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 3cei_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFTLRELPFA KDSMGDFLSP VAFDFHHGKH HQTYVNNLNN LIKGTDFEKS DATA SEQUENCE SLFAILTKSS GGVFNNAAQI YNHDFYWDCL SPKATALSDE LKGALEKDFG DATA SEQUENCE SLEKFKEDFI KSATTLFGSG WNWAAYNLDT QKIEIIQTSN AQTPVTDKKV DATA SEQUENCE PLLVVDVWEH AYYIDHKNAR PVYLEKFYGH INWHFVSQCY EWAKKEGLGS DATA SEQUENCE VDYYINELVH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.984 176.300 -0.527 0.000 1.140 1 M CA 0.000 55.042 55.300 -0.429 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 F N 0.269 120.228 119.950 0.015 0.000 2.380 2 F HA 0.791 5.317 4.527 -0.001 0.000 0.321 2 F C 0.887 176.723 175.800 0.059 0.000 1.103 2 F CA -0.681 57.340 58.000 0.036 0.000 1.067 2 F CB 1.125 40.085 39.000 -0.067 0.000 1.265 2 F HN 0.357 nan 8.300 nan 0.000 0.517 3 T N 1.548 116.287 114.554 0.309 0.000 2.893 3 T HA 0.484 4.833 4.350 -0.000 0.000 0.291 3 T C -1.136 173.662 174.700 0.163 0.000 1.028 3 T CA -0.730 61.468 62.100 0.163 0.000 0.995 3 T CB 0.878 69.799 68.868 0.088 0.000 1.051 3 T HN 0.544 nan 8.240 nan 0.000 0.470 4 L N 5.678 126.916 121.223 0.026 0.000 2.540 4 L HA 0.330 4.670 4.340 -0.000 0.000 0.276 4 L C 0.855 177.688 176.870 -0.062 0.000 1.212 4 L CA 0.193 54.973 54.840 -0.100 0.000 0.893 4 L CB 0.186 42.097 42.059 -0.247 0.000 1.138 4 L HN 0.768 nan 8.230 nan 0.000 0.491 5 R N 2.954 123.418 120.500 -0.060 0.000 2.679 5 R HA 0.285 4.624 4.340 -0.000 0.000 0.269 5 R C -0.252 176.055 176.300 0.012 0.000 1.076 5 R CA -0.623 55.449 56.100 -0.047 0.000 1.160 5 R CB 0.345 30.629 30.300 -0.027 0.000 1.054 5 R HN 0.632 nan 8.270 nan 0.000 0.507 6 E N 1.186 121.333 120.200 -0.088 0.000 2.354 6 E HA 0.119 4.469 4.350 -0.000 0.000 0.269 6 E C -0.815 175.565 176.600 -0.368 0.000 1.036 6 E CA -0.647 55.646 56.400 -0.179 0.000 0.876 6 E CB 0.696 30.290 29.700 -0.177 0.000 1.009 6 E HN 0.426 nan 8.360 nan 0.000 0.416 7 L N 6.583 127.399 121.223 -0.679 0.000 2.453 7 L HA 0.181 4.520 4.340 -0.000 0.000 0.272 7 L C -1.562 174.779 176.870 -0.882 0.000 1.182 7 L CA -1.347 52.855 54.840 -1.063 0.000 0.858 7 L CB 0.655 41.864 42.059 -1.416 0.000 1.120 7 L HN 0.639 nan 8.230 nan 0.000 0.474 8 P HA 0.030 nan 4.420 nan 0.000 0.256 8 P C -0.948 176.098 177.300 -0.423 0.000 1.335 8 P CA 0.420 63.194 63.100 -0.543 0.000 0.808 8 P CB -0.250 31.266 31.700 -0.307 0.000 1.305 9 F N -2.907 116.875 119.950 -0.280 0.000 2.817 9 F HA 0.721 5.247 4.527 -0.001 0.000 0.317 9 F C -1.231 174.367 175.800 -0.337 0.000 1.168 9 F CA -2.480 55.365 58.000 -0.257 0.000 0.911 9 F CB 0.138 39.000 39.000 -0.229 0.000 1.337 9 F HN -0.189 nan 8.300 nan 0.000 0.464 10 A N 0.898 123.743 122.820 0.042 0.000 2.354 10 A HA 0.442 4.761 4.320 -0.000 0.000 0.269 10 A C 0.818 178.330 177.584 -0.119 0.000 1.109 10 A CA -0.613 51.374 52.037 -0.084 0.000 0.800 10 A CB 0.465 19.433 19.000 -0.054 0.000 1.045 10 A HN 0.849 nan 8.150 nan 0.000 0.489 11 K N 0.589 120.849 120.400 -0.233 0.000 2.360 11 K HA -0.137 4.183 4.320 -0.000 0.000 0.201 11 K C 0.215 176.822 176.600 0.012 0.000 1.046 11 K CA 1.581 57.703 56.287 -0.276 0.000 0.940 11 K CB 0.069 32.494 32.500 -0.125 0.000 0.748 11 K HN 0.866 nan 8.250 nan 0.000 0.465 12 D N -0.604 119.802 120.400 0.010 0.000 2.424 12 D HA -0.036 4.604 4.640 -0.000 0.000 0.220 12 D C 0.905 177.228 176.300 0.038 0.000 1.150 12 D CA 0.104 54.138 54.000 0.057 0.000 0.831 12 D CB 0.249 41.071 40.800 0.035 0.000 0.981 12 D HN -0.006 nan 8.370 nan 0.000 0.500 13 S N -0.711 114.990 115.700 0.002 0.000 2.593 13 S HA 0.166 4.636 4.470 -0.000 0.000 0.217 13 S C 0.953 175.524 174.600 -0.048 0.000 0.966 13 S CA -0.380 57.805 58.200 -0.026 0.000 0.914 13 S CB -0.339 62.826 63.200 -0.058 0.000 0.776 13 S HN 0.185 nan 8.310 nan 0.000 0.523 14 M N 1.390 120.982 119.600 -0.014 0.000 3.287 14 M HA 0.360 4.839 4.480 -0.000 0.000 0.336 14 M C 1.235 177.597 176.300 0.103 0.000 1.573 14 M CA -0.344 54.917 55.300 -0.066 0.000 0.609 14 M CB 1.206 33.647 32.600 -0.265 0.000 1.421 14 M HN 0.288 nan 8.290 nan 0.000 0.476 15 G N 0.715 109.587 108.800 0.120 0.000 2.501 15 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 15 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 15 G C 1.023 176.021 174.900 0.163 0.000 1.114 15 G CA 1.223 46.399 45.100 0.127 0.000 0.757 15 G HN 0.695 nan 8.290 nan 0.000 0.559 16 D N -1.015 119.527 120.400 0.236 0.000 2.349 16 D HA 0.036 4.676 4.640 -0.000 0.000 0.215 16 D C 1.522 178.068 176.300 0.411 0.000 1.016 16 D CA 0.028 54.191 54.000 0.271 0.000 0.870 16 D CB 0.000 40.956 40.800 0.259 0.000 0.917 16 D HN 0.362 nan 8.370 nan 0.000 0.524 17 F N 0.662 120.746 119.950 0.222 0.000 2.423 17 F HA 0.392 4.919 4.527 -0.001 0.000 0.269 17 F C -0.538 175.453 175.800 0.317 0.000 0.880 17 F CA -0.091 58.086 58.000 0.295 0.000 1.134 17 F CB 0.413 39.550 39.000 0.229 0.000 1.143 17 F HN -0.253 nan 8.300 nan 0.000 0.802 18 L N 1.224 122.325 121.223 -0.203 0.000 2.401 18 L HA 0.466 4.806 4.340 -0.000 0.000 0.266 18 L C -0.333 176.457 176.870 -0.134 0.000 0.991 18 L CA -0.975 53.624 54.840 -0.402 0.000 0.818 18 L CB 2.126 43.607 42.059 -0.963 0.000 1.321 18 L HN 0.207 nan 8.230 nan 0.000 0.413 19 S N 0.851 116.484 115.700 -0.110 0.000 2.687 19 S HA 0.503 4.972 4.470 -0.000 0.000 0.283 19 S C -2.186 172.513 174.600 0.164 0.000 1.170 19 S CA -1.322 56.904 58.200 0.044 0.000 1.008 19 S CB 1.746 64.956 63.200 0.016 0.000 1.026 19 S HN 0.360 nan 8.310 nan 0.000 0.541 20 P HA -0.114 nan 4.420 nan 0.000 0.216 20 P C 1.515 178.968 177.300 0.255 0.000 1.153 20 P CA 0.844 64.116 63.100 0.286 0.000 0.858 20 P CB -0.103 31.690 31.700 0.154 0.000 0.789 21 V N -0.084 119.941 119.914 0.186 0.000 2.343 21 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 21 V C 2.433 178.710 176.094 0.304 0.000 1.051 21 V CA 2.177 64.617 62.300 0.233 0.000 1.036 21 V CB -1.723 30.223 31.823 0.205 0.000 0.654 21 V HN 0.111 nan 8.190 nan 0.000 0.451 22 A N -0.406 122.508 122.820 0.156 0.000 1.908 22 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 22 A C 2.078 179.777 177.584 0.191 0.000 1.181 22 A CA 1.979 54.070 52.037 0.090 0.000 0.627 22 A CB -0.767 18.145 19.000 -0.145 0.000 0.818 22 A HN 0.502 nan 8.150 nan 0.000 0.445 23 F N 0.422 120.518 119.950 0.242 0.000 2.134 23 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 23 F C 2.201 178.119 175.800 0.196 0.000 1.097 23 F CA 1.278 59.402 58.000 0.206 0.000 1.264 23 F CB -0.257 38.773 39.000 0.049 0.000 1.001 23 F HN 0.188 nan 8.300 nan 0.000 0.479 24 D N -0.017 120.570 120.400 0.313 0.000 2.133 24 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 24 D C 2.081 178.401 176.300 0.034 0.000 0.997 24 D CA 1.590 55.653 54.000 0.105 0.000 0.840 24 D CB -0.615 40.160 40.800 -0.041 0.000 0.947 24 D HN 0.213 nan 8.370 nan 0.000 0.452 25 F N -0.207 119.848 119.950 0.176 0.000 2.149 25 F HA -0.023 4.504 4.527 -0.000 0.000 0.294 25 F C 2.547 178.532 175.800 0.308 0.000 1.095 25 F CA 1.024 59.120 58.000 0.159 0.000 1.276 25 F CB -0.446 38.628 39.000 0.123 0.000 1.023 25 F HN 0.107 nan 8.300 nan 0.000 0.480 26 H N -1.666 117.691 119.070 0.479 0.000 2.293 26 H HA -0.207 4.349 4.556 -0.000 0.000 0.300 26 H C 2.489 178.167 175.328 0.582 0.000 1.082 26 H CA 1.768 58.120 56.048 0.507 0.000 1.308 26 H CB -0.113 30.021 29.762 0.620 0.000 1.375 26 H HN 0.230 nan 8.280 nan 0.000 0.495 27 H N -0.396 119.014 119.070 0.567 0.000 2.294 27 H HA -0.041 4.515 4.556 -0.000 0.000 