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 3gdt_1_C DATA FIRST_RESID 3 DATA SEQUENCE KATYKERAAT HPSPVAAKLF NIMHEKQTNL CASLDVRTTK ELLELVEALG DATA SEQUENCE PKICLLKTHV DILTDFSMEG TVKPLKALSA KYNFLLFENR KFADIGNTVK DATA SEQUENCE LQYSAGVYRI AEWADITNAH GVVGPGIVSG LKQAAEEVTK EPRGLLMLAE DATA SEQUENCE LSCKGSLATG EYTKGTVDIA KSDKDFVIGF IAQRDMGGRD EGYDWLIMTP DATA SEQUENCE GVGXXXXXXX XXXXXRTVDD VVSTGSDIII VGRGLFAKGR DAKVEGERYR DATA SEQUENCE KAGWEAYLRR CGQQ 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.578 176.600 -0.037 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.525 32.500 0.041 0.000 1.064 4 A N 0.789 123.577 122.820 -0.052 0.000 2.280 4 A HA 0.478 4.797 4.320 -0.002 0.000 0.268 4 A C 0.372 177.904 177.584 -0.086 0.000 1.111 4 A CA 0.132 52.123 52.037 -0.076 0.000 0.814 4 A CB -0.009 18.935 19.000 -0.093 0.000 1.093 4 A HN 0.688 nan 8.150 nan 0.000 0.498 5 T N -2.189 112.318 114.554 -0.078 0.000 2.766 5 T HA 0.268 4.616 4.350 -0.002 0.000 0.295 5 T C 0.739 175.418 174.700 -0.035 0.000 1.024 5 T CA 0.280 62.359 62.100 -0.035 0.000 1.018 5 T CB 0.003 68.883 68.868 0.021 0.000 1.002 5 T HN 0.415 nan 8.240 nan 0.000 0.532 6 Y N 0.399 120.783 120.300 0.140 0.000 2.224 6 Y HA -0.003 4.547 4.550 -0.001 0.000 0.289 6 Y C 2.686 178.575 175.900 -0.018 0.000 1.146 6 Y CA 1.212 59.329 58.100 0.028 0.000 1.182 6 Y CB -0.714 37.887 38.460 0.235 0.000 0.983 6 Y HN 0.732 nan 8.280 nan 0.000 0.524 7 K N 0.701 121.201 120.400 0.167 0.000 2.057 7 K HA -0.223 4.096 4.320 -0.002 0.000 0.207 7 K C 1.765 178.320 176.600 -0.075 0.000 1.049 7 K CA 1.935 58.178 56.287 -0.073 0.000 0.931 7 K CB -0.114 32.140 32.500 -0.409 0.000 0.714 7 K HN 0.388 nan 8.250 nan 0.000 0.440 8 E N 0.030 120.182 120.200 -0.080 0.000 2.072 8 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 8 E C 2.146 178.671 176.600 -0.125 0.000 0.985 8 E CA 1.135 57.481 56.400 -0.089 0.000 0.801 8 E CB 0.046 29.697 29.700 -0.083 0.000 0.750 8 E HN 0.281 nan 8.360 nan 0.000 0.452 9 R N 0.498 120.850 120.500 -0.246 0.000 2.120 9 R HA -0.058 4.281 4.340 -0.002 0.000 0.234 9 R C 2.292 178.460 176.300 -0.219 0.000 1.123 9 R CA 1.009 56.864 56.100 -0.408 0.000 0.975 9 R CB -0.237 29.430 30.300 -1.055 0.000 0.866 9 R HN 0.098 nan 8.270 nan 0.000 0.446 10 A N 1.177 123.943 122.820 -0.091 0.000 1.969 10 A HA -0.036 4.282 4.320 -0.002 0.000 0.218 10 A C 2.270 179.919 177.584 0.108 0.000 1.169 10 A CA 1.521 53.653 52.037 0.157 0.000 0.635 10 A CB -0.404 18.713 19.000 0.195 0.000 0.810 10 A HN 0.372 nan 8.150 nan 0.000 0.445 11 A N -0.731 122.110 122.820 0.036 0.000 2.119 11 A HA 0.091 4.410 4.320 -0.002 0.000 0.216 11 A C 2.126 179.723 177.584 0.023 0.000 1.152 11 A CA 1.988 54.040 52.037 0.026 0.000 0.708 11 A CB -0.581 18.416 19.000 -0.004 0.000 0.805 11 