297 291 H C 2.486 177.865 175.328 0.084 0.000 1.075 291 H CA 0.920 57.034 56.048 0.109 0.000 1.342 291 H CB 0.120 29.923 29.762 0.068 0.000 1.395 291 H HN 0.304 nan 8.280 nan 0.000 0.530 292 R N 0.681 121.290 120.500 0.182 0.000 2.310 292 R HA 0.038 4.501 4.340 0.204 0.000 0.202 292 R C 0.104 176.486 176.300 0.137 0.000 0.933 292 R CA -0.206 55.972 56.100 0.130 0.000 1.054 292 R CB 0.419 30.771 30.300 0.087 0.000 0.985 292 R HN 0.021 nan 8.270 nan 0.000 0.489 293 R N 1.732 122.327 120.500 0.160 0.000 3.188 293 R HA -0.172 4.290 4.340 0.204 0.000 0.247 293 R C -0.819 175.552 176.300 0.118 0.000 0.918 293 R CA 0.701 56.884 56.100 0.139 0.000 0.629 293 R CB -1.994 28.368 30.300 0.103 0.000 1.087 293 R HN 0.287 nan 8.270 nan 0.000 0.462 294 D N 0.336 120.844 120.400 0.180 0.000 2.434 294 D HA 0.255 5.017 4.640 0.204 0.000 0.275 294 D C -1.223 175.157 176.300 0.134 0.000 1.172 294 D CA -2.255 51.842 54.000 0.162 0.000 0.916 294 D CB 1.010 41.980 40.800 0.284 0.000 1.041 294 D HN 0.046 nan 8.370 nan 0.000 0.501 295 P HA -0.179 nan 4.420 nan 0.000 0.218 295 P C 1.312 178.541 177.300 -0.118 0.000 1.149 295 P CA 0.837 63.853 63.100 -0.140 0.000 0.817 295 P CB 0.642 32.090 31.700 -0.421 0.000 0.785 296 Q N 0.789 120.498 119.800 -0.152 0.000 2.016 296 Q HA -0.062 4.401 4.340 0.204 0.000 0.200 296 Q C 2.427 178.409 176.000 -0.031 0.000 0.978 296 Q CA 2.373 58.224 55.803 0.081 0.000 0.833 296 Q CB -1.573 27.274 28.738 0.181 0.000 0.895 296 Q HN 0.185 nan 8.270 nan 0.000 0.427 297 G N -0.735 108.000 108.800 -0.109 0.000 2.440 297 G HA2 -0.304 3.778 3.960 0.204 0.000 0.218 297 G HA3 -0.304 3.778 3.960 0.204 0.000 0.218 297 G C 1.239 175.468 174.900 -1.117 0.000 1.154 297 G CA 0.973 45.763 45.100 -0.518 0.000 0.767 297 G HN 0.427 nan 8.290 nan 0.000 0.552 298 Y N 1.998 121.876 120.300 -0.703 0.000 2.145 298 Y HA -0.042 4.630 4.550 0.204 0.000 0.286 298 Y C 2.869 178.657 175.900 -0.187 0.000 1.145 298 Y CA 1.077 58.964 58.100 -0.354 0.000 1.148 298 Y CB -0.787 37.679 38.460 0.009 0.000 0.981 298 Y HN 0.137 nan 8.280 nan 0.000 0.507 299 G N -0.500 108.351 108.800 0.086 0.000 2.446 299 G HA2 -0.277 3.806 3.960 0.204 0.000 0.217 299 G HA3 -0.277 3.806 3.960 0.204 0.000 0.217 299 G C 1.566 176.490 174.900 0.040 0.000 1.168 299 G CA 1.084 46.221 45.100 0.063 0.000 0.771 299 G HN 0.486 nan 8.290 nan 0.000 0.551 300 E N 0.539 120.719 120.200 -0.034 0.000 2.051 300 E HA -0.063 4.409 4.350 0.204 0.000 0.192 300 E C 2.949 179.552 176.600 0.006 0.000 0.991 300 E CA 0.832 57.214 56.400 -0.031 0.000 0.799 300 E CB -0.236 29.424 29.700 -0.067 0.000 0.748 300 E HN 0.407 nan 8.360 nan 0.000 0.449 301 A N 1.140 123.924 122.820 -0.061 0.000 1.940 301 A HA -0.180 4.263 4.320 0.204 0.000 0.219 301 A C 2.194 180.025 177.584 0.411 0.000 1.176 301 A CA 1.136 53.242 52.037 0.115 0.000 0.631 301 A CB -0.649 18.386 19.000 0.059 0.000 0.814 301 A HN 0.142 nan 8.150 nan 0.000 0.446 302 L N -0.925 120.547 121.223 0.417 0.000 2.046 302 L HA -0.257 4.206 4.340 0.204 0.000 0.208 302 L C 2.904 179.950 176.870 0.293 0.000 1.077 302 L CA 1.628 56.691 54.840 0.371 0.000 0.747 302 L CB -0.503 41.646 42.059 0.150 0.000 0.896 302 L HN 0.501 nan 8.230 nan 0.000 0.432 303 Q N -0.416 119.484 119.800 0.168 0.000 2.123 303 Q HA -0.202 4.261 4.340 0.204 0.000 0.199 303 Q C 2.054 178.105 176.000 0.085 0.000 0.966 303 Q CA 1.252 57.111 55.803 0.094 0.000 0.845 303 Q CB -0.032 28.736 28.738 0.049 0.000 0.907 303 Q HN 0.536 nan 8.270 nan 0.000 0.439 304 E