0.306 27 H C 2.311 177.754 175.328 0.191 0.000 1.065 27 H CA 1.263 57.543 56.048 0.387 0.000 1.343 27 H CB -0.429 29.312 29.762 -0.034 0.000 1.396 27 H HN 0.482 nan 8.280 nan 0.000 0.506 28 G N 0.259 109.118 108.800 0.099 0.000 2.479 28 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 28 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 28 G C 1.620 176.438 174.900 -0.137 0.000 1.115 28 G CA 0.772 45.824 45.100 -0.081 0.000 0.757 28 G HN 0.392 nan 8.290 nan 0.000 0.560 29 K N -1.724 118.625 120.400 -0.086 0.000 2.354 29 K HA 0.207 4.527 4.320 -0.000 0.000 0.210 29 K C 2.130 178.588 176.600 -0.236 0.000 1.184 29 K CA -0.215 55.962 56.287 -0.184 0.000 0.880 29 K CB -0.076 32.286 32.500 -0.230 0.000 1.328 29 K HN 0.085 nan 8.250 nan 0.000 0.466 30 H N 0.578 119.563 119.070 -0.142 0.000 2.270 30 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 30 H C 2.124 177.218 175.328 -0.389 0.000 1.077 30 H CA 1.928 57.757 56.048 -0.364 0.000 1.294 30 H CB -0.297 29.210 29.762 -0.424 0.000 1.371 30 H HN 0.343 nan 8.280 nan 0.000 0.491 31 H N 0.305 119.307 119.070 -0.113 0.000 2.319 31 H HA -0.194 4.361 4.556 -0.000 0.000 0.299 31 H C 2.574 177.860 175.328 -0.071 0.000 1.092 31 H CA 1.425 57.439 56.048 -0.056 0.000 1.302 31 H CB 0.365 30.181 29.762 0.091 0.000 1.373 31 H HN 0.182 nan 8.280 nan 0.000 0.497 32 Q N 0.186 119.935 119.800 -0.084 0.000 2.112 32 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 32 Q C 2.212 178.152 176.000 -0.100 0.000 0.987 32 Q CA 2.438 58.151 55.803 -0.150 0.000 0.858 32 Q CB -0.470 28.157 28.738 -0.185 0.000 0.905 32 Q HN 0.365 nan 8.270 nan 0.000 0.420 33 T N -0.165 114.285 114.554 -0.172 0.000 2.867 33 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 33 T C 0.980 175.614 174.700 -0.109 0.000 1.057 33 T CA 1.278 63.261 62.100 -0.194 0.000 1.136 33 T CB -0.343 68.330 68.868 -0.325 0.000 0.874 33 T HN 0.336 nan 8.240 nan 0.000 0.466 34 Y N 0.835 121.137 120.300 0.004 0.000 2.263 34 Y HA -0.014 4.535 4.550 -0.001 0.000 0.292 34 Y C 2.498 178.409 175.900 0.018 0.000 1.130 34 Y CA -0.312 57.798 58.100 0.016 0.000 1.179 34 Y CB -1.041 37.439 38.460 0.033 0.000 0.998 34 Y HN 0.014 nan 8.280 nan 0.000 0.532 35 V N 0.535 120.559 119.914 0.183 0.000 2.261 35 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 35 V C 1.981 178.139 176.094 0.106 0.000 1.047 35 V CA 2.150 64.522 62.300 0.121 0.000 1.015 35 V CB -0.663 31.205 31.823 0.076 0.000 0.642 35 V HN 0.382 nan 8.190 nan 0.000 0.446 36 N N 0.797 119.533 118.700 0.059 0.000 2.149 36 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 36 N C 1.633 177.178 175.510 0.058 0.000 1.019 36 N CA 1.400 54.476 53.050 0.044 0.000 0.857 36 N CB -0.626 37.862 38.487 0.001 0.000 0.997 36 N HN 0.461 nan 8.380 nan 0.000 0.426 37 N N 0.616 119.356 118.700 0.066 0.000 2.142 37 N HA -0.089 4.650 4.740 -0.000 0.000 0.186 37 N C 1.737 177.297 175.510 0.084 0.000 1.023 37 N CA 0.377 53.472 53.050 0.075 0.000 0.852 37 N CB -0.475 38.072 38.487 0.100 0.000 0.998 37 N HN 0.183 nan 8.380 nan 0.000 0.424 38 L N 1.810 123.089 121.223 0.093 0.000 1.994 38 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 38 L C 1.611 178.559 176.870 0.130 0.000 1.071 38 L CA 1.636 56.525 54.840 0.082 0.000 0.745 38 L CB -0.898 41.183 42.059 0.037 0.000 0.892 38 L HN 0.053 nan 8.230 nan 0.000 0.431 39 N N 0.447 119.244 118.700 0.161 0.000 2.061 39 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 39 N C 1.622 177.188 175.510 0.094 0.000 1.030 39 N CA 2.086 55.222 53.050 0.144 0.000 0.856 39 N CB -0.748 37.807 38.487 0.113 0.000 1.023 39 N HN 0.584 nan 8.380 nan 0.000 0.424 40 N N 0.336 119.082 118.700 0.076 0.000 2.188 40 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 40 N C 1.692 177.242 175.510 0.066 0.000 1.018 40 N CA 0.427 53.513 53.050 0.060 0.000 0.858 40 N CB -0.022 38.493 38.487 0.047 0.000 0.989 40 N HN 0.163 nan 8.380 nan 0.000 0.426 41 L N 0.998 122.266 121.223 0.074 0.000 2.156 41 L HA -0.022 4.317 4.340 -0.000 0.000 0.208 41 L C 2.230 179.159 176.870 0.098 0.000 1.095 41 L CA 0.743 55.628 54.840 0.076 0.000 0.770 41 L CB -0.359 41.737 42.059 0.062 0.000 0.914 41 L HN 0.317 nan 8.230 nan 0.000 0.439 42 I N -3.802 116.839 120.570 0.118 0.000 2.876 42 I HA -0.012 4.158 4.170 -0.000 0.000 0.264 42 I C 1.124 177.324 176.117 0.139 0.000 1.204 42 I CA 0.043 61.444 61.300 0.169 0.000 1.485 42 I CB -0.265 37.864 38.000 0.215 0.000 1.103 42 I HN -0.093 nan 8.210 nan 0.000 0.446 43 K N 3.343 123.801 120.400 0.098 0.000 2.440 43 K HA 0.001 4.320 4.320 -0.000 0.000 0.275 43 K C 1.016 177.656 176.600 0.067 0.000 1.082 43 K CA 1.173 57.502 56.287 0.069 0.000 1.135 43 K CB -0.318 32.212 32.500 0.051 0.000 0.864 43 K HN 0.668 nan 8.250 nan 0.000 0.479 44 G N 2.719 111.554 108.800 0.058 0.000 2.149 44 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.235 44 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.235 44 G C 0.181 175.116 174.900 0.060 0.000 1.018 44 G CA 0.704 45.834 45.100 0.049 0.000 0.728 44 G HN 0.831 nan 8.290 nan 0.000 0.508 45 T N -4.344 110.260 114.554 0.085 0.000 2.831 45 T HA 0.614 4.964 4.350 -0.000 0.000 0.287 45 T C 0.536 175.263 174.700 0.045 0.000 1.070 45 T CA 0.318 62.474 62.100 0.095 0.000 1.010 45 T CB 1.577 70.563 68.868 0.198 0.000 1.264 45 T HN -0.177 nan 8.240 nan 0.000 0.532 46 D N -0.605 119.757 120.400 -0.064 0.000 2.311 46 D HA 0.056 4.696 4.640 -0.000 0.000 0.212 46 D C 0.718 176.818 176.300 -0.332 0.000 0.972 46 D CA 1.270 55.104 54.000 -0.275 0.000 0.887 46 D CB -0.322 40.174 40.800 -0.506 0.000 0.915 46 D HN 0.552 nan 8.370 nan 0.000 0.497 47 F N -0.571 119.414 119.950 0.058 0.000 2.721 47 F HA 0.211 4.738 4.527 -0.001 0.000 0.301 47 F C 1.927 177.774 175.800 0.078 0.000 1.096 47 F CA -0.221 57.827 58.000 0.080 0.000 1.308 47 F CB -0.078 38.983 39.000 0.101 0.000 1.086 47 F HN -0.147 nan 8.300 nan 0.000 0.587 48 E N 1.581 121.905 120.200 0.206 0.000 2.301 48 E HA -0.239 4.111 4.350 -0.000 0.000 0.202 48 E C 1.213 177.849 176.600 0.060 0.000 1.017 48 E CA 1.542 58.014 56.400 0.120 0.000 0.831 48 E CB -0.006 29.737 29.700 0.071 0.000 0.742 48 E HN 0.367 nan 8.360 nan 0.000 0.491 49 K N -0.394 120.047 120.400 0.069 0.000 2.477 49 K HA 0.193 4.513 4.320 -0.000 0.000 0.208 49 K C -0.299 176.345 176.600 0.073 0.000 1.117 49 K CA -0.197 56.106 56.287 0.027 0.000 1.039 49 K CB 1.273 33.779 32.500 0.011 0.000 0.937 49 K HN -0.088 nan 8.250 nan 0.000 0.570 50 S N 1.617 117.414 115.700 0.163 0.000 2.600 50 S HA 0.088 4.557 4.470 -0.000 0.000 0.265 50 S C 0.466 175.239 174.600 0.288 0.000 1.325 50 S CA -0.573 57.764 58.200 0.228 0.000 1.002 50 S CB 1.089 64.499 63.200 0.348 0.000 0.921 50 S HN 0.341 nan 8.310 nan 0.000 0.554 51 S N 0.829 116.704 115.700 0.291 0.000 2.632 51 S HA 0.303 4.773 4.470 -0.000 0.000 0.267 51 S C 0.967 175.788 174.600 0.368 0.000 1.276 51 S CA -0.749 57.662 58.200 0.351 0.000 0.998 51 S CB 0.409 63.782 63.200 0.288 0.000 0.953 51 S HN 0.515 nan 8.310 nan 0.000 0.547 52 L N 1.118 122.530 121.223 0.315 0.000 2.046 52 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 52 L C 2.031 178.921 176.870 0.033 0.000 1.077 52 L CA 1.758 56.568 54.840 -0.050 0.000 0.747 52 L CB -1.246 40.624 42.059 -0.316 0.000 0.896 52 L HN 0.872 nan 8.230 nan 0.000 0.432 53 F N 0.067 120.038 119.950 0.035 0.000 2.126 53 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 53 F C 2.235 178.062 175.800 0.045 0.000 1.096 53 F CA 