A HN 0.696 nan 8.150 nan 0.000 0.460 12 T N -4.696 109.868 114.554 0.017 0.000 2.971 12 T HA 0.179 4.528 4.350 -0.002 0.000 0.252 12 T C 0.627 175.331 174.700 0.007 0.000 1.022 12 T CA 0.041 62.137 62.100 -0.007 0.000 0.980 12 T CB -0.526 68.311 68.868 -0.052 0.000 1.044 12 T HN 0.429 nan 8.240 nan 0.000 0.501 13 H N 4.080 123.163 119.070 0.023 0.000 3.001 13 H HA 0.177 4.732 4.556 -0.001 0.000 0.334 13 H C -0.999 174.364 175.328 0.060 0.000 1.034 13 H CA -0.712 55.378 56.048 0.071 0.000 1.420 13 H CB 1.099 30.982 29.762 0.201 0.000 1.405 13 H HN 0.039 nan 8.280 nan 0.000 0.593 14 P HA -0.077 nan 4.420 nan 0.000 0.225 14 P C 0.022 177.428 177.300 0.177 0.000 1.156 14 P CA 0.500 63.603 63.100 0.005 0.000 0.787 14 P CB 0.495 32.139 31.700 -0.093 0.000 0.802 15 S N 0.587 116.560 115.700 0.455 0.000 2.438 15 S HA 0.346 4.815 4.470 -0.002 0.000 0.293 15 S C -1.727 172.993 174.600 0.199 0.000 1.141 15 S CA -1.714 56.674 58.200 0.313 0.000 1.080 15 S CB 0.983 64.351 63.200 0.281 0.000 0.978 15 S HN -0.185 nan 8.310 nan 0.000 0.479 16 P HA -0.106 nan 4.420 nan 0.000 0.218 16 P C 1.357 178.682 177.300 0.043 0.000 1.148 16 P CA 0.768 63.920 63.100 0.087 0.000 0.822 16 P CB 0.052 31.797 31.700 0.074 0.000 0.784 17 V N -0.183 119.738 119.914 0.012 0.000 2.453 17 V HA -0.188 3.931 4.120 -0.002 0.000 0.247 17 V C 2.445 178.459 176.094 -0.133 0.000 1.048 17 V CA 2.005 64.276 62.300 -0.048 0.000 1.049 17 V CB -1.881 29.902 31.823 -0.066 0.000 0.672 17 V HN 0.088 nan 8.190 nan 0.000 0.457 18 A N 0.459 123.159 122.820 -0.200 0.000 1.898 18 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 18 A C 2.451 179.912 177.584 -0.205 0.000 1.181 18 A CA 2.005 53.785 52.037 -0.427 0.000 0.620 18 A CB -0.838 17.655 19.000 -0.844 0.000 0.819 18 A HN 0.566 nan 8.150 nan 0.000 0.442 19 A N -0.112 122.731 122.820 0.038 0.000 1.908 19 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 19 A C 2.121 179.782 177.584 0.128 0.000 1.181 19 A CA 2.143 54.301 52.037 0.201 0.000 0.627 19 A CB -0.461 18.646 19.000 0.178 0.000 0.818 19 A HN 0.575 nan 8.150 nan 0.000 0.445 20 K N -0.886 119.539 120.400 0.041 0.000 2.057 20 K HA -0.117 4.202 4.320 -0.002 0.000 0.207 20 K C 1.866 178.467 176.600 0.000 0.000 1.049 20 K CA 1.434 57.737 56.287 0.028 0.000 0.931 20 K CB -0.267 32.237 32.500 0.007 0.000 0.714 20 K HN 0.322 nan 8.250 nan 0.000 0.440 21 L N 0.412 121.577 121.223 -0.097 0.000 2.027 21 L HA -0.053 4.286 4.340 -0.002 0.000 0.206 21 L C 1.806 178.595 176.870 -0.135 0.000 1.074 21 L CA 1.647 56.383 54.840 -0.174 0.000 0.745 21 L CB -0.632 41.217 42.059 -0.350 0.000 0.898 21 L HN 0.121 nan 8.230 nan 0.000 0.433 22 F N 0.234 120.153 119.950 -0.052 0.000 2.161 22 F HA -0.240 4.286 4.527 -0.001 0.000 0.300 22 F C 2.634 178.481 175.800 0.077 