N 0.123 120.394 120.200 0.119 0.000 2.072 304 E HA -0.214 4.259 4.350 0.204 0.000 0.191 304 E C 1.704 178.377 176.600 0.121 0.000 0.985 304 E CA 1.137 57.594 56.400 0.095 0.000 0.801 304 E CB -0.171 29.584 29.700 0.093 0.000 0.750 304 E HN 0.358 nan 8.360 nan 0.000 0.452 305 Y N 1.909 122.275 120.300 0.110 0.000 2.128 305 Y HA -0.279 4.309 4.550 0.063 0.000 0.284 305 Y C 1.841 177.775 175.900 0.057 0.000 1.154 305 Y CA 2.135 60.311 58.100 0.127 0.000 1.149 305 Y CB -0.430 38.218 38.460 0.314 0.000 0.976 305 Y HN -0.010 nan 8.280 nan 0.000 0.505 306 D N -0.031 120.222 120.400 -0.245 0.000 2.149 306 D HA -0.202 4.561 4.640 0.204 0.000 0.198 306 D C 2.157 178.273 176.300 -0.306 0.000 0.990 306 D CA 1.556 55.330 54.000 -0.377 0.000 0.839 306 D CB -0.340 40.390 40.800 -0.117 0.000 0.948 306 D HN 0.485 nan 8.370 nan 0.000 0.460 307 A N -0.078 122.638 122.820 -0.172 0.000 2.125 307 A HA -0.123 4.320 4.320 0.204 0.000 0.219 307 A C 1.989 179.470 177.584 -0.172 0.000 1.156 307 A CA 0.827 52.782 52.037 -0.137 0.000 0.671 307 A CB -0.293 18.666 19.000 -0.069 0.000 0.794 307 A HN 0.122 nan 8.150 nan 0.000 0.459 308 R N -0.559 119.812 120.500 -0.215 0.000 2.200 308 R HA 0.165 4.628 4.340 0.204 0.000 0.208 308 R C 1.783 177.900 176.300 -0.305 0.000 1.033 308 R CA 0.405 56.386 56.100 -0.199 0.000 1.000 308 R CB -0.755 29.470 30.300 -0.125 0.000 0.906 308 R HN 0.565 nan 8.270 nan 0.000 0.462 309 L N 0.915 121.855 121.223 -0.471 0.000 2.079 309 L HA -0.124 4.339 4.340 0.204 0.000 0.210 309 L C -0.653 175.648 176.870 -0.949 0.000 1.081 309 L CA 1.460 55.860 54.840 -0.734 0.000 0.752 309 L CB -1.345 40.197 42.059 -0.862 0.000 0.896 309 L HN 0.074 nan 8.230 nan 0.000 0.433 310 P HA -0.183 nan 4.420 nan 0.000 0.220 310 P C 1.349 178.524 177.300 -0.208 0.000 1.148 310 P CA 1.167 64.034 63.100 -0.387 0.000 0.803 310 P CB 0.089 31.698 31.700 -0.152 0.000 0.782 311 E N -0.327 119.756 120.200 -0.195 0.000 2.106 311 E HA -0.126 4.347 4.350 0.204 0.000 0.192 311 E C 1.733 178.278 176.600 -0.091 0.000 0.984 311 E CA 0.923 57.262 56.400 -0.102 0.000 0.806 311 E CB -0.244 29.404 29.700 -0.086 0.000 0.750 311 E HN -0.037 nan 8.360 nan 0.000 0.458 312 V N 0.824 120.635 119.914 -0.172 0.000 2.343 312 V HA -0.239 4.003 4.120 0.204 0.000 0.247 312 V C 2.052 178.185 176.094 0.065 0.000 1.051 312 V CA 1.495 63.728 62.300 -0.111 0.000 1.036 312 V CB -0.618 31.112 31.823 -0.155 0.000 0.654 312 V HN 0.282 nan 8.190 nan 0.000 0.451 313 F N 1.129 121.087 119.950 0.012 0.000 2.126 313 F HA -0.151 4.511 4.527 0.224 0.000 0.299 313 F C 2.502 178.339 175.800 0.062 0.000 1.096 313 F CA 1.048 59.100 58.000 0.087 0.000 1.255 313 F CB -1.627 37.405 39.000 0.054 0.000 0.997 313 F HN 0.155 nan 8.300 nan 0.000 0.479 314 A N -0.384 122.557 122.820 0.200 0.000 2.067 314 A HA -0.161 4.282 4.320 0.204 0.000 0.219 314 A C 2.118 179.744 177.584 0.069 0.000 1.158 314 A CA 1.366 53.470 52.037 0.112 0.000 0.661 314 A CB -0.586 18.453 19.000 0.065 0.000 0.801 314 A HN 0.391 nan 8.150 nan 0.000 0.452 315 K N -0.851 119.576 120.400 0.044 0.000 2.361 315 K HA 0.284 4.727 4.320 0.204 0.000 0.194 315 K C -0.290 176.304 176.600 -0.011 0.000 1.032 315 K CA -0.236 56.056 56.287 0.007 0.000 1.048 315 K CB 0.078 32.563 32.500 -0.025 0.000 0.842 315 K HN 0.368 nan 8.250 nan 0.000 0.526 316 L N 2.659 123.883 121.223 0.003 0.000 2.455 316 L HA 0.016 4.478 4.340 0.204 0.000 0.272 316 L C 0.401 177.276 176.870 0.008 0.000 1.174 316 L CA 0.298 55.127 54.840 -0.018 0.000 