1.635 59.646 58.000 0.018 0.000 1.255 53 F CB -0.518 38.519 39.000 0.062 0.000 0.997 53 F HN 0.163 nan 8.300 nan 0.000 0.479 54 A N 1.029 123.990 122.820 0.235 0.000 1.835 54 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 54 A C 2.266 179.924 177.584 0.125 0.000 1.199 54 A CA 2.140 54.296 52.037 0.198 0.000 0.615 54 A CB -1.314 17.853 19.000 0.278 0.000 0.838 54 A HN 0.469 nan 8.150 nan 0.000 0.444 55 I N -0.674 119.988 120.570 0.154 0.000 2.208 55 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 55 I C 2.476 178.535 176.117 -0.096 0.000 1.097 55 I CA 1.430 62.730 61.300 0.000 0.000 1.363 55 I CB -0.453 37.470 38.000 -0.129 0.000 1.051 55 I HN 0.410 nan 8.210 nan 0.000 0.413 56 L N 1.064 122.199 121.223 -0.147 0.000 2.012 56 L HA -0.221 4.118 4.340 -0.000 0.000 0.210 56 L C 2.641 179.470 176.870 -0.069 0.000 1.073 56 L CA 2.677 57.420 54.840 -0.160 0.000 0.748 56 L CB -1.020 40.850 42.059 -0.314 0.000 0.891 56 L HN 0.447 nan 8.230 nan 0.000 0.431 57 T N -4.595 109.801 114.554 -0.262 0.000 3.088 57 T HA -0.007 4.343 4.350 -0.000 0.000 0.259 57 T C 1.616 176.265 174.700 -0.086 0.000 1.122 57 T CA 0.943 62.897 62.100 -0.244 0.000 1.095 57 T CB -0.128 68.466 68.868 -0.456 0.000 0.930 57 T HN 0.415 nan 8.240 nan 0.000 0.508 58 K N 1.150 121.557 120.400 0.012 0.000 2.436 58 K HA 0.234 4.554 4.320 -0.000 0.000 0.198 58 K C 1.354 178.045 176.600 0.151 0.000 1.174 58 K CA 0.244 56.594 56.287 0.106 0.000 0.951 58 K CB 0.660 33.291 32.500 0.219 0.000 1.040 58 K HN 0.421 nan 8.250 nan 0.000 0.536 59 S N 0.738 116.495 115.700 0.095 0.000 2.652 59 S HA 0.427 4.897 4.470 -0.000 0.000 0.267 59 S C 0.294 174.906 174.600 0.018 0.000 1.201 59 S CA -0.278 57.927 58.200 0.009 0.000 0.996 59 S CB 1.174 64.144 63.200 -0.384 0.000 1.054 59 S HN 0.205 nan 8.310 nan 0.000 0.561 60 S N -1.895 113.826 115.700 0.036 0.000 2.661 60 S HA 0.778 5.248 4.470 -0.000 0.000 0.268 60 S C 0.427 175.084 174.600 0.096 0.000 1.162 60 S CA -0.364 57.842 58.200 0.010 0.000 0.817 60 S CB 0.277 63.444 63.200 -0.055 0.000 1.141 60 S HN 2.471 nan 8.310 nan 0.000 0.477 61 G N 0.642 109.499 108.800 0.094 0.000 2.552 61 G HA2 0.017 3.977 3.960 -0.000 0.000 0.265 61 G HA3 0.017 3.977 3.960 -0.000 0.000 0.265 61 G C 0.961 175.948 174.900 0.144 0.000 1.234 61 G CA 0.581 45.745 45.100 0.107 0.000 0.944 61 G HN 1.976 nan 8.290 nan 0.000 0.568 62 G N -1.014 107.849 108.800 0.105 0.000 2.418 62 G HA2 0.073 4.033 3.960 -0.000 0.000 0.217 62 G HA3 0.073 4.033 3.960 -0.000 0.000 0.217 62 G C 1.936 176.872 174.900 0.061 0.000 1.158 62 G CA 2.455 47.613 45.100 0.097 0.000 0.771 62 G HN 1.368 nan 8.290 nan 0.000 0.545 63 V N 0.405 120.335 119.914 0.027 0.000 2.324 63 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 63 V C 2.330 178.375 176.094 -0.081 0.000 1.060 63 V CA 2.082 64.345 62.300 -0.063 0.000 1.042 63 V CB -0.595 31.125 31.823 -0.172 0.000 0.650 63 V HN 0.409 nan 8.190 nan 0.000 0.450 64 F N 1.571 121.442 119.950 -0.132 0.000 2.113 64 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 64 F C 2.328 178.081 175.800 -0.079 0.000 1.103 64 F CA 1.863 59.788 58.000 -0.125 0.000 1.248 64 F CB -0.513 38.434 39.000 -0.090 0.000 0.999 64 F HN 0.157 nan 8.300 nan 0.000 0.475 65 N N 1.196 119.871 118.700 -0.042 0.000 2.037 65 N HA -0.257 4.483 4.740 -0.000 0.000 0.196 65 N C 1.590 176.945 175.510 -0.257 0.000 1.034 65 N CA 1.847 54.839 53.050 -0.096 0.000 0.861 65 N CB -0.920 37.634 38.487 0.112 0.000 1.039 65 N HN 0.426 nan 8.380 nan 0.000 0.427 66 N N 0.744 119.357 118.700 -0.145 0.000 2.142 66 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 66 N C 1.702 177.061 175.510 -0.251 0.000 1.023 66 N CA 1.178 54.151 53.050 -0.128 0.000 0.852 66 N CB -0.274 38.233 38.487 0.034 0.000 0.998 66 N HN 0.243 nan 8.380 nan 0.000 0.424 67 A N 1.473 124.107 122.820 -0.309 0.000 1.865 67 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 67 A C 2.443 179.795 177.584 -0.387 0.000 1.191 67 A CA 2.083 53.905 52.037 -0.358 0.000 0.623 67 A CB -0.907 17.875 19.000 -0.363 0.000 0.826 67 A HN 0.334 nan 8.150 nan 0.000 0.444 68 A N -1.377 121.069 122.820 -0.623 0.000 1.877 68 A HA -0.202 4.117 4.320 -0.000 0.000 0.216 68 A C 2.120 179.492 177.584 -0.352 0.000 1.186 68 A CA 1.759 53.454 52.037 -0.570 0.000 0.620 68 A CB -0.565 17.801 19.000 -1.057 0.000 0.822 68 A HN 0.487 nan 8.150 nan 0.000 0.443 69 Q N -0.251 119.279 119.800 -0.449 0.000 2.135 69 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 69 Q C 2.110 178.021 176.000 -0.147 0.000 0.981 69 Q CA 1.501 57.027 55.803 -0.462 0.000 0.856 69 Q CB -0.503 27.431 28.738 -1.340 0.000 0.902 69 Q HN 0.801 nan 8.270 nan 0.000 0.425 70 I N -0.384 120.132 120.570 -0.090 0.000 2.226 70 I HA -0.301 3.868 4.170 -0.000 0.000 0.245 70 I C 2.292 178.547 176.117 0.230 0.000 1.100 70 I CA 1.284 62.694 61.300 0.184 0.000 1.374 70 I CB -0.408 37.638 38.000 0.076 0.000 1.057 70 I HN 0.143 nan 8.210 nan 0.000 0.413 71 Y N 2.480 122.778 120.300 -0.003 0.000 2.133 71 Y HA -0.262 4.288 4.550 -0.000 0.000 0.287 71 Y C 2.421 178.361 175.900 0.068 0.000 1.134 71 Y CA 1.660 59.817 58.100 0.095 0.000 1.133 71 Y CB -0.520 37.948 38.460 0.013 0.000 0.987 71 Y HN 0.169 nan 8.280 nan 0.000 0.502 72 N N -0.085 118.369 118.700 -0.409 0.000 2.061 72 N HA -0.227 4.513 4.740 -0.000 0.000 0.193 72 N C 1.614 176.666 175.510 -0.764 0.000 1.030 72 N CA 2.175 54.673 53.050 -0.920 0.000 0.856 72 N CB -0.881 36.492 38.487 -1.857 0.000 1.023 72 N HN 0.567 nan 8.380 nan 0.000 0.424 73 H N 0.659 119.451 119.070 -0.464 0.000 2.357 73 H HA -0.002 4.553 4.556 -0.000 0.000 0.301 73 H C 1.488 176.622 175.328 -0.323 0.000 1.082 73 H CA 1.302 57.065 56.048 -0.474 0.000 1.342 73 H CB -0.100 29.142 29.762 -0.866 0.000 1.389 73 H HN 0.196 nan 8.280 nan 0.000 0.511 74 D N 0.037 120.540 120.400 0.171 0.000 2.104 74 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 74 D C 1.976 178.456 176.300 0.299 0.000 0.994 74 D CA 1.008 55.270 54.000 0.437 0.000 0.830 74 D CB -0.503 40.584 40.800 0.479 0.000 0.959 74 D HN 0.256 nan 8.370 nan 0.000 0.452 75 F N 0.442 120.380 119.950 -0.020 0.000 2.134 75 F HA -0.236 4.291 4.527 -0.000 0.000 0.299 75 F C 2.322 178.132 175.800 0.016 0.000 1.097 75 F CA 0.995 58.976 58.000 -0.032 0.000 1.264 75 F CB -0.437 38.377 39.000 -0.310 0.000 1.001 75 F HN -0.074 nan 8.300 nan 0.000 0.479 76 Y N -0.457 119.781 120.300 -0.102 0.000 2.128 76 Y HA -0.293 4.257 4.550 -0.000 0.000 0.284 76 Y C 2.024 177.907 175.900 -0.029 0.000 1.154 76 Y CA 1.860 59.888 58.100 -0.120 0.000 1.149 76 Y CB -1.209 37.080 38.460 -0.285 0.000 0.976 76 Y HN 0.181 nan 8.280 nan 0.000 0.505 77 W N 0.739 122.084 121.300 0.075 0.000 2.338 77 W HA -0.224 4.436 4.660 -0.000 0.000 0.304 77 W C 2.102 178.567 176.519 -0.091 0.000 1.212 77 W CA 0.736 58.088 57.345 0.011 0.000 1.264 77 W CB -0.301 29.179 29.460 0.034 0.000 1.142 77 W HN 0.043 nan 8.180 nan 0.000 0.512 78 D N -0.660 119.663 120.400 -0.128 0.000 2.310 78 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 78 D C 1.682 177.550 176.300 -0.721 0.000 0.965 78 D CA 0.931 54.555 54.000 -0.626 0.000 0.879 78 D CB -0.335 39.640 40.800 -1.375 0.000 0.921 78 D HN 0.184 nan 8.370 nan 0.000 0.510 79 C N 0.448 119.493 119.300 -0.424 0.000 2.562 79 C HA 0.164 4.624 4.460 -0.000 0.000 0.266 79 C C 1.131 175.963 174.990 -0.264 0.000 1.382 79 C CA -0.367 58.511 59.018 -0.234 0.000 1.742 79 C CB -0.897 26.809 27.740 -0.057 0.000 1.812 79 C HN 