0.000 1.089 22 F CA 1.685 59.680 58.000 -0.009 0.000 1.282 22 F CB -1.138 37.898 39.000 0.060 0.000 1.010 22 F HN 0.362 nan 8.300 nan 0.000 0.485 23 N N 0.919 119.780 118.700 0.268 0.000 2.120 23 N HA -0.184 4.555 4.740 -0.002 0.000 0.188 23 N C 2.022 177.647 175.510 0.191 0.000 1.024 23 N CA 1.391 54.579 53.050 0.231 0.000 0.852 23 N CB -0.194 38.390 38.487 0.161 0.000 1.003 23 N HN 0.275 nan 8.380 nan 0.000 0.424 24 I N 1.031 121.665 120.570 0.107 0.000 2.226 24 I HA -0.291 3.878 4.170 -0.002 0.000 0.245 24 I C 2.478 178.619 176.117 0.040 0.000 1.100 24 I CA 1.079 62.416 61.300 0.062 0.000 1.374 24 I CB -0.149 37.873 38.000 0.037 0.000 1.057 24 I HN 0.176 nan 8.210 nan 0.000 0.413 25 M N -0.629 118.989 119.600 0.031 0.000 2.080 25 M HA -0.262 4.217 4.480 -0.002 0.000 0.260 25 M C 2.452 178.835 176.300 0.138 0.000 1.068 25 M CA 1.983 57.278 55.300 -0.008 0.000 1.109 25 M CB -0.789 31.666 32.600 -0.242 0.000 1.342 25 M HN 0.278 nan 8.290 nan 0.000 0.405 26 H N 0.575 119.784 119.070 0.233 0.000 2.293 26 H HA -0.103 4.452 4.556 -0.001 0.000 0.300 26 H C 1.781 177.190 175.328 0.135 0.000 1.082 26 H CA 2.120 58.374 56.048 0.343 0.000 1.308 26 H CB -0.012 29.946 29.762 0.326 0.000 1.375 26 H HN 0.390 nan 8.280 nan 0.000 0.495 27 E N 0.192 120.343 120.200 -0.082 0.000 2.077 27 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 27 E C 1.685 178.162 176.600 -0.206 0.000 0.989 27 E CA 1.183 57.488 56.400 -0.159 0.000 0.800 27 E CB 0.048 29.754 29.700 0.010 0.000 0.746 27 E HN 0.528 nan 8.360 nan 0.000 0.452 28 K N 0.337 120.623 120.400 -0.190 0.000 2.404 28 K HA 0.058 4.377 4.320 -0.002 0.000 0.194 28 K C -0.213 176.130 176.600 -0.429 0.000 1.023 28 K CA -0.002 56.154 56.287 -0.217 0.000 1.094 28 K CB 0.412 32.848 32.500 -0.106 0.000 0.841 28 K HN 0.051 nan 8.250 nan 0.000 0.523 29 Q N 0.857 120.205 119.800 -0.753 0.000 2.452 29 Q HA -0.188 4.151 4.340 -0.002 0.000 0.318 29 Q C -0.664 174.629 176.000 -1.179 0.000 1.386 29 Q CA 0.738 55.478 55.803 -1.770 0.000 0.872 29 Q CB -1.603 26.259 28.738 -1.461 0.000 1.151 29 Q HN 0.231 nan 8.270 nan 0.000 0.417 30 T N -0.161 114.087 114.554 -0.510 0.000 2.993 30 T HA 0.533 4.882 4.350 -0.002 0.000 0.312 30 T C -0.560 174.203 174.700 0.104 0.000 1.115 30 T CA -0.350 61.726 62.100 -0.041 0.000 1.027 30 T CB 0.888 69.714 68.868 -0.071 0.000 1.116 30 T HN 0.390 nan 8.240 nan 0.000 0.464 31 N N 3.667 122.482 118.700 0.191 0.000 2.299 31 N HA 0.241 4.980 4.740 -0.002 0.000 0.246 31 N C -0.586 174.965 175.510 0.068 0.000 1.254 31 N CA -0.498 52.589 53.050 0.061 0.000 0.879 31 N CB 0.139 38.690 38.487 0.106 0.000 1.214 31 N HN 0.396 nan 8.380 nan 0.000 0.510 32 L N 0.810 122.076 121.223 0.071 0.000 2.276 32 L HA 0.518 4.857 4.340 -0.002 0.000 0.286 32 L C -0.647 176.229 176.870 