0.869 316 L CB 0.284 42.344 42.059 0.002 0.000 1.130 316 L HN 0.022 nan 8.230 nan 0.000 0.474 317 K N 2.418 122.832 120.400 0.023 0.000 2.148 317 K HA 0.172 4.615 4.320 0.204 0.000 0.239 317 K C 0.770 177.383 176.600 0.023 0.000 1.018 317 K CA -0.928 55.376 56.287 0.028 0.000 0.923 317 K CB 0.893 33.417 32.500 0.041 0.000 1.117 317 K HN 0.442 nan 8.250 nan 0.000 0.477 318 E N 1.430 121.643 120.200 0.022 0.000 2.160 318 E HA -0.186 4.287 4.350 0.204 0.000 0.195 318 E C 0.731 177.372 176.600 0.069 0.000 0.991 318 E CA 1.461 57.875 56.400 0.023 0.000 0.810 318 E CB -0.131 29.576 29.700 0.011 0.000 0.742 318 E HN 0.586 nan 8.360 nan 0.000 0.466 319 D N 0.576 121.025 120.400 0.082 0.000 2.427 319 D HA 0.050 4.813 4.640 0.204 0.000 0.224 319 D C -0.399 176.047 176.300 0.244 0.000 1.157 319 D CA -0.198 53.886 54.000 0.141 0.000 0.828 319 D CB -0.118 40.710 40.800 0.047 0.000 0.974 319 D HN -0.181 nan 8.370 nan 0.000 0.498 320 D N 0.661 121.176 120.400 0.191 0.000 2.163 320 D HA 0.404 5.166 4.640 0.204 0.000 0.248 320 D C -0.575 175.711 176.300 -0.024 0.000 1.035 320 D CA -0.585 53.518 54.000 0.172 0.000 0.872 320 D CB 2.293 43.225 40.800 0.220 0.000 1.183 320 D HN 0.064 nan 8.370 nan 0.000 0.445 321 L N 2.255 123.375 121.223 -0.172 0.000 2.341 321 L HA 0.500 4.962 4.340 0.204 0.000 0.278 321 L C -1.655 175.212 176.870 -0.005 0.000 1.005 321 L CA -0.849 53.746 54.840 -0.408 0.000 0.818 321 L CB 1.656 43.120 42.059 -0.992 0.000 1.259 321 L HN 0.234 nan 8.230 nan 0.000 0.418 322 L N 5.850 127.097 121.223 0.041 0.000 2.296 322 L HA 0.638 5.101 4.340 0.204 0.000 0.286 322 L C -1.570 175.402 176.870 0.170 0.000 1.023 322 L CA -0.108 54.851 54.840 0.198 0.000 0.812 322 L CB 1.259 43.480 42.059 0.271 0.000 1.223 322 L HN 0.580 nan 8.230 nan 0.000 0.421 323 L N 6.739 128.065 121.223 0.171 0.000 2.325 323 L HA 0.568 5.031 4.340 0.204 0.000 0.281 323 L C -0.798 176.161 176.870 0.148 0.000 1.004 323 L CA -0.446 54.478 54.840 0.140 0.000 0.823 323 L CB 1.771 43.891 42.059 0.101 0.000 1.236 323 L HN 0.559 nan 8.230 nan 0.000 0.415 324 I N 2.391 123.041 120.570 0.134 0.000 2.406 324 I HA 0.585 4.877 4.170 0.204 0.000 0.290 324 I C 0.061 176.204 176.117 0.043 0.000 0.999 324 I CA -0.018 61.356 61.300 0.123 0.000 1.124 324 I CB 2.211 40.318 38.000 0.178 0.000 1.289 324 I HN 0.578 nan 8.210 nan 0.000 0.441 325 T N 3.651 118.205 114.554 -0.001 0.000 2.626 325 T HA 0.888 5.361 4.350 0.204 0.000 0.299 325 T C -1.676 172.941 174.700 -0.138 0.000 1.181 325 T CA -0.320 61.725 62.100 -0.092 0.000 1.053 325 T CB 1.772 70.556 68.868 -0.141 0.000 1.566 325 T HN 0.691 nan 8.240 nan 0.000 0.486 326 A N 0.204 122.880 122.820 -0.240 0.000 2.564 326 A HA 0.697 5.140 4.320 0.204 0.000 0.288 326 A C -0.363 176.993 177.584 -0.380 0.000 1.164 326 A CA 0.025 51.901 52.037 -0.267 0.000 0.712 326 A CB 1.273 20.124 19.000 -0.248 0.000 1.303 326 A HN 0.835 nan 8.150 nan 0.000 0.418 327 D N -1.351 118.834 120.400 -0.357 0.000 2.417 327 D HA 0.251 5.014 4.640 0.204 0.000 0.207 327 D C 0.281 176.639 176.300 0.097 0.000 1.075 327 D CA 1.211 55.090 54.000 -0.201 0.000 0.851 327 D CB -0.052 40.616 40.800 -0.221 0.000 0.976 327 D HN 0.837 nan 8.370 nan 0.000 0.505 328 H N -3.227 115.846 119.070 0.005 0.000 2.831 328 H HA 0.531 5.214 4.556 0.210 0.000 0.263 328 H C -0.429 174.843 175.328 -0.095 0.000 1.457 328 H CA -0.979 55.065 56.048 -0.007 0.000 1.130 328 H CB 0.563 30.276 29.762 -0.081 0.000 1.789 328 H HN 0.021 nan 8.280 nan 0.000 0.511 329 