0.153 nan 8.230 nan 0.000 0.559 80 L N 0.443 121.571 121.223 -0.159 0.000 2.334 80 L HA 0.536 4.876 4.340 -0.000 0.000 0.275 80 L C 0.042 176.812 176.870 -0.166 0.000 1.036 80 L CA 0.256 54.986 54.840 -0.184 0.000 0.807 80 L CB 1.390 43.419 42.059 -0.049 0.000 1.231 80 L HN -0.004 nan 8.230 nan 0.000 0.438 81 S N 1.655 117.213 115.700 -0.237 0.000 2.546 81 S HA 0.466 4.936 4.470 -0.000 0.000 0.272 81 S C -2.308 172.224 174.600 -0.114 0.000 1.140 81 S CA -1.088 57.018 58.200 -0.157 0.000 0.920 81 S CB 2.084 65.236 63.200 -0.081 0.000 1.083 81 S HN 0.278 nan 8.310 nan 0.000 0.476 82 P HA -0.017 nan 4.420 nan 0.000 0.215 82 P C -0.541 176.818 177.300 0.098 0.000 1.157 82 P CA 1.343 64.412 63.100 -0.051 0.000 0.868 82 P CB 0.145 31.812 31.700 -0.055 0.000 0.788 83 K N -0.699 119.723 120.400 0.037 0.000 2.259 83 K HA 0.625 4.944 4.320 -0.000 0.000 0.249 83 K C -0.416 176.184 176.600 0.000 0.000 0.942 83 K CA -1.074 55.226 56.287 0.021 0.000 0.816 83 K CB 1.904 34.408 32.500 0.008 0.000 1.155 83 K HN -0.138 nan 8.250 nan 0.000 0.428 84 A N 1.455 124.268 122.820 -0.013 0.000 2.498 84 A HA 0.262 4.582 4.320 -0.000 0.000 0.239 84 A C 0.180 177.789 177.584 0.042 0.000 1.068 84 A CA 0.118 52.161 52.037 0.010 0.000 0.766 84 A CB -0.174 18.831 19.000 0.008 0.000 1.003 84 A HN 0.739 nan 8.150 nan 0.000 0.497 85 T N -0.926 113.690 114.554 0.103 0.000 2.916 85 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 85 T C -0.144 174.658 174.700 0.169 0.000 1.055 85 T CA -0.137 62.032 62.100 0.116 0.000 1.009 85 T CB 1.663 70.616 68.868 0.141 0.000 1.118 85 T HN 1.516 nan 8.240 nan 0.000 0.497 86 A N 1.381 124.272 122.820 0.119 0.000 2.293 86 A HA 0.720 5.040 4.320 -0.000 0.000 0.302 86 A C -0.354 177.279 177.584 0.080 0.000 1.119 86 A CA -0.795 51.277 52.037 0.058 0.000 0.823 86 A CB 0.033 19.044 19.000 0.018 0.000 1.097 86 A HN 0.743 nan 8.150 nan 0.000 0.491 87 L N 1.345 122.534 121.223 -0.057 0.000 2.395 87 L HA 0.332 4.672 4.340 -0.000 0.000 0.269 87 L C 1.263 178.106 176.870 -0.045 0.000 1.133 87 L CA 0.428 55.225 54.840 -0.071 0.000 0.812 87 L CB 1.112 42.998 42.059 -0.288 0.000 1.125 87 L HN 0.810 nan 8.230 nan 0.000 0.452 88 S N -0.092 115.591 115.700 -0.028 0.000 2.593 88 S HA 0.103 4.573 4.470 -0.000 0.000 0.269 88 S C 0.547 175.125 174.600 -0.036 0.000 1.334 88 S CA -0.537 57.652 58.200 -0.017 0.000 1.015 88 S CB 0.646 63.839 63.200 -0.011 0.000 0.912 88 S HN 0.628 nan 8.310 nan 0.000 0.541 89 D N 1.250 121.638 120.400 -0.019 0.000 2.178 89 D HA -0.066 4.574 4.640 -0.000 0.000 0.201 89 D C 1.889 178.181 176.300 -0.014 0.000 0.980 89 D CA 1.769 55.754 54.000 -0.025 0.000 0.842 89 D CB -0.165 40.629 40.800 -0.010 0.000 0.948 89 D HN 0.857 nan 8.370 nan 0.000 0.472 90 E N 0.181 120.397 120.200 0.027 0.000 2.051 90 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 90 E C 1.953 178.574 176.600 0.035 0.000 0.991 90 E CA 0.496 56.953 56.400 0.095 0.000 0.799 90 E CB -0.214 29.601 29.700 0.191 0.000 0.748 90 E HN 0.164 nan 8.360 nan 0.000 0.449 91 L N 1.784 122.971 121.223 -0.060 0.000 2.017 91 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 91 L C 2.353 179.046 176.870 -0.294 0.000 1.073 91 L CA 1.958 56.592 54.840 -0.344 0.000 0.745 91 L CB -0.341 41.579 42.059 -0.232 0.000 0.894 91 L HN -0.014 nan 8.230 nan 0.000 0.432 92 K N -0.836 119.444 120.400 -0.200 0.000 2.009 92 K HA -0.153 4.166 4.320 -0.000 0.000 0.210 92 K C 2.013 178.530 176.600 -0.138 0.000 1.049 92 K CA 1.676 57.846 56.287 -0.196 0.000 0.929 92 K CB -0.801 31.603 32.500 -0.160 0.000 0.714 92 K HN 0.454 nan 8.250 nan 0.000 0.440 93 G N 0.312 109.060 108.800 -0.088 0.000 2.446 93 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 93 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 93 G C 1.626 176.499 174.900 -0.046 0.000 1.168 93 G CA 1.062 46.135 45.100 -0.045 0.000 0.771 93 G HN 0.485 nan 8.290 nan 0.000 0.551 94 A N 0.447 123.218 122.820 -0.083 0.000 1.908 94 A HA 0.052 4.371 4.320 -0.000 0.000 0.218 94 A C 2.462 180.000 177.584 -0.078 0.000 1.181 94 A CA 1.422 53.407 52.037 -0.085 0.000 0.627 94 A CB -0.396 18.442 19.000 -0.269 0.000 0.818 94 A HN 0.374 nan 8.150 nan 0.000 0.445 95 L N -0.881 120.260 121.223 -0.137 0.000 2.056 95 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 95 L C 2.569 179.502 176.870 0.104 0.000 1.078 95 L CA 1.509 56.323 54.840 -0.043 0.000 0.749 95 L CB -0.581 41.304 42.059 -0.290 0.000 0.901 95 L HN 0.480 nan 8.230 nan 0.000 0.433 96 E N 0.086 120.298 120.200 0.020 0.000 2.150 96 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 96 E C 2.052 178.681 176.600 0.048 0.000 0.985 96 E CA 0.932 57.361 56.400 0.048 0.000 0.814 96 E CB 0.015 29.718 29.700 0.005 0.000 0.752 96 E HN 0.361 nan 8.360 nan 0.000 0.466 97 K N 1.001 121.412 120.400 0.019 0.000 2.031 97 K HA -0.149 4.170 4.320 -0.000 0.000 0.205 97 K C 1.300 177.876 176.600 -0.039 0.000 1.049 97 K CA 1.565 57.852 56.287 0.000 0.000 0.939 97 K CB 0.184 32.686 32.500 0.004 0.000 0.717 97 K HN -0.065 nan 8.250 nan 0.000 0.438 98 D N -0.741 119.611 120.400 -0.080 0.000 2.317 98 D HA -0.055 4.585 4.640 -0.000 0.000 0.211 98 D C 0.668 176.604 176.300 -0.606 0.000 0.966 98 D CA 0.867 54.675 54.000 -0.320 0.000 0.876 98 D CB 0.232 40.810 40.800 -0.371 0.000 0.927 98 D HN 0.246 nan 8.370 nan 0.000 0.519 99 F N -1.513 118.486 119.950 0.081 0.000 2.856 99 F HA 0.316 4.843 4.527 -0.000 0.000 0.338 99 F C 1.856 177.711 175.800 0.092 0.000 1.100 99 F CA 0.173 58.251 58.000 0.129 0.000 1.150 99 F CB 1.187 40.337 39.000 0.250 0.000 1.101 99 F HN 0.015 nan 8.300 nan 0.000 0.548 100 G N 0.684 109.586 108.800 0.170 0.000 2.527 100 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.218 100 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.218 100 G C 0.262 175.223 174.900 0.102 0.000 1.177 100 G CA 0.167 45.335 45.100 0.113 0.000 0.695 100 G HN 0.853 nan 8.290 nan 0.000 0.517 101 S N -1.171 114.614 115.700 0.142 0.000 2.595 101 S HA 0.654 5.124 4.470 -0.000 0.000 0.270 101 S C 0.790 175.462 174.600 0.119 0.000 1.145 101 S CA -0.036 58.219 58.200 0.091 0.000 0.825 101 S CB 0.977 64.212 63.200 0.058 0.000 1.107 101 S HN 0.682 nan 8.310 nan 0.000 0.461 102 L N 0.667 121.921 121.223 0.052 0.000 2.046 102 L HA -0.102 4.237 4.340 -0.000 0.000 0.208 102 L C 2.397 179.327 176.870 0.101 0.000 1.077 102 L CA 1.706 56.579 54.840 0.054 0.000 0.747 102 L CB -0.812 41.209 42.059 -0.063 0.000 0.896 102 L HN 0.732 nan 8.230 nan 0.000 0.432 103 E N 0.160 120.387 120.200 0.044 0.000 2.110 103 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 103 E C 2.031 178.636 176.600 0.009 0.000 0.988 103 E CA 0.991 57.395 56.400 0.008 0.000 0.804 103 E CB -0.129 29.568 29.700 -0.005 0.000 0.745 103 E HN 0.173 nan 8.360 nan 0.000 0.458 104 K N 0.028 120.470 120.400 0.069 0.000 2.103 104 K HA -0.053 4.266 4.320 -0.000 0.000 0.204 104 K C 1.708 178.359 176.600 0.085 0.000 1.052 104 K CA 0.678 57.017 56.287 0.088 0.000 0.945 104 K CB -0.449 32.141 32.500 0.150 0.000 0.722 104 K HN 0.147 nan 8.250 nan 0.000 0.443 105 F N 1.700 121.632 119.950 -0.030 0.000 2.102 105 F HA -0.150 4.377 4.527 -0.001 0.000 0.298 105 F C 2.006 177.737 175.800 -0.115 0.000 1.105 105 F CA 2.070 59.922 58.000 -0.247 0.000 1.239 105 F CB -0.437 38.391 39.000 -0.287 0.000 0.991 105 F HN 0.042 nan 8.300 nan 0.000 0.474 106 K N 0.482 120.745 120.400 -0.228 0.000 2.020 106 K HA -0.308 4.011 4.320 -0.000 0.000 0.212 106 K C 2.260 178.617 