0.011 0.000 1.061 32 L CA -0.839 54.036 54.840 0.058 0.000 0.807 32 L CB 1.002 43.104 42.059 0.073 0.000 1.177 32 L HN 0.365 nan 8.230 nan 0.000 0.429 33 C N 5.647 124.956 119.300 0.015 0.000 2.322 33 C HA 0.875 5.334 4.460 -0.002 0.000 0.324 33 C C 0.340 175.325 174.990 -0.009 0.000 1.284 33 C CA -0.501 58.525 59.018 0.014 0.000 1.606 33 C CB -0.124 27.656 27.740 0.066 0.000 2.251 33 C HN 1.037 nan 8.230 nan 0.000 0.502 34 A N 4.869 127.662 122.820 -0.045 0.000 2.260 34 A HA 0.605 4.924 4.320 -0.002 0.000 0.308 34 A C 0.157 177.736 177.584 -0.007 0.000 1.254 34 A CA 0.014 52.020 52.037 -0.051 0.000 0.874 34 A CB 0.605 19.540 19.000 -0.108 0.000 1.153 34 A HN 1.113 nan 8.150 nan 0.000 0.527 35 S N 3.303 119.028 115.700 0.042 0.000 2.423 35 S HA 0.564 5.033 4.470 -0.002 0.000 0.317 35 S C -0.601 174.078 174.600 0.133 0.000 1.065 35 S CA -0.495 57.773 58.200 0.113 0.000 1.111 35 S CB -0.498 62.778 63.200 0.127 0.000 0.968 35 S HN 0.552 nan 8.310 nan 0.000 0.474 36 L N 5.711 126.990 121.223 0.094 0.000 2.298 36 L HA 0.503 4.842 4.340 -0.002 0.000 0.284 36 L C -0.542 176.285 176.870 -0.072 0.000 1.013 36 L CA -0.736 54.064 54.840 -0.066 0.000 0.824 36 L CB 1.387 43.312 42.059 -0.223 0.000 1.221 36 L HN 0.632 nan 8.230 nan 0.000 0.418 37 D N 3.928 124.217 120.400 -0.186 0.000 2.458 37 D HA 0.351 4.990 4.640 -0.002 0.000 0.258 37 D C -0.338 175.902 176.300 -0.100 0.000 1.134 37 D CA -0.292 53.534 54.000 -0.290 0.000 0.915 37 D CB 1.465 41.957 40.800 -0.513 0.000 1.028 37 D HN 0.219 nan 8.370 nan 0.000 0.508 38 V N -0.558 119.298 119.914 -0.097 0.000 3.046 38 V HA 0.534 4.652 4.120 -0.002 0.000 0.316 38 V C 1.367 177.445 176.094 -0.027 0.000 1.104 38 V CA -1.240 61.019 62.300 -0.069 0.000 1.006 38 V CB 2.433 34.169 31.823 -0.144 0.000 1.058 38 V HN 0.350 nan 8.190 nan 0.000 0.440 39 R N 0.537 121.031 120.500 -0.011 0.000 2.127 39 R HA 0.110 4.449 4.340 -0.002 0.000 0.217 39 R C 0.818 177.127 176.300 0.016 0.000 1.074 39 R CA 1.344 57.449 56.100 0.008 0.000 0.991 39 R CB 0.055 30.361 30.300 0.010 0.000 0.895 39 R HN 1.009 nan 8.270 nan 0.000 0.450 40 T N -3.687 110.866 114.554 -0.001 0.000 2.912 40 T HA 0.245 4.594 4.350 -0.002 0.000 0.288 40 T C 0.736 175.430 174.700 -0.011 0.000 1.030 40 T CA -0.787 61.314 62.100 0.001 0.000 1.020 40 T CB 2.008 70.872 68.868 -0.006 0.000 1.056 40 T HN -0.124 nan 8.240 nan 0.000 0.480 41 T N 0.947 115.497 114.554 -0.008 0.000 2.788 41 T HA -0.093 4.256 4.350 -0.002 0.000 0.268 41 T C 1.822 176.498 174.700 -0.040 0.000 1.044 41 T CA 1.581 63.665 62.100 -0.027 0.000 1.139 41 T CB -0.317 68.522 68.868 -0.049 0.000 0.867 41 T HN 0.767 nan 8.240 nan 0.000 0.454 42 K N 1.010 121.389 120.400 -0.036 0.000 2.032 42 K HA -0.172 4.147 4.320 -0.002 0.000 0.209 42 K C 2.196 178.769 176.600 -0.046 0.000 1.048 42 K CA 1.639 57.904 56.287 -0.036 0.000 0.927 42 K CB -0.050 32.433 32.500 -0.028 0.000 0.712 42 K HN 0.415 nan 8.250 nan 0.000 0.441 43 E N 0.452 120.620 120.200 -0.052 0.000 2.077 43 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 43 E C 2.025 178.554 176.600 -0.119 0.000 0.989 43 E CA 1.076 57.428 56.400 -0.080 0.000 0.800 43 E CB -0.133 29.518 29.700 -0.082 0.000 0.746 43 E HN 0.206 nan 8.360 nan 0.000 0.452 44 L N 1.162 122.322 121.223 -0.105 0.000 1.989 44 L HA -0.194 4.145 4.340 -0.002 0.000 0.211 44 L C 2.077 178.892 176.870 -0.092 0.000 1.071 44 L CA 1.687 56.458 54.840 -0.115 0.000 0.749 44 L CB -0.452 41.568 42.059 -0.066 0.000 0.890 44 L HN 0.117 nan 8.230 nan 0.000 0.431 45 L N -0.765 120.424 121.223 -0.058 0.000 2.131 45 L HA -0.205 4.134 4.340 -0.002 0.000 0.210 45 L C 2.510 179.360 176.870 -0.034 0.000 1.092 45 L CA 1.420 56.242 54.840 -0.030 0.000 0.759 45 L CB -0.726 41.321 42.059 -0.021 0.000 0.903 45 L HN 0.399 nan 8.230 nan 0.000 0.435 46 E N 0.337 120.506 120.200 -0.052 0.000 2.051 46 E HA -0.201 4.148 4.350 -0.002 0.000 0.192 46 E C 2.358 178.911 176.600 -0.078 0.000 0.991 46 E CA 1.065 57.435 56.400 -0.051 0.000 0.799 46 E CB -0.135 29.535 29.700 -0.049 0.000 0.748 46 E HN 0.460 nan 8.360 nan 0.000 0.449 47 L N 0.598 121.746 121.223 -0.125 0.000 2.093 47 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 47 L C 2.474 179.245 176.870 -0.165 0.000 1.085 47 L CA 0.605 55.345 54.840 -0.166 0.000 0.755 47 L CB -0.337 41.547 42.059 -0.292 0.000 0.904 47 L HN 0.044 nan 8.230 nan 0.000 0.435 48 V N -0.169 119.659 119.914 -0.143 0.000 2.407 48 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 48 V C 2.489 178.497 176.094 -0.143 0.000 1.055 48 V CA 1.866 64.077 62.300 -0.148 0.000 1.049 48 V CB -0.435 31.371 31.823 -0.029 0.000 0.662 48 V HN 0.423 nan 8.190 nan 0.000 0.455 49 E N 1.010 121.167 120.200 -0.072 0.000 2.058 49 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 49 E C 2.116 178.572 176.600 -0.241 0.000 0.997 49 E CA 1.820 58.179 56.400 -0.068 0.000 0.801 49 E CB -0.462 29.251 29.700 0.021 0.000 0.746 49 E HN 0.528 nan 8.360 nan 0.000 0.450 50 A N -0.302 122.415 122.820 -0.172 0.000 1.968 50 A HA -0.001 4.318 4.320 -0.002 0.000 0.217 50 A C 2.107 179.566 177.584 -0.209 0.000 1.169 50 A CA 1.031 52.971 52.037 -0.162 0.000 0.638 50 A CB -0.295 18.650 19.000 -0.091 0.000 0.812 50 A HN 0.323 nan 8.150 nan 0.000 0.446 51 L N -1.327 119.748 121.223 -0.246 0.000 2.463 51 L HA 0.135 4.474 4.340 -0.002 0.000 0.219 51 L C 2.625 179.292 176.870 -0.339 0.000 1.088 51 L CA 0.428 55.120 54.840 -0.247 0.000 0.849 51 L CB -0.449 41.476 42.059 -0.224 0.000 1.012 51 L HN 0.426 nan 8.230 nan 0.000 0.468 52 G N 1.968 110.478 108.800 -0.482 0.000 2.624 52 