G N -0.871 107.979 108.800 0.083 0.000 2.491 329 G HA2 0.441 4.524 3.960 0.204 0.000 0.327 329 G HA3 0.441 4.524 3.960 0.204 0.000 0.327 329 G C -0.856 174.108 174.900 0.106 0.000 1.189 329 G CA -0.633 44.472 45.100 0.009 0.000 0.956 329 G HN 0.747 nan 8.290 nan 0.000 0.491 330 N N 0.196 118.924 118.700 0.047 0.000 2.824 330 N HA 0.064 4.927 4.740 0.204 0.000 0.224 330 N C -1.566 174.006 175.510 0.103 0.000 1.418 330 N CA -0.563 52.529 53.050 0.070 0.000 0.743 330 N CB 1.068 39.580 38.487 0.041 0.000 1.395 330 N HN 0.424 nan 8.380 nan 0.000 0.548 331 D N 2.176 122.588 120.400 0.021 0.000 2.358 331 D HA 0.138 4.901 4.640 0.204 0.000 0.258 331 D C -1.435 174.947 176.300 0.136 0.000 1.223 331 D CA -1.533 52.492 54.000 0.042 0.000 0.886 331 D CB 1.415 42.224 40.800 0.015 0.000 1.120 331 D HN 0.317 nan 8.370 nan 0.000 0.482 332 P HA 0.044 nan 4.420 nan 0.000 0.245 332 P C 0.374 177.731 177.300 0.096 0.000 1.212 332 P CA 0.420 63.616 63.100 0.160 0.000 0.774 332 P CB 0.216 32.043 31.700 0.211 0.000 0.999 333 I N 0.099 120.724 120.570 0.091 0.000 2.778 333 I HA 0.332 4.625 4.170 0.204 0.000 0.285 333 I C -0.438 175.734 176.117 0.091 0.000 1.236 333 I CA -0.440 60.872 61.300 0.020 0.000 1.089 333 I CB 0.024 37.957 38.000 -0.113 0.000 1.601 333 I HN -0.066 nan 8.210 nan 0.000 0.573 334 H N 3.293 122.371 119.070 0.014 0.000 3.079 334 H HA 0.457 5.137 4.556 0.206 0.000 0.356 334 H C -2.890 172.459 175.328 0.036 0.000 1.221 334 H CA -1.234 54.836 56.048 0.036 0.000 1.185 334 H CB 2.531 32.338 29.762 0.074 0.000 1.882 334 H HN 0.024 nan 8.280 nan 0.000 0.543 335 P HA 0.300 nan 4.420 nan 0.000 0.270 335 P C 0.212 177.503 177.300 -0.015 0.000 1.223 335 P CA 1.252 64.251 63.100 -0.168 0.000 0.785 335 P CB 0.526 32.084 31.700 -0.238 0.000 0.923 336 G N 1.045 109.857 108.800 0.020 0.000 2.750 336 G HA2 -0.168 3.915 3.960 0.204 0.000 0.228 336 G HA3 -0.168 3.915 3.960 0.204 0.000 0.228 336 G C 0.546 175.512 174.900 0.110 0.000 1.367 336 G CA 0.195 45.332 45.100 0.061 0.000 0.871 336 G HN 0.758 nan 8.290 nan 0.000 0.560 337 T N -2.277 112.348 114.554 0.118 0.000 3.044 337 T HA 0.390 4.863 4.350 0.204 0.000 0.260 337 T C 0.494 175.356 174.700 0.269 0.000 1.019 337 T CA 0.984 63.193 62.100 0.182 0.000 0.921 337 T CB -0.004 68.940 68.868 0.125 0.000 1.053 337 T HN 1.066 nan 8.240 nan 0.000 0.533 338 D N 0.810 121.315 120.400 0.174 0.000 2.387 338 D HA 0.120 4.882 4.640 0.204 0.000 0.251 338 D C -0.105 176.285 176.300 0.150 0.000 1.141 338 D CA -0.544 53.530 54.000 0.123 0.000 0.987 338 D CB 0.290 41.118 40.800 0.047 0.000 1.116 338 D HN 0.461 nan 8.370 nan 0.000 0.491 339 H N -1.246 117.830 119.070 0.011 0.000 2.822 339 H HA 0.290 4.971 4.556 0.208 0.000 0.373 339 H C 0.214 175.495 175.328 -0.078 0.000 1.223 339 H CA -0.146 55.849 56.048 -0.088 0.000 1.436 339 H CB 0.630 30.234 29.762 -0.263 0.000 1.439 339 H HN 0.486 nan 8.280 nan 0.000 0.618 340 T N -0.344 114.227 114.554 0.028 0.000 2.829 340 T HA 0.314 4.787 4.350 0.204 0.000 0.280 340 T C -0.039 174.573 174.700 -0.146 0.000 0.999 340 T CA -1.248 60.776 62.100 -0.127 0.000 0.983 340 T CB 1.862 70.559 68.868 -0.286 0.000 0.968 340 T HN 0.408 nan 8.240 nan 0.000 0.446 341 R N 1.936 122.277 120.500 -0.265 0.000 2.291 341 R HA 0.341 4.804 4.340 0.204 0.000 0.333 341 R C -0.361 175.778 176.300 -0.269 0.000 1.082 341 R CA 0.233 56.080 56.100 -0.421 0.000 0.948 341 R CB -0.459 29.316 30.300 -0.876 0.000 1.009 341 R HN 0.798 nan 8.270 nan 0.000 0.460 342 E N 3.038 