176.600 -0.405 0.000 1.050 106 K CA 2.100 58.078 56.287 -0.513 0.000 0.929 106 K CB -0.619 31.501 32.500 -0.634 0.000 0.714 106 K HN 0.502 nan 8.250 nan 0.000 0.443 107 E N 0.219 120.270 120.200 -0.249 0.000 2.070 107 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 107 E C 1.558 178.074 176.600 -0.140 0.000 1.004 107 E CA 2.070 58.373 56.400 -0.162 0.000 0.805 107 E CB -0.037 29.611 29.700 -0.086 0.000 0.744 107 E HN 0.379 nan 8.360 nan 0.000 0.451 108 D N -0.365 119.952 120.400 -0.139 0.000 2.117 108 D HA -0.148 4.491 4.640 -0.000 0.000 0.198 108 D C 1.636 177.838 176.300 -0.163 0.000 0.982 108 D CA 0.744 54.684 54.000 -0.099 0.000 0.828 108 D CB -0.434 40.363 40.800 -0.006 0.000 0.967 108 D HN 0.217 nan 8.370 nan 0.000 0.464 109 F N 1.285 120.955 119.950 -0.466 0.000 2.075 109 F HA -0.104 4.423 4.527 -0.000 0.000 0.297 109 F C 2.204 177.885 175.800 -0.198 0.000 1.113 109 F CA 1.163 58.926 58.000 -0.395 0.000 1.218 109 F CB -0.197 38.419 39.000 -0.639 0.000 0.984 109 F HN -0.147 nan 8.300 nan 0.000 0.472 110 I N 0.415 120.971 120.570 -0.022 0.000 2.179 110 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 110 I C 2.554 178.589 176.117 -0.137 0.000 1.088 110 I CA 1.702 62.966 61.300 -0.060 0.000 1.357 110 I CB -0.617 37.338 38.000 -0.076 0.000 1.051 110 I HN 0.157 nan 8.210 nan 0.000 0.409 111 K N 0.634 120.958 120.400 -0.125 0.000 2.063 111 K HA -0.240 4.080 4.320 -0.000 0.000 0.208 111 K C 2.322 178.855 176.600 -0.113 0.000 1.048 111 K CA 1.989 58.216 56.287 -0.099 0.000 0.928 111 K CB -0.147 32.311 32.500 -0.070 0.000 0.713 111 K HN 0.144 nan 8.250 nan 0.000 0.442 112 S N -0.223 115.384 115.700 -0.154 0.000 2.382 112 S HA -0.087 4.383 4.470 -0.000 0.000 0.228 112 S C 1.918 176.403 174.600 -0.192 0.000 1.027 112 S CA 1.171 59.279 58.200 -0.153 0.000 0.991 112 S CB -0.257 62.838 63.200 -0.174 0.000 0.823 112 S HN 0.484 nan 8.310 nan 0.000 0.469 113 A N 0.111 122.753 122.820 -0.296 0.000 2.066 113 A HA 0.054 4.373 4.320 -0.000 0.000 0.218 113 A C 2.248 179.734 177.584 -0.163 0.000 1.157 113 A CA 1.736 53.608 52.037 -0.276 0.000 0.670 113 A CB -1.057 17.719 19.000 -0.373 0.000 0.804 113 A HN 0.572 nan 8.150 nan 0.000 0.453 114 T N 0.045 114.520 114.554 -0.133 0.000 2.857 114 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 114 T C 2.070 176.740 174.700 -0.049 0.000 1.048 114 T CA 1.941 63.987 62.100 -0.089 0.000 1.139 114 T CB -0.384 68.438 68.868 -0.076 0.000 0.874 114 T HN 0.772 nan 8.240 nan 0.000 0.455 115 T N -0.072 114.458 114.554 -0.040 0.000 3.081 115 T HA 0.269 4.618 4.350 -0.000 0.000 0.255 115 T C 0.815 175.537 174.700 0.036 0.000 1.113 115 T CA -0.229 61.873 62.100 0.003 0.000 1.082 115 T CB -0.519 68.345 68.868 -0.006 0.000 0.939 115 T HN 0.253 nan 8.240 nan 0.000 0.506 116 L N 2.311 123.533 121.223 -0.002 0.000 2.584 116 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 116 L C -0.270 176.629 176.870 0.047 0.000 1.195 116 L CA -0.558 54.291 54.840 0.015 0.000 0.920 116 L CB 0.103 42.140 42.059 -0.038 0.000 1.173 116 L HN 0.241 nan 8.230 nan 0.000 0.489 117 F N 5.550 125.457 119.950 -0.071 0.000 2.396 117 F HA 0.588 5.115 4.527 -0.000 0.000 0.343 117 F C 0.880 176.609 175.800 -0.118 0.000 1.104 117 F CA 0.790 58.742 58.000 -0.080 0.000 1.161 117 F CB 0.854 39.817 39.000 -0.061 0.000 1.146 117 F HN 0.752 nan 8.300 nan 0.000 0.522 118 G N 3.106 111.426 108.800 -0.800 0.000 2.645 118 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.239 118 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.239 118 G C -0.724 173.860 174.900 -0.527 0.000 1.331 118 G CA -0.487 44.221 45.100 -0.653 0.000 0.890 118 G HN 0.868 nan 8.290 nan 0.000 0.572 119 S N 0.344 115.644 115.700 -0.668 0.000 2.580 119 S HA 0.720 5.190 4.470 -0.000 0.000 0.274 119 S C 0.830 174.987 174.600 -0.739 0.000 1.329 119 S CA 0.904 58.476 58.200 -1.047 0.000 1.036 119 S CB 1.149 63.145 63.200 -2.006 0.000 0.919 119 S HN 2.202 nan 8.310 nan 0.000 0.515 120 G N 0.717 109.133 108.800 -0.640 0.000 2.325 120 G HA2 0.460 4.419 3.960 -0.000 0.000 0.295 120 G HA3 0.460 4.419 3.960 -0.000 0.000 0.295 120 G C -2.600 172.115 174.900 -0.308 0.000 1.274 120 G CA -0.935 44.069 45.100 -0.158 0.000 0.857 120 G HN 0.565 nan 8.290 nan 0.000 0.499 121 W N -0.281 121.035 121.300 0.026 0.000 3.022 121 W HA 0.658 5.318 4.660 -0.001 0.000 0.335 121 W C -0.441 175.947 176.519 -0.218 0.000 1.133 121 W CA -0.735 56.487 57.345 -0.205 0.000 1.219 121 W CB 2.270 31.494 29.460 -0.394 0.000 1.409 121 W HN 0.573 nan 8.180 nan 0.000 0.507 122 N N 1.731 120.329 118.700 -0.169 0.000 2.476 122 N HA 0.472 5.212 4.740 -0.000 0.000 0.257 122 N C -1.392 174.083 175.510 -0.057 0.000 0.970 122 N CA -0.463 52.496 53.050 -0.151 0.000 0.938 122 N CB 0.868 39.109 38.487 -0.410 0.000 1.144 122 N HN 0.332 nan 8.380 nan 0.000 0.500 123 W N 2.411 123.821 121.300 0.183 0.000 2.578 123 W HA 0.767 5.427 4.660 -0.000 0.000 0.364 123 W C -0.350 176.453 176.519 0.474 0.000 1.144 123 W CA -1.120 56.442 57.345 0.362 0.000 1.242 123 W CB 0.988 30.598 29.460 0.250 0.000 1.382 123 W HN 0.422 nan 8.180 nan 0.000 0.625 124 A N 1.254 124.580 122.820 0.843 0.000 2.340 124 A HA 0.883 5.203 4.320 -0.000 0.000 0.297 124 A C -1.051 176.863 177.584 0.550 0.000 1.195 124 A CA -0.650 51.819 52.037 0.721 0.000 0.769 124 A CB 0.299 19.751 19.000 0.753 0.000 1.163 124 A HN 0.830 nan 8.150 nan 0.000 0.472 125 A N 1.670 124.748 122.820 0.429 0.000 2.401 125 A HA 0.668 4.988 4.320 -0.000 0.000 0.310 125 A C -1.284 176.483 177.584 0.305 0.000 1.075 125 A CA -0.512 51.708 52.037 0.304 0.000 0.746 125 A CB 0.859 19.939 19.000 0.134 0.000 1.277 125 A HN 1.130 nan 8.150 nan 0.000 0.425 126 Y N 2.946 123.354 120.300 0.180 0.000 2.365 126 Y HA 0.272 4.822 4.550 -0.000 0.000 0.340 126 Y C 0.422 176.389 175.900 0.112 0.000 1.016 126 Y CA -0.434 57.773 58.100 0.179 0.000 1.196 126 Y CB 0.585 39.171 38.460 0.209 0.000 1.167 126 Y HN 0.705 nan 8.280 nan 0.000 0.509 127 N N 6.625 125.062 118.700 -0.439 0.000 2.430 127 N HA 0.033 4.773 4.740 -0.000 0.000 0.265 127 N C 0.445 175.611 175.510 -0.572 0.000 1.100 127 N CA -0.092 52.747 53.050 -0.352 0.000 0.961 127 N CB 0.898 39.252 38.487 -0.222 0.000 1.075 127 N HN 0.788 nan 8.380 nan 0.000 0.478 128 L N 2.939 124.013 121.223 -0.248 0.000 2.156 128 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 128 L C 1.268 178.085 176.870 -0.089 0.000 1.095 128 L CA 1.312 56.087 54.840 -0.108 0.000 0.770 128 L CB -0.833 41.245 42.059 0.032 0.000 0.914 128 L HN 0.539 nan 8.230 nan 0.000 0.439 129 D N -0.975 119.370 120.400 -0.091 0.000 2.137 129 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 129 D C 2.062 178.319 176.300 -0.072 0.000 0.970 129 D CA 1.279 55.244 54.000 -0.058 0.000 0.837 129 D CB -0.034 40.739 40.800 -0.045 0.000 0.981 129 D HN 0.195 nan 8.370 nan 0.000 0.475 130 T N 0.263 114.748 114.554 -0.114 0.000 3.054 130 T HA -0.025 4.325 4.350 -0.000 0.000 0.259 130 T C 0.550 175.176 174.700 -0.123 0.000 1.092 130 T CA 0.113 62.152 62.100 -0.103 0.000 1.121 130 T CB 0.136 68.942 68.868 -0.103 0.000 0.912 130 T HN 0.164 nan 8.240 nan 0.000 0.489 131 Q N 0.027 119.678 119.800 -0.248 0.000 2.481 131 Q HA -0.167 4.173 4.340 -0.000 0.000 0.272 131 Q C -0.270 175.668 176.000 -0.103 0.000 1.157 131 Q CA 0.784 56.454 55.803 -0.223 0.000 0.935 131 Q CB -1.105 27.674 28.738 0.068 0.000 1.338 131 Q HN 0.459 nan 8.270 nan 0.000 0.494 132 K N 0.153 120.419 120.400 -0.224 0.000 