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.221 52 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.221 52 G C -0.752 174.038 174.900 -0.184 0.000 1.169 52 G CA 1.126 45.963 45.100 -0.438 0.000 0.771 52 G HN 0.297 nan 8.290 nan 0.000 0.598 53 P HA 0.002 nan 4.420 nan 0.000 0.222 53 P C 1.546 178.827 177.300 -0.032 0.000 1.147 53 P CA 1.128 64.214 63.100 -0.025 0.000 0.790 53 P CB 0.173 31.851 31.700 -0.037 0.000 0.780 54 K N -0.781 119.570 120.400 -0.082 0.000 2.358 54 K HA 0.241 4.560 4.320 -0.002 0.000 0.197 54 K C 1.073 177.640 176.600 -0.055 0.000 1.025 54 K CA -0.027 56.224 56.287 -0.059 0.000 1.104 54 K CB 0.196 32.669 32.500 -0.046 0.000 0.855 54 K HN 0.342 nan 8.250 nan 0.000 0.531 55 I N -2.816 117.707 120.570 -0.079 0.000 2.797 55 I HA 0.303 4.472 4.170 -0.002 0.000 0.307 55 I C 1.169 177.284 176.117 -0.004 0.000 1.033 55 I CA -1.031 60.223 61.300 -0.076 0.000 1.071 55 I CB 1.967 39.856 38.000 -0.186 0.000 1.255 55 I HN -0.100 nan 8.210 nan 0.000 0.445 56 C N 2.513 121.817 119.300 0.006 0.000 3.019 56 C HA 0.642 5.101 4.460 -0.002 0.000 0.295 56 C C 0.088 175.135 174.990 0.095 0.000 1.256 56 C CA -0.203 58.842 59.018 0.045 0.000 1.706 56 C CB -0.444 27.275 27.740 -0.034 0.000 2.153 56 C HN 0.737 nan 8.230 nan 0.000 0.618 57 L N 0.562 121.818 121.223 0.056 0.000 2.505 57 L HA 0.766 5.105 4.340 -0.002 0.000 0.259 57 L C -1.527 175.366 176.870 0.039 0.000 0.952 57 L CA -0.625 54.278 54.840 0.106 0.000 0.840 57 L CB 1.995 44.099 42.059 0.076 0.000 1.358 57 L HN 0.218 nan 8.230 nan 0.000 0.409 58 L N 3.872 125.157 121.223 0.104 0.000 2.325 58 L HA 0.570 4.909 4.340 -0.002 0.000 0.281 58 L C -0.790 176.139 176.870 0.099 0.000 1.004 58 L CA -0.176 54.671 54.840 0.011 0.000 0.823 58 L CB 1.222 43.254 42.059 -0.044 0.000 1.236 58 L HN 0.689 nan 8.230 nan 0.000 0.415 59 K N 3.811 124.220 120.400 0.016 0.000 2.264 59 K HA 0.427 4.746 4.320 -0.002 0.000 0.277 59 K C -0.396 176.110 176.600 -0.157 0.000 1.067 59 K CA -0.325 55.857 56.287 -0.175 0.000 0.900 59 K CB 0.572 32.899 32.500 -0.288 0.000 1.124 59 K HN 0.829 nan 8.250 nan 0.000 0.469 60 T N 1.092 115.545 114.554 -0.168 0.000 2.902 60 T HA 0.285 4.634 4.350 -0.002 0.000 0.280 60 T C -0.242 174.268 174.700 -0.317 0.000 0.992 60 T CA -0.583 61.489 62.100 -0.048 0.000 1.015 60 T CB 0.911 69.867 68.868 0.146 0.000 1.044 60 T HN 0.636 nan 8.240 nan 0.000 0.520 61 H N 0.491 119.521 119.070 -0.066 0.000 2.429 61 H HA 0.345 4.900 4.556 -0.002 0.000 0.231 61 H C 1.165 176.435 175.328 -0.096 0.000 1.416 61 H CA -0.510 55.473 56.048 -0.109 0.000 1.443 61 H CB 0.395 30.096 29.762 -0.101 0.000 1.591 61 H HN 0.539 nan 8.280 nan 0.000 0.507 62 V N -1.897 117.978 119.914 -0.066 0.000 2.594 62 V HA -0.172 3.947 4.120 -0.002 0.000 0.253 62 V C 1.458 177.389 