123.130 120.200 -0.179 0.000 2.393 342 E HA 0.200 4.672 4.350 0.204 0.000 0.273 342 E C -0.944 175.621 176.600 -0.058 0.000 0.918 342 E CA -1.110 55.218 56.400 -0.121 0.000 0.773 342 E CB 1.251 30.916 29.700 -0.059 0.000 1.275 342 E HN 0.365 nan 8.360 nan 0.000 0.451 343 Y N 0.330 120.637 120.300 0.012 0.000 2.550 343 Y HA 0.133 4.804 4.550 0.202 0.000 0.343 343 Y C 0.613 176.524 175.900 0.019 0.000 1.245 343 Y CA -0.312 57.823 58.100 0.058 0.000 1.462 343 Y CB 0.444 38.917 38.460 0.023 0.000 1.340 343 Y HN 0.184 nan 8.280 nan 0.000 0.604 344 V N 1.256 121.284 119.914 0.190 0.000 2.667 344 V HA 0.662 4.905 4.120 0.204 0.000 0.308 344 V C -2.655 173.414 176.094 -0.043 0.000 1.048 344 V CA -2.952 59.332 62.300 -0.028 0.000 0.928 344 V CB 1.559 33.241 31.823 -0.235 0.000 1.004 344 V HN 0.567 nan 8.190 nan 0.000 0.444 345 P HA 0.359 nan 4.420 nan 0.000 0.272 345 P C -1.081 176.176 177.300 -0.071 0.000 1.230 345 P CA -0.227 62.838 63.100 -0.058 0.000 0.788 345 P CB 1.474 33.140 31.700 -0.057 0.000 0.949 346 L N 2.775 123.968 121.223 -0.050 0.000 2.441 346 L HA 0.464 4.926 4.340 0.204 0.000 0.270 346 L C -1.465 175.396 176.870 -0.016 0.000 0.973 346 L CA -0.448 54.356 54.840 -0.059 0.000 0.842 346 L CB 1.091 43.075 42.059 -0.125 0.000 1.239 346 L HN 0.197 nan 8.230 nan 0.000 0.406 347 L N 4.986 126.227 121.223 0.029 0.000 2.341 347 L HA 0.930 5.393 4.340 0.204 0.000 0.278 347 L C -0.291 176.643 176.870 0.108 0.000 1.005 347 L CA -0.682 54.209 54.840 0.085 0.000 0.818 347 L CB 2.025 44.149 42.059 0.107 0.000 1.259 347 L HN 0.767 nan 8.230 nan 0.000 0.418 348 A N 3.175 126.079 122.820 0.140 0.000 2.410 348 A HA 0.625 5.068 4.320 0.204 0.000 0.289 348 A C -1.783 175.958 177.584 0.261 0.000 1.200 348 A CA -0.341 51.794 52.037 0.163 0.000 0.751 348 A CB 0.696 19.760 19.000 0.107 0.000 1.161 348 A HN 0.572 nan 8.150 nan 0.000 0.459 349 Y N 2.064 122.403 120.300 0.066 0.000 2.406 349 Y HA 0.698 5.367 4.550 0.197 0.000 0.340 349 Y C -0.370 175.535 175.900 0.009 0.000 0.975 349 Y CA -0.780 57.344 58.100 0.040 0.000 1.056 349 Y CB 2.074 40.519 38.460 -0.025 0.000 1.210 349 Y HN 0.666 nan 8.280 nan 0.000 0.448 350 S N 6.480 121.794 115.700 -0.643 0.000 2.541 350 S HA 0.497 5.089 4.470 0.204 0.000 0.280 350 S C -2.485 171.637 174.600 -0.797 0.000 1.112 350 S CA -1.814 55.992 58.200 -0.657 0.000 0.925 350 S CB 1.899 65.010 63.200 -0.149 0.000 1.067 350 S HN 0.510 nan 8.310 nan 0.000 0.479 351 P HA -0.063 nan 4.420 nan 0.000 0.223 351 P C 1.295 178.543 177.300 -0.088 0.000 1.144 351 P CA 0.991 63.932 63.100 -0.265 0.000 0.783 351 P CB -0.088 31.544 31.700 -0.114 0.000 0.771 352 S N -1.658 114.008 115.700 -0.057 0.000 2.481 352 S HA -0.037 4.555 4.470 0.204 0.000 0.231 352 S C 1.132 175.755 174.600 0.038 0.000 0.996 352 S CA 0.454 58.660 58.200 0.010 0.000 0.942 352 S CB -1.115 62.106 63.200 0.036 0.000 0.768 352 S HN 0.104 nan 8.310 nan 0.000 0.520 353 M N 2.347 121.978 119.600 0.051 0.000 3.268 353 M HA 0.226 4.829 4.480 0.204 0.000 0.249 353 M C 0.821 177.173 176.300 0.087 0.000 1.527 353 M CA -0.264 55.105 55.300 0.116 0.000 1.645 353 M CB 0.219 32.939 32.600 0.199 0.000 1.193 353 M HN 0.017 nan 8.290 nan 0.000 0.534 354 K N 1.469 121.905 120.400 0.060 0.000 2.211 354 K HA -0.101 4.341 4.320 0.204 0.000 0.203 354 K C 1.094 177.713 176.600 0.031 0.000 1.050 354 K CA 1.071 57.382 56.287 0.041 0.000 0.945 354 K CB 0.106 32.623 32.500 0.028 0.000 0.732 354 K HN 0.649 nan 8.250 nan 0.000 0.451 355 E N 0.352 120.570 