2.340 132 K HA 0.614 4.933 4.320 -0.000 0.000 0.244 132 K C -0.404 176.192 176.600 -0.007 0.000 0.973 132 K CA -0.897 55.361 56.287 -0.047 0.000 0.828 132 K CB 1.344 33.803 32.500 -0.069 0.000 1.226 132 K HN 0.025 nan 8.250 nan 0.000 0.437 133 I N 2.704 123.361 120.570 0.144 0.000 2.325 133 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 133 I C -0.094 176.207 176.117 0.307 0.000 1.019 133 I CA -0.100 61.373 61.300 0.288 0.000 1.302 133 I CB 1.028 39.242 38.000 0.357 0.000 1.401 133 I HN 0.432 nan 8.210 nan 0.000 0.485 134 E N 6.484 126.879 120.200 0.325 0.000 2.207 134 E HA 0.555 4.904 4.350 -0.000 0.000 0.270 134 E C -0.846 176.044 176.600 0.485 0.000 0.927 134 E CA -0.830 55.779 56.400 0.350 0.000 0.799 134 E CB 2.732 32.543 29.700 0.185 0.000 1.172 134 E HN 0.457 nan 8.360 nan 0.000 0.404 135 I N 3.469 124.340 120.570 0.502 0.000 2.312 135 I HA 0.306 4.476 4.170 -0.000 0.000 0.290 135 I C -0.487 175.800 176.117 0.283 0.000 1.008 135 I CA -0.264 61.294 61.300 0.429 0.000 1.226 135 I CB 0.469 38.680 38.000 0.351 0.000 1.371 135 I HN 0.287 nan 8.210 nan 0.000 0.468 136 I N 6.681 127.430 120.570 0.298 0.000 2.509 136 I HA 0.296 4.465 4.170 -0.000 0.000 0.293 136 I C -0.460 175.842 176.117 0.309 0.000 1.020 136 I CA -0.729 60.715 61.300 0.241 0.000 1.088 136 I CB 2.042 40.149 38.000 0.178 0.000 1.267 136 I HN 0.548 nan 8.210 nan 0.000 0.430 137 Q N 3.980 123.912 119.800 0.219 0.000 2.316 137 Q HA 0.663 5.003 4.340 -0.000 0.000 0.264 137 Q C -0.887 175.271 176.000 0.264 0.000 0.987 137 Q CA -0.744 55.199 55.803 0.233 0.000 0.852 137 Q CB 2.158 30.956 28.738 0.100 0.000 1.287 137 Q HN 0.696 nan 8.270 nan 0.000 0.448 138 T N -0.917 113.870 114.554 0.389 0.000 2.908 138 T HA 0.522 4.872 4.350 -0.000 0.000 0.290 138 T C -0.344 174.551 174.700 0.325 0.000 1.034 138 T CA -0.806 61.508 62.100 0.357 0.000 1.010 138 T CB 1.859 71.006 68.868 0.465 0.000 1.068 138 T HN 0.557 nan 8.240 nan 0.000 0.481 139 S N 1.622 117.465 115.700 0.238 0.000 2.585 139 S HA 0.421 4.891 4.470 -0.000 0.000 0.277 139 S C 0.948 175.697 174.600 0.248 0.000 1.241 139 S CA 0.003 58.300 58.200 0.161 0.000 1.041 139 S CB -0.516 62.735 63.200 0.085 0.000 0.987 139 S HN 1.062 nan 8.310 nan 0.000 0.512 140 N N 1.494 120.276 118.700 0.137 0.000 1.613 140 N HA -0.365 4.374 4.740 -0.000 0.000 0.146 140 N C 1.005 176.994 175.510 0.800 0.000 0.527 140 N CA 1.578 54.820 53.050 0.319 0.000 1.174 140 N CB -1.459 37.163 38.487 0.225 0.000 1.340 140 N HN 0.776 nan 8.380 nan 0.000 0.437 141 A N 0.464 123.629 122.820 0.575 0.000 2.220 141 A HA 0.095 4.415 4.320 -0.000 0.000 0.211 141 A C 0.402 178.168 177.584 0.303 0.000 1.176 141 A CA 0.189 52.472 52.037 0.411 0.000 0.834 141 A CB 0.242 19.349 19.000 0.178 0.000 0.868 141 A HN 0.368 nan 8.150 nan 0.000 0.488 142 Q N 0.267 120.311 119.800 0.407 0.000 2.469 142 Q HA 0.238 4.578 4.340 -0.000 0.000 0.279 142 Q C -0.031 176.133 176.000 0.274 0.000 1.097 142 Q CA 0.877 56.897 55.803 0.362 0.000 0.951 142 Q CB 0.273 29.169 28.738 0.264 0.000 1.297 142 Q HN 0.309 nan 8.270 nan 0.000 0.465 143 T N -0.315 114.304 114.554 0.109 0.000 2.982 143 T HA 0.375 4.725 4.350 -0.000 0.000 0.321 143 T C -2.237 172.203 174.700 -0.432 0.000 1.229 143 T CA -1.791 60.161 62.100 -0.246 0.000 1.044 143 T CB 1.237 70.001 68.868 -0.174 0.000 1.184 143 T HN 0.131 nan 8.240 nan 0.000 0.477 144 P HA -0.072 nan 4.420 nan 0.000 0.220 144 P C 1.640 178.742 177.300 -0.330 0.000 1.144 144 P CA 0.575 63.374 63.100 -0.501 0.000 0.800 144 P CB 0.064 31.403 31.700 -0.602 0.000 0.772 145 V N 0.064 119.758 119.914 -0.366 0.000 2.380 145 V HA -0.275 3.844 4.120 -0.000 0.000 0.251 145 V C 2.392 178.382 176.094 -0.174 0.000 1.063 145 V CA 2.605 64.759 62.300 -0.243 0.000 1.055 145 V CB -2.041 29.591 31.823 -0.318 0.000 0.657 145 V HN 0.341 nan 8.190 nan 0.000 0.455 146 T N -3.280 111.181 114.554 -0.155 0.000 3.163 146 T HA -0.072 4.277 4.350 -0.000 0.000 0.260 146 T C 0.887 175.520 174.700 -0.112 0.000 1.156 146 T CA 0.986 63.009 62.100 -0.128 0.000 1.072 146 T CB -0.280 68.510 68.868 -0.130 0.000 0.937 146 T HN 0.458 nan 8.240 nan 0.000 0.528 147 D N 1.255 121.588 120.400 -0.111 0.000 2.501 147 D HA 0.174 4.814 4.640 -0.000 0.000 0.226 147 D C 0.286 176.547 176.300 -0.065 0.000 1.198 147 D CA -0.187 53.763 54.000 -0.084 0.000 0.830 147 D CB 0.315 41.065 40.800 -0.084 0.000 1.014 147 D HN 0.173 nan 8.370 nan 0.000 0.496 148 K N 0.301 120.666 120.400 -0.059 0.000 3.160 148 K HA -0.194 4.126 4.320 -0.000 0.000 0.280 148 K C -0.087 176.504 176.600 -0.014 0.000 1.154 148 K CA 0.739 57.013 56.287 -0.022 0.000 0.822 148 K CB -1.739 30.755 32.500 -0.010 0.000 1.239 148 K HN 0.364 nan 8.250 nan 0.000 0.489 149 K N 0.129 120.502 120.400 -0.045 0.000 2.208 149 K HA 0.546 4.865 4.320 -0.000 0.000 0.247 149 K C 0.053 176.651 176.600 -0.004 0.000 0.953 149 K CA -0.910 55.364 56.287 -0.022 0.000 0.837 149 K CB 2.072 34.539 32.500 -0.055 0.000 1.131 149 K HN -0.158 nan 8.250 nan 0.000 0.431 150 V N 3.376 123.347 119.914 0.095 0.000 2.350 150 V HA 0.221 4.341 4.120 -0.000 0.000 0.276 150 V C -2.349 173.816 176.094 0.117 0.000 1.028 150 V CA -2.308 60.065 62.300 0.120 0.000 0.860 150 V CB 0.893 32.845 31.823 0.215 0.000 0.990 150 V HN 0.614 nan 8.190 nan 0.000 0.453 151 P HA 0.195 nan 4.420 nan 0.000 0.264 151 P C 0.402 177.840 177.300 0.229 0.000 1.193 151 P CA 0.327 63.416 63.100 -0.017 0.000 0.763 151 P CB 0.700 32.103 31.700 -0.495 0.000 0.810 152 L N 2.250 123.739 121.223 0.443 0.000 2.653 152 L HA 0.358 4.698 4.340 -0.000 0.000 0.230 152 L C 0.347 177.547 176.870 0.549 0.000 1.055 152 L CA 0.209 55.317 54.840 0.446 0.000 0.880 152 L CB 0.183 42.436 42.059 0.323 0.000 1.195 152 L HN 0.275 nan 8.230 nan 0.000 0.492 153 L N -0.300 121.331 121.223 0.680 0.000 2.545 153 L HA 0.726 5.066 4.340 -0.000 0.000 0.258 153 L C -1.724 175.567 176.870 0.703 0.000 0.942 153 L CA -0.448 54.742 54.840 0.583 0.000 0.855 153 L CB 2.316 44.523 42.059 0.246 0.000 1.374 153 L HN -0.281 nan 8.230 nan 0.000 0.411 154 V N 4.163 124.429 119.914 0.586 0.000 3.012 154 V HA 0.821 4.940 4.120 -0.000 0.000 0.307 154 V C -1.867 174.396 176.094 0.282 0.000 1.166 154 V CA -0.394 62.078 62.300 0.288 0.000 0.974 154 V CB 2.549 34.198 31.823 -0.290 0.000 1.040 154 V HN 0.761 nan 8.190 nan 0.000 0.428 155 V N 4.351 124.264 119.914 -0.001 0.000 2.638 155 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 155 V C -0.938 174.934 176.094 -0.370 0.000 1.052 155 V CA -0.460 61.642 62.300 -0.329 0.000 0.885 155 V CB 1.994 33.271 31.823 -0.909 0.000 0.999 155 V HN 1.038 nan 8.190 nan 0.000 0.424 156 D N 4.121 124.108 120.400 -0.689 0.000 2.348 156 D HA 0.227 4.866 4.640 -0.000 0.000 0.253 156 D C 0.646 176.617 176.300 -0.547 0.000 1.161 156 D CA 0.350 53.655 54.000 -1.159 0.000 0.876 156 D CB 1.802 41.636 40.800 -1.610 0.000 1.160 156 D HN 0.548 nan 8.370 nan 0.000 0.459 157 V N 1.290 120.898 119.914 -0.510 0.000 3.276 157 V HA 0.375 4.494 4.120 -0.000 0.000 0.319 157 V C 0.199 176.176 176.094 -0.195 0.000 1.427 157 V CA -0.957 61.242 62.300 -0.168 0.000 1.102 157 V CB -1.045 30.701 31.823 -0.129 0.000 1.020 157 V HN 0.280 nan 8.190 nan 0.000 0.456 158 W N 1.947 122.805 121.300 -0.735 0.000 2.193 158 W HA 0.306 4.966 4.660 -0.000 0.000 0.338 158 W C 1.582 177.587 176.519 -0.858 0.000 1.310 158 W CA 0.225 57.095 57.345 -0.791 0.000 1.243 158 W CB 0.359 29.127 29.460 -1.152 0.000 1.165 158 W HN 0.274 nan 8.180 nan 0.000 