120.200 0.029 0.000 2.496 355 E HA 0.219 4.692 4.350 0.204 0.000 0.200 355 E C 0.604 177.193 176.600 -0.018 0.000 1.016 355 E CA 0.104 56.508 56.400 0.006 0.000 0.962 355 E CB -0.081 29.622 29.700 0.006 0.000 1.071 355 E HN 0.148 nan 8.360 nan 0.000 0.457 356 G N 0.377 109.173 108.800 -0.007 0.000 2.750 356 G HA2 -0.160 3.922 3.960 0.204 0.000 0.228 356 G HA3 -0.160 3.922 3.960 0.204 0.000 0.228 356 G C 0.153 174.947 174.900 -0.177 0.000 1.367 356 G CA -0.544 44.526 45.100 -0.050 0.000 0.871 356 G HN 0.581 nan 8.290 nan 0.000 0.560 357 G N -1.755 106.859 108.800 -0.311 0.000 2.705 357 G HA2 0.723 4.805 3.960 0.204 0.000 0.299 357 G HA3 0.723 4.805 3.960 0.204 0.000 0.299 357 G C -0.403 174.104 174.900 -0.654 0.000 1.315 357 G CA 0.102 44.659 45.100 -0.904 0.000 1.045 357 G HN 0.807 nan 8.290 nan 0.000 0.517 358 Q N -1.199 118.047 119.800 -0.923 0.000 2.605 358 Q HA 0.277 4.739 4.340 0.204 0.000 0.296 358 Q C -1.102 174.537 176.000 -0.601 0.000 1.056 358 Q CA -0.781 54.796 55.803 -0.376 0.000 0.778 358 Q CB 2.682 31.315 28.738 -0.175 0.000 1.497 358 Q HN 0.653 nan 8.270 nan 0.000 0.443 359 E N 1.212 120.996 120.200 -0.692 0.000 2.376 359 E HA 0.092 4.564 4.350 0.204 0.000 0.266 359 E C -0.962 175.412 176.600 -0.376 0.000 1.009 359 E CA -0.322 55.529 56.400 -0.916 0.000 0.902 359 E CB 0.505 29.934 29.700 -0.451 0.000 0.972 359 E HN 0.177 nan 8.360 nan 0.000 0.439 360 L N 6.423 127.434 121.223 -0.354 0.000 2.399 360 L HA 0.365 4.827 4.340 0.204 0.000 0.266 360 L C -2.050 174.730 176.870 -0.151 0.000 1.114 360 L CA -2.377 52.347 54.840 -0.193 0.000 0.804 360 L CB 0.332 42.233 42.059 -0.264 0.000 1.146 360 L HN 0.568 nan 8.230 nan 0.000 0.451 361 P HA 0.036 nan 4.420 nan 0.000 0.267 361 P C -0.327 176.944 177.300 -0.048 0.000 1.200 361 P CA -0.339 62.733 63.100 -0.047 0.000 0.772 361 P CB 0.359 32.054 31.700 -0.008 0.000 0.855 362 L N 3.715 124.919 121.223 -0.032 0.000 2.601 362 L HA -0.023 4.440 4.340 0.204 0.000 0.277 362 L C 0.465 177.362 176.870 0.045 0.000 1.219 362 L CA -0.011 54.821 54.840 -0.013 0.000 0.915 362 L CB 0.173 42.226 42.059 -0.009 0.000 1.160 362 L HN 0.236 nan 8.230 nan 0.000 0.494 363 R N 5.086 125.627 120.500 0.068 0.000 2.296 363 R HA 0.072 4.534 4.340 0.204 0.000 0.323 363 R C 0.484 176.895 176.300 0.185 0.000 1.067 363 R CA 0.103 56.285 56.100 0.136 0.000 0.946 363 R CB 0.420 30.816 30.300 0.161 0.000 0.991 363 R HN 0.720 nan 8.270 nan 0.000 0.448 364 Q N 0.154 120.052 119.800 0.164 0.000 2.435 364 Q HA -0.006 4.456 4.340 0.204 0.000 0.207 364 Q C 0.331 176.428 176.000 0.161 0.000 0.956 364 Q CA 0.833 56.728 55.803 0.153 0.000 0.917 364 Q CB 0.568 29.376 28.738 0.116 0.000 0.997 364 Q HN 0.560 nan 8.270 nan 0.000 0.497 365 T N -2.121 112.556 114.554 0.204 0.000 2.900 365 T HA 0.249 4.721 4.350 0.204 0.000 0.303 365 T C -0.087 174.838 174.700 0.375 0.000 1.142 365 T CA -0.769 61.463 62.100 0.219 0.000 1.007 365 T CB 0.700 69.682 68.868 0.189 0.000 1.156 365 T HN -0.073 nan 8.240 nan 0.000 0.490 366 F N 2.143 122.177 119.950 0.140 0.000 2.307 366 F HA 0.093 4.748 4.527 0.212 0.000 0.301 366 F C 2.652 178.548 175.800 0.160 0.000 1.076 366 F CA 1.028 59.110 58.000 0.137 0.000 1.383 366 F CB -1.326 37.745 39.000 0.117 0.000 1.055 366 F HN 0.760 nan 8.300 nan 0.000 0.526 367 A N -0.310 122.726 122.820 0.361 0.000 2.216 367 A HA -0.139 4.304 4.320 0.204 0.000 0.214 367 A C 1.816 179.530 177.584 0.215 0.000 1.160 367 A CA 1.267 53.474 52.037 0.284 0.000 0.725 367 A CB -0.706 18.479 19.000 0.307 0.000 0.784 367 A HN 0.194 nan 8.150 nan 0.000 0.472 368 D N 0.282 120.824 120.400 0.237 0.000 2.182 368 D HA -0.140 4.623 4.640 0.204 0.000 0.201 368 D C 1.710 178.087 176.300 0.129 0.000 0.986 368 D CA 0.965 55.091 54.000 0.210 0.000 0.847 368 D CB -0.230 40.767 40.800 0.330 0.000 0.942 368 D HN 0.566 nan 8.370 nan 0.000 0.467 369 I N 0.562 121.247 120.570 0.192 0.000 2.142 369 I HA -0.166 4.127 4.170 0.204 0.000 0.240 369 I C 2.571 178.666 176.117 -0.036 0.000 1.078 369 I CA 1.365 62.718 61.300 0.087 0.000 1.343 369 I CB -0.732 37.331 38.000 0.105 0.000 1.046 369 I HN 0.045 nan 8.210 nan 0.000 0.405 370 G N 0.725 109.546 108.800 0.034 0.000 2.476 370 G HA2 -0.310 3.773 3.960 0.204 0.000 0.218 370 G HA3 -0.310 3.773 3.960 0.204 0.000 0.218 370 G C 1.860 176.747 174.900 -0.023 0.000 1.164 370 G CA 1.040 46.152 45.100 0.020 0.000 0.768 370 G HN 0.510 nan 8.290 nan 0.000 0.560 371 A N 0.054 122.864 122.820 -0.018 0.000 1.908 371 A HA -0.052 4.390 4.320 0.204 0.000 0.218 371 A C 2.543 180.034 177.584 -0.157 0.000 1.181 371 A CA 2.577 54.580 52.037 -0.057 0.000 0.627 371 A CB -0.960 18.025 19.000 -0.024 0.000 0.818 371 A HN 0.332 nan 8.150 nan 0.000 0.445 372 T N -0.426 113.949 114.554 -0.298 0.000 2.737 372 T HA -0.102 4.371 4.350 0.204 0.000 0.265 372 T C 1.899 176.425 174.700 -0.291 0.000 1.038 372 T CA 1.507 63.329 62.100 -0.463 0.000 1.144 372 T CB -0.465 67.794 68.868 -1.015 0.000 0.866 372 T HN 0.163 nan 8.240 nan 0.000 0.434 373 V N 1.857 121.650 119.914 -0.201 0.000 2.287 373 V HA -0.208 4.035 4.120 0.204 0.000 0.248 373 V C 2.908 178.992 176.094 -0.017 0.000 1.053 373 V CA 1.839 64.088 62.300 -0.084 0.000 1.027 373 V CB -1.251 30.552 31.823 -0.032 0.000 0.646 373 V HN 0.540 nan 8.190 nan 0.000 0.447 374 A N -0.694 122.107 122.820 -0.032 0.000 1.902 374 A HA -0.273 4.170 4.320 0.204 0.000 0.217 374 A C 2.316 179.881 177.584 -0.032 0.000 1.181 374 A CA 2.004 54.038 52.037 -0.004 0.000 0.623 374 A CB -0.523 18.472 19.000 -0.008 0.000 0.818 374 A HN 0.617 nan 8.150 nan 0.000 0.443 375 E N -0.094 120.054 120.200 -0.087 0.000 2.072 375 E HA -0.222 4.251 4.350 0.204 0.000 0.191 375 E C 2.060 178.573 176.600 -0.144 0.000 0.985 375 E CA 1.049 57.389 56.400 -0.100 0.000 0.801 375 E CB -0.281 29.348 29.700 -0.119 0.000 0.750 375 E HN 0.713 nan 8.360 nan 0.000 0.452 376 N N -0.169 118.391 118.700 -0.234 0.000 2.094 376 N HA -0.190 4.673 4.740 0.204 0.000 0.191 376 N C 1.233 176.460 175.510 -0.472 0.000 1.023 376 N CA 1.218 54.028 53.050 -0.400 0.000 0.857 376 N CB -0.152 37.985 38.487 -0.583 0.000 1.013 376 N HN 0.158 nan 8.380 nan 0.000 0.426 377 F N -0.174 119.668 119.950 -0.179 0.000 2.693 377 F HA 0.299 4.946 4.527 0.200 0.000 0.303 377 F C 1.615 177.366 175.800 -0.082 0.000 1.097 377 F CA 0.156 57.992 58.000 -0.273 0.000 1.330 377 F CB 0.331 38.895 39.000 -0.727 0.000 1.067 377 F HN 0.095 nan 8.300 nan 0.000 0.565 378 G N 1.604 110.445 108.800 0.070 0.000 2.249 378 G HA2 -0.257 3.826 3.960 0.204 0.000 0.273 378 G HA3 -0.257 3.826 3.960 0.204 0.000 0.273 378 G C 0.143 175.107 174.900 0.107 0.000 1.036 378 G CA 0.311 45.458 45.100 0.077 0.000 0.824 378 G HN 0.399 nan 8.290 nan 0.000 0.504 379 V N -3.527 116.448 119.914 0.101 0.000 3.234 379 V HA 0.746 4.989 4.120 0.204 0.000 0.317 379 V C 1.108 177.230 176.094 0.047 0.000 1.081 379 V CA -1.040 61.316 62.300 0.094 0.000 1.037 379 V CB 1.356 33.241 31.823 0.104 0.000 1.148 379 V HN 0.462 nan 8.190 nan 0.000 0.453 380 K N 1.974 