0.566 159 E N 0.751 120.600 120.200 -0.585 0.000 2.160 159 E HA -0.300 4.049 4.350 -0.000 0.000 0.195 159 E C 1.921 178.010 176.600 -0.851 0.000 0.991 159 E CA 1.673 57.524 56.400 -0.915 0.000 0.810 159 E CB -0.299 29.021 29.700 -0.633 0.000 0.742 159 E HN 0.674 nan 8.360 nan 0.000 0.466 160 H N -0.671 118.089 119.070 -0.516 0.000 2.543 160 H HA 0.140 4.696 4.556 -0.000 0.000 0.286 160 H C 1.750 176.678 175.328 -0.667 0.000 1.037 160 H CA 0.691 56.423 56.048 -0.526 0.000 1.250 160 H CB 0.041 29.433 29.762 -0.618 0.000 1.373 160 H HN 0.119 nan 8.280 nan 0.000 0.580 161 A N 1.002 123.415 122.820 -0.678 0.000 2.119 161 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 161 A C 1.346 178.700 177.584 -0.384 0.000 1.152 161 A CA 0.798 52.511 52.037 -0.541 0.000 0.708 161 A CB -0.532 18.219 19.000 -0.414 0.000 0.805 161 A HN 0.757 nan 8.150 nan 0.000 0.460 162 Y N -7.360 112.648 120.300 -0.487 0.000 2.666 162 Y HA 0.397 4.947 4.550 -0.001 0.000 0.260 162 Y C 1.340 177.161 175.900 -0.133 0.000 1.089 162 Y CA -0.864 56.986 58.100 -0.416 0.000 1.246 162 Y CB -0.320 37.570 38.460 -0.949 0.000 1.353 162 Y HN 0.004 nan 8.280 nan 0.000 0.558 163 Y N 1.540 121.586 120.300 -0.425 0.000 2.224 163 Y HA -0.161 4.388 4.550 -0.000 0.000 0.289 163 Y C 2.126 177.942 175.900 -0.140 0.000 1.146 163 Y CA 1.968 59.922 58.100 -0.243 0.000 1.182 163 Y CB -0.180 38.089 38.460 -0.319 0.000 0.983 163 Y HN 0.222 nan 8.280 nan 0.000 0.524 164 I N -0.328 120.191 120.570 -0.086 0.000 2.179 164 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 164 I C 1.618 177.629 176.117 -0.178 0.000 1.088 164 I CA 1.874 63.098 61.300 -0.128 0.000 1.357 164 I CB -0.280 37.649 38.000 -0.118 0.000 1.051 164 I HN 0.190 nan 8.210 nan 0.000 0.409 165 D N -1.256 119.005 120.400 -0.233 0.000 2.346 165 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 165 D C 1.418 177.324 176.300 -0.656 0.000 1.001 165 D CA 0.933 54.666 54.000 -0.445 0.000 0.871 165 D CB 0.161 40.606 40.800 -0.592 0.000 0.943 165 D HN 0.499 nan 8.370 nan 0.000 0.518 166 H N -0.065 118.977 119.070 -0.047 0.000 3.233 166 H HA 0.147 4.703 4.556 -0.000 0.000 0.263 166 H C 0.961 176.187 175.328 -0.169 0.000 1.168 166 H CA -0.180 55.850 56.048 -0.031 0.000 1.159 166 H CB 1.351 31.169 29.762 0.094 0.000 1.593 166 H HN -0.126 nan 8.280 nan 0.000 0.580 167 K N 0.990 121.158 120.400 -0.387 0.000 1.931 167 K HA -0.310 4.009 4.320 -0.000 0.000 0.126 167 K C 1.112 177.276 176.600 -0.727 0.000 1.372 167 K CA 1.913 57.542 56.287 -1.098 0.000 0.483 167 K CB -1.325 30.808 32.500 -0.611 0.000 0.562 167 K HN 0.617 nan 8.250 nan 0.000 0.923 168 N N 0.844 119.358 118.700 -0.310 0.000 2.515 168 N HA 0.137 4.877 4.740 -0.000 0.000 0.185 168 N C 0.701 176.285 175.510 0.125 0.000 1.109 168 N CA 0.768 53.901 53.050 0.138 0.000 0.903 168 N CB 0.075 38.649 38.487 0.144 0.000 0.969 168 N HN 0.492 nan 8.380 nan 0.000 0.450 169 A N 1.247 124.101 122.820 0.055 0.000 3.051 169 A HA 0.106 4.425 4.320 -0.000 0.000 0.257 169 A C 1.621 179.147 177.584 -0.097 0.000 1.785 169 A CA -0.483 51.563 52.037 0.015 0.000 1.420 169 A CB -0.756 18.272 19.000 0.047 0.000 1.063 169 A HN 0.383 nan 8.150 nan 0.000 0.630 170 R N 0.652 121.006 120.500 -0.243 0.000 2.117 170 R HA -0.152 4.188 4.340 -0.000 0.000 0.243 170 R C -1.037 175.113 176.300 -0.251 0.000 1.143 170 R CA 2.144 57.895 56.100 -0.582 0.000 0.968 170 R CB -0.877 29.099 30.300 -0.539 0.000 0.863 170 R HN 0.437 nan 8.270 nan 0.000 0.444 171 P HA -0.138 nan 4.420 nan 0.000 0.215 171 P C 1.412 178.659 177.300 -0.088 0.000 1.157 171 P CA 1.142 64.184 63.100 -0.097 0.000 0.868 171 P CB 0.006 31.669 31.700 -0.062 0.000 0.788 172 V N -1.077 118.791 119.914 -0.076 0.000 2.343 172 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 172 V C 2.382 178.384 176.094 -0.154 0.000 1.051 172 V CA 1.923 64.184 62.300 -0.065 0.000 1.036 172 V CB -1.498 30.330 31.823 0.009 0.000 0.654 172 V HN 0.069 nan 8.190 nan 0.000 0.451 173 Y N 0.640 120.675 120.300 -0.441 0.000 2.165 173 Y HA -0.224 4.326 4.550 -0.001 0.000 0.286 173 Y C 2.144 178.012 175.900 -0.053 0.000 1.155 173 Y CA 1.638 59.470 58.100 -0.446 0.000 1.164 173 Y CB -0.388 37.790 38.460 -0.469 0.000 0.978 173 Y HN 0.161 nan 8.280 nan 0.000 0.513 174 L N 0.012 121.065 121.223 -0.283 0.000 2.046 174 L HA -0.179 4.160 4.340 -0.000 0.000 0.208 174 L C 2.547 179.386 176.870 -0.051 0.000 1.077 174 L CA 1.797 56.490 54.840 -0.244 0.000 0.747 174 L CB -0.640 41.342 42.059 -0.129 0.000 0.896 174 L HN 0.199 nan 8.230 nan 0.000 0.432 175 E N 0.526 120.693 120.200 -0.054 0.000 2.077 175 E HA -0.212 4.137 4.350 -0.000 0.000 0.193 175 E C 2.115 178.695 176.600 -0.033 0.000 0.989 175 E CA 1.394 57.784 56.400 -0.017 0.000 0.800 175 E CB 0.085 29.768 29.700 -0.029 0.000 0.746 175 E HN 0.098 nan 8.360 nan 0.000 0.452 176 K N -0.190 120.174 120.400 -0.060 0.000 2.097 176 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 176 K C 2.132 178.454 176.600 -0.463 0.000 1.050 176 K CA 1.062 57.302 56.287 -0.079 0.000 0.938 176 K CB -0.785 31.846 32.500 0.217 0.000 0.718 176 K HN 0.272 nan 8.250 nan 0.000 0.442 177 F N 0.679 120.150 119.950 -0.798 0.000 2.075 177 F HA -0.288 4.239 4.527 -0.000 0.000 0.297 177 F C 2.323 177.790 175.800 -0.556 0.000 1.113 177 F CA 1.378 58.744 58.000 -1.057 0.000 1.218 177 F CB -0.727 37.872 39.000 -0.669 0.000 0.984 177 F HN -0.002 nan 8.300 nan 0.000 0.472 178 Y N 1.177 121.264 120.300 -0.355 0.000 2.139 178 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 178 Y C 2.593 178.243 175.900 -0.416 0.000 1.179 178 Y CA 1.913 59.795 58.100 -0.363 0.000 1.161 178 Y CB -1.034 37.384 38.460 -0.069 0.000 0.970 178 Y HN 0.189 nan 8.280 nan 0.000 0.511 179 G N -2.149 106.494 108.800 -0.261 0.000 2.470 179 G HA2 -0.217 3.742 3.960 -0.000 0.000 0.220 179 G HA3 -0.217 3.742 3.960 -0.000 0.000 0.220 179 G C 1.137 175.694 174.900 -0.573 0.000 1.121 179 G CA 0.953 45.854 45.100 -0.332 0.000 0.766 179 G HN 0.485 nan 8.290 nan 0.000 0.553 180 H N -0.454 118.278 119.070 -0.563 0.000 2.505 180 H HA 0.298 4.854 4.556 -0.001 0.000 0.286 180 H C 0.566 175.462 175.328 -0.719 0.000 1.072 180 H CA -0.583 55.134 56.048 -0.552 0.000 1.141 180 H CB 0.424 29.860 29.762 -0.544 0.000 1.550 180 H HN 0.247 nan 8.280 nan 0.000 0.547 181 I N 2.132 122.165 120.570 -0.896 0.000 2.683 181 I HA -0.143 4.027 4.170 -0.000 0.000 0.286 181 I C 1.163 176.750 176.117 -0.883 0.000 1.175 181 I CA 0.191 60.788 61.300 -1.172 0.000 1.429 181 I CB 0.385 37.281 38.000 -1.841 0.000 1.371 181 I HN 0.040 nan 8.210 nan 0.000 0.569 182 N N 6.767 125.103 118.700 -0.606 0.000 2.895 182 N HA 0.013 4.753 4.740 -0.000 0.000 0.277 182 N C 0.587 175.977 175.510 -0.199 0.000 1.185 182 N CA -0.032 52.859 53.050 -0.266 0.000 1.106 182 N CB 0.004 38.422 38.487 -0.114 0.000 1.422 182 N HN 0.498 nan 8.380 nan 0.000 0.521 183 W N 0.208 121.470 121.300 -0.064 0.000 2.331 183 W HA -0.206 4.454 4.660 -0.001 0.000 0.291 183 W C 2.158 178.666 176.519 -0.019 0.000 1.214 183 W CA 0.830 58.134 57.345 -0.069 0.000 1.228 183 W CB -0.293 29.111 29.460 -0.093 0.000 1.135 183 W HN 0.638 nan 8.180 nan 0.000 0.537 184 H N -0.935 118.226 119.070 0.152 0.000 2.319 184 H HA -0.266 4.290 4.556 -0.000 0.000 0.299 184 H C 1.942 177.305 175.328 0.060 0.000 1.092 184 H CA 2.282 58.384 56.048 0.090 0.000 1.302 184 H CB -0.686 29.121 29.762 0.075 0.000 1.373 184 H HN 0.150 nan 8.280 nan 0.000 0.497 185 F N 0.075 119.984 119.950 -0.069 0.000 2.186 185 F HA -0.092 4.435 4.527 -0.000 0.000 0.299 185 F C 2.132 177.822 175.800 -0.184 0.000 1.090 185 F CA 1.124 59.026 58.000 -0.163 0.000 1.307 185 F CB -0.592 38.331 39.000 -0.128 0.000 1.019 185 F HN 0.059 nan 8.300 nan 0.000 0.489 186 V N -0.376 119.443 119.914 -0.159 0.000 2.407 186 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 186 V C 2.479 178.474 176.094 -0.165 0.000 1.055 186 V CA 2.068 64.262 62.300 -0.176 0.000 1.049 186 V CB -0.990 30.837 31.823 0.007 0.000 0.662 186 V HN 0.366 nan 8.190 nan 0.000 0.455 187 S N -0.948 114.669 115.700 -0.139 0.000 2.368 187 S HA -0.229 4.240 4.470 -0.000 0.000 0.224 187 S C 1.989 176.412 174.600 -0.294 0.000 1.029 187 S CA 1.346 59.463 58.200 -0.138 0.000 0.988 187 S CB -0.258 62.866 63.200 -0.126 0.000 0.838 187 S HN 0.634 nan 8.310 nan 0.000 0.462 188 Q N 0.041 119.522 119.800 -0.531 0.000 2.030 188 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 188 Q C 2.520 178.028 176.000 -0.820 0.000 0.986 188 Q CA 1.625 56.919 55.803 -0.847 0.000 0.843 188 Q CB -0.477 27.681 28.738 -0.967 0.000 0.904 188 Q HN 0.540 nan 8.270 nan 0.000 0.420 189 C N -0.243 118.671 119.300 -0.642 0.000 2.403 189 C HA -0.190 4.270 4.460 -0.000 0.000 0.277 189 C C 2.500 177.430 174.990 -0.100 0.000 1.248 189 C CA 0.735 59.557 59.018 -0.327 0.000 1.762 189 C CB -1.116 26.452 27.740 -0.286 0.000 2.014 189 C HN 0.534 nan 8.230 nan 0.000 0.486 190 Y N 1.820 121.979 120.300 -0.235 0.000 2.109 190 Y HA -0.154 4.396 4.550 -0.001 0.000 0.285 190 Y C 2.538 178.306 175.900 -0.220 0.000 1.131 190 Y CA 2.147 60.125 58.100 -0.202 0.000 1.121 190 Y CB -0.993 37.367 38.460 -0.166 0.000 0.987 190 Y HN 0.450 nan 8.280 nan 0.000 0.495 191 E N -0.602 119.421 120.200 -0.295 0.000 2.065 191 E HA -0.291 4.059 4.350 -0.000 0.000 0.201 191 E C 1.865 178.422 176.600 -0.072 0.000 1.016 191 E CA 2.241 58.477 56.400 -0.273 0.000 0.818 191 E CB -0.652 28.929 29.700 -0.199 0.000 0.749 191 E HN 0.562 nan 8.360 nan 0.000 0.453 192 W N -0.025 121.175 121.300 -0.167 0.000 2.519 192 W HA 0.186 4.845 4.660 -0.001 0.000 0.266 192 W C 2.370 178.810 176.519 -0.131 0.000 1.253 192 W CA 0.572 57.847 57.345 -0.117 0.000 1.274 192 W CB -0.976 28.469 29.460 -0.025 0.000 1.114 192 W HN 0.271 nan 8.180 nan 0.000 0.596 193 A N 0.458 123.288 122.820 0.017 0.000 1.930 193 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 193 A C 2.047 179.530 177.584 -0.167 0.000 1.175 193 A CA 1.602 53.617 52.037 -0.037 0.000 0.627 193 A CB -0.492 18.459 19.000 -0.081 0.000 0.815 193 A HN 0.222 nan 8.150 nan 0.000 0.443 194 K N -0.295 119.862 120.400 -0.405 0.000 2.103 194 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 194 K C 1.992 178.512 176.600 -0.133 0.000 1.052 194 K CA 1.432 57.499 56.287 -0.367 0.000 0.945 194 K CB -0.042 32.126 32.500 -0.554 0.000 0.722 194 K HN 0.421 nan 8.250 nan 0.000 0.443 195 K N 0.005 120.354 120.400 -0.084 0.000 2.128 195 K HA -0.004 4.316 4.320 -0.000 0.000 0.202 195 K C 1.295 177.870 176.600 -0.043 0.000 1.050 195 K CA 0.799 57.058 56.287 -0.046 0.000 0.966 195 K CB 0.343 32.827 32.500 -0.026 0.000 0.759 195 K HN -0.035 nan 8.250 nan 0.000 0.454 196 E N -0.095 120.089 120.200 -0.027 0.000 2.526 196 E HA 0.131 4.481 4.350 -0.000 0.000 0.208 196 E C 0.835 177.445 176.600 0.018 0.000 0.997 196 E CA 0.294 56.672 56.400 -0.036 0.000 0.961 196 E CB 0.837 30.481 29.700 -0.093 0.000 1.030 196 E HN 0.373 nan 8.360 nan 0.000 0.483 197 G N 1.924 110.755 108.800 0.052 0.000 2.582 197 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.288 197 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.288 197 G C 0.857 175.828 174.900 0.118 0.000 1.247 197 G CA 0.349 45.509 45.100 0.100 0.000 0.972 197 G HN 0.326 nan 8.290 nan 0.000 0.557 198 L N 2.082 123.378 121.223 0.121 0.000 2.450 198 L HA 0.212 4.552 4.340 -0.000 0.000 0.224 198 L C 2.883 179.830 176.870 0.129 0.000 1.149 198 L CA 2.676 57.607 54.840 0.152 0.000 0.816 198 L CB -0.558 41.599 42.059 0.162 0.000 0.932 198 L HN 0.840 nan 8.230 nan 0.000 0.449 199 G N -1.701 107.131 108.800 0.054 0.000 2.484 199 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 199 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 199 G C 1.671 176.574 174.900 0.005 0.000 1.130 199 G CA 0.719 45.795 45.100 -0.040 0.000 0.784 199 G HN 0.548 nan 8.290 nan 0.000 0.543 200 S N 0.304 116.066 115.700 0.103 0.000 2.402 200 S HA -0.073 4.397 4.470 -0.000 0.000 0.229 200 S C 2.226 177.048 174.600 0.370 0.000 1.021 200 S CA 1.191 59.532 58.200 0.235 0.000 0.974 200 S CB -0.304 63.085 63.200 0.316 0.000 0.800 200 S HN 0.087 nan 8.310 nan 0.000 0.484 201 V N 2.785 122.878 119.914 0.299 0.000 2.307 201 V HA -0.166 3.954 4.120 -0.000 0.000 0.245 201 V C 2.781 179.082 176.094 0.346 0.000 1.045 201 V CA 2.126 64.664 62.300 0.396 0.000 1.024 201 V CB -0.868 31.171 31.823 0.360 0.000 0.651 201 V HN 0.533 nan 8.190 nan 0.000 0.449 202 D N -0.680 119.652 120.400 -0.115 0.000 2.106 202 D HA -0.275 4.365 4.640 -0.000 0.000 0.191 202 D C 2.080 178.357 176.300 -0.037 0.000 0.997 202 D CA 1.989 55.620 54.000 -0.616 0.000 0.834 202 D CB -0.178 39.961 40.800 -1.102 0.000 0.956 202 D HN 0.501 nan 8.370 nan 0.000 0.448 203 Y N 0.368 120.638 120.300 -0.049 0.000 2.128 203 Y HA -0.299 4.251 4.550 -0.001 0.000 0.284 203 Y C 2.317 178.329 175.900 0.188 0.000 1.154 203 Y CA 2.108 60.224 58.100 0.027 0.000 1.149 203 Y CB -1.099 37.338 38.460 -0.039 0.000 0.976 203 Y HN 0.074 nan 8.280 nan 0.000 0.505 204 Y N 0.404 120.835 120.300 0.218 0.000 2.081 204 Y HA -0.329 4.221 4.550 -0.000 0.000 0.280 204 Y C 2.254 178.299 175.900 0.242 0.000 1.163 204 Y CA 2.362 60.632 58.100 0.284 0.000 1.135 204 Y CB -0.779 37.997 38.460 0.527 0.000 0.970 204 Y HN 0.193 nan 8.280 nan 0.000 0.498 205 I N 0.359 121.102 120.570 0.290 0.000 2.179 205 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 205 I C 2.012 178.215 176.117 0.143 0.000 1.088 205 I CA 1.707 63.157 61.300 0.249 0.000 1.357 205 I CB -0.496 37.759 38.000 0.425 0.000 1.051 205 I HN 0.365 nan 8.210 nan 0.000 0.409 206 N N 0.207 118.963 118.700 0.093 0.000 2.290 206 N HA -0.100 4.640 4.740 -0.000 0.000 0.179 206 N C 1.639 177.108 175.510 -0.068 0.000 1.016 206 N CA 1.027 54.112 53.050 0.060 0.000 0.871 206 N CB 0.047 38.579 38.487 0.075 0.000 0.987 206 N HN 0.268 nan 8.380 nan 0.000 0.431 207 E N -0.116 119.922 120.200 -0.270 0.000 2.431 207 E HA 0.172 4.521 4.350 -0.000 0.000 0.200 207 E C 0.994 177.372 176.600 -0.370 0.000 0.995 207 E CA 0.075 56.240 56.400 -0.392 0.000 0.915 207 E CB 0.318 29.576 29.700 -0.738 0.000 0.930 207 E HN 0.053 nan 8.360 nan 0.000 0.496 208 L N -1.114 119.894 121.223 -0.359 0.000 2.638 208 L HA 0.181 4.521 4.340 -0.000 0.000 0.232 208 L C 1.009 177.727 176.870 -0.254 0.000 1.099 208 L CA 0.399 55.101 54.840 -0.230 0.000 0.883 208 L CB 0.837 42.843 42.059 -0.088 0.000 1.136 208 L HN -0.033 nan 8.230 nan 0.000 0.492 209 V N -2.985 116.755 119.914 -0.290 0.000 3.914 209 V HA 0.210 4.329 4.120 -0.000 0.000 0.187 209 V C 0.730 176.637 176.094 -0.312 0.000 1.258 209 V CA -0.385 61.719 62.300 -0.327 0.000 1.298 209 V CB 0.059 31.642 31.823 -0.400 0.000 1.453 209 V HN 0.052 nan 8.190 nan 0.000 0.553 210 H N 0.000 119.077 119.070 0.012 0.000 2.539 210 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 210 H CA 0.000 56.106 56.048 0.098 0.000 1.023 210 H CB 0.000 29.901 29.762 0.232 0.000 1.292 210 H HN 0.000 nan 8.280 nan 0.000 0.496