122.396 120.400 0.038 0.000 2.491 380 K HA 0.079 4.522 4.320 0.204 0.000 0.279 380 K C 0.053 176.659 176.600 0.009 0.000 1.026 380 K CA -0.218 56.080 56.287 0.018 0.000 1.070 380 K CB 0.201 32.710 32.500 0.015 0.000 0.887 380 K HN 0.659 nan 8.250 nan 0.000 0.481 381 M N 5.896 125.494 119.600 -0.004 0.000 2.245 381 M HA 0.134 4.736 4.480 0.204 0.000 0.344 381 M C -1.781 174.511 176.300 -0.013 0.000 1.170 381 M CA -2.053 53.240 55.300 -0.012 0.000 1.135 381 M CB -0.055 32.531 32.600 -0.022 0.000 1.574 381 M HN 0.587 nan 8.290 nan 0.000 0.452 382 P HA 0.122 nan 4.420 nan 0.000 0.274 382 P C 0.246 177.500 177.300 -0.077 0.000 1.246 382 P CA -0.122 62.981 63.100 0.005 0.000 0.795 382 P CB 0.665 32.412 31.700 0.079 0.000 1.006 383 E N 0.636 120.716 120.200 -0.201 0.000 2.153 383 E HA -0.139 4.334 4.350 0.204 0.000 0.194 383 E C -0.273 175.932 176.600 -0.659 0.000 0.988 383 E CA 1.434 57.526 56.400 -0.514 0.000 0.811 383 E CB -0.420 28.804 29.700 -0.793 0.000 0.746 383 E HN 0.470 nan 8.360 nan 0.000 0.466 384 Y N -1.150 119.200 120.300 0.083 0.000 2.509 384 Y HA 0.637 5.309 4.550 0.204 0.000 0.341 384 Y C 0.560 176.514 175.900 0.090 0.000 1.038 384 Y CA -0.675 57.479 58.100 0.091 0.000 1.089 384 Y CB 2.273 40.817 38.460 0.141 0.000 1.241 384 Y HN 0.063 nan 8.280 nan 0.000 0.468 385 G N 0.539 109.475 108.800 0.227 0.000 2.674 385 G HA2 0.129 4.211 3.960 0.204 0.000 0.686 385 G HA3 0.129 4.211 3.960 0.204 0.000 0.686 385 G C -1.184 173.776 174.900 0.101 0.000 1.195 385 G CA -1.082 44.121 45.100 0.172 0.000 0.776 385 G HN 0.631 nan 8.290 nan 0.000 0.654 386 T N 1.152 115.766 114.554 0.101 0.000 2.809 386 T HA 0.625 5.098 4.350 0.204 0.000 0.284 386 T C 0.529 175.257 174.700 0.046 0.000 0.992 386 T CA 0.240 62.380 62.100 0.067 0.000 0.957 386 T CB 1.573 70.490 68.868 0.083 0.000 0.942 386 T HN 1.294 nan 8.240 nan 0.000 0.439 387 S N 2.114 117.792 115.700 -0.038 0.000 2.549 387 S HA 0.226 4.819 4.470 0.204 0.000 0.283 387 S C 0.658 175.202 174.600 -0.093 0.000 1.320 387 S CA -0.578 57.517 58.200 -0.174 0.000 1.058 387 S CB -0.145 62.950 63.200 -0.174 0.000 0.882 387 S HN 0.625 nan 8.310 nan 0.000 0.498 388 F N 3.632 123.561 119.950 -0.036 0.000 2.639 388 F HA 0.367 5.014 4.527 0.200 0.000 0.302 388 F C 1.114 176.858 175.800 -0.093 0.000 1.097 388 F CA -0.695 57.266 58.000 -0.064 0.000 1.294 388 F CB -0.309 38.650 39.000 -0.070 0.000 1.027 388 F HN 0.504 nan 8.300 nan 0.000 0.550 389 L N 1.993 123.099 121.223 -0.196 0.000 2.021 389 L HA -0.246 4.217 4.340 0.204 0.000 0.215 389 L C 1.751 178.589 176.870 -0.054 0.000 1.074 389 L CA 2.200 56.967 54.840 -0.122 0.000 0.760 389 L CB -1.025 40.935 42.059 -0.166 0.000 0.889 389 L HN 0.304 nan 8.230 nan 0.000 0.433 390 N N -1.241 117.424 118.700 -0.059 0.000 2.381 390 N HA -0.166 4.697 4.740 0.204 0.000 0.182 390 N C 1.450 176.927 175.510 -0.056 0.000 1.025 390 N CA 0.722 53.739 53.050 -0.056 0.000 0.888 390 N CB 0.015 38.475 38.487 -0.045 0.000 0.965 390 N HN 0.435 nan 8.380 nan 0.000 0.438 391 E N 0.399 120.566 120.200 -0.054 0.000 2.274 391 E HA 0.023 4.496 4.350 0.204 0.000 0.194 391 E C 0.327 176.727 176.600 -0.333 0.000 0.996 391 E CA 0.440 56.771 56.400 -0.115 0.000 0.840 391 E CB 0.243 29.894 29.700 -0.081 0.000 0.772 391 E HN 0.295 nan 8.360 nan 0.000 0.491 392 L N 0.000 121.026 121.223 -0.329 0.000 2.949 392 L HA 0.000 4.463 4.340 0.204 0.000 0.249 392 L CA 0.000 54.554 54.840 -0.476 0.000 0.813 392 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502