176.094 -0.272 0.000 1.069 62 V CA 1.701 63.914 62.300 -0.144 0.000 1.082 62 V CB 0.162 31.789 31.823 -0.326 0.000 0.680 62 V HN 0.445 nan 8.190 nan 0.000 0.469 63 D N 1.411 121.613 120.400 -0.330 0.000 2.310 63 D HA -0.022 4.617 4.640 -0.002 0.000 0.212 63 D C 1.873 178.136 176.300 -0.061 0.000 0.965 63 D CA 1.949 55.792 54.000 -0.262 0.000 0.879 63 D CB 0.034 40.688 40.800 -0.243 0.000 0.921 63 D HN 0.796 nan 8.370 nan 0.000 0.510 64 I N -2.450 118.109 120.570 -0.017 0.000 3.956 64 I HA 0.156 4.325 4.170 -0.002 0.000 0.333 64 I C 0.421 176.566 176.117 0.046 0.000 1.302 64 I CA -0.238 61.071 61.300 0.016 0.000 1.122 64 I CB 0.045 38.047 38.000 0.004 0.000 1.013 64 I HN -0.268 nan 8.210 nan 0.000 0.405 65 L N 2.366 123.637 121.223 0.080 0.000 2.426 65 L HA 0.138 4.477 4.340 -0.002 0.000 0.271 65 L C 1.691 178.640 176.870 0.131 0.000 1.169 65 L CA 0.101 55.011 54.840 0.117 0.000 0.836 65 L CB 1.354 43.533 42.059 0.201 0.000 1.112 65 L HN 0.338 nan 8.230 nan 0.000 0.465 66 T N -3.457 111.155 114.554 0.096 0.000 3.065 66 T HA 0.022 4.371 4.350 -0.002 0.000 0.252 66 T C 0.422 175.176 174.700 0.091 0.000 1.099 66 T CA 0.283 62.433 62.100 0.084 0.000 1.063 66 T CB -0.140 68.758 68.868 0.050 0.000 0.948 66 T HN 0.700 nan 8.240 nan 0.000 0.506 67 D N 0.196 120.656 120.400 0.100 0.000 2.895 67 D HA 0.223 4.862 4.640 -0.002 0.000 0.350 67 D C -0.388 175.962 176.300 0.082 0.000 1.389 67 D CA -1.012 53.031 54.000 0.070 0.000 0.812 67 D CB -1.096 39.716 40.800 0.020 0.000 1.164 67 D HN 0.368 nan 8.370 nan 0.000 0.455 68 F N 2.519 122.491 119.950 0.037 0.000 2.518 68 F HA 0.424 4.950 4.527 -0.000 0.000 0.359 68 F C 0.129 175.916 175.800 -0.021 0.000 1.118 68 F CA 0.219 58.242 58.000 0.038 0.000 1.287 68 F CB 0.754 39.865 39.000 0.185 0.000 1.132 68 F HN 0.131 nan 8.300 nan 0.000 0.587 69 S N 6.382 121.441 115.700 -1.068 0.000 2.543 69 S HA 0.301 4.770 4.470 -0.002 0.000 0.274 69 S C 0.129 174.174 174.600 -0.925 0.000 1.149 69 S CA -1.053 56.700 58.200 -0.744 0.000 0.866 69 S CB 1.412 64.415 63.200 -0.329 0.000 1.111 69 S HN 0.650 nan 8.310 nan 0.000 0.457 70 M N 1.569 120.848 119.600 -0.535 0.000 2.117 70 M HA -0.036 4.443 4.480 -0.002 0.000 0.262 70 M C 2.021 178.145 176.300 -0.292 0.000 1.065 70 M CA 1.938 57.026 55.300 -0.354 0.000 1.114 70 M CB -1.498 31.035 32.600 -0.111 0.000 1.361 70 M HN 1.022 nan 8.290 nan 0.000 0.408 71 E N -0.596 119.466 120.200 -0.231 0.000 2.112 71 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 71 E C 1.968 178.457 176.600 -0.184 0.000 0.979 71 E CA 1.040 57.338 56.400 -0.169 0.000 0.814 71 E CB 0.014 29.644 29.700 -0.118 0.000 0.762 71 E HN 0.506 nan 8.360 nan 0.000 0.460 72 G N -0.752 107.910 108.800 -0.229 0.000 2.662 72 G HA2 -0.051 3.908 3.960 -0.002 0.000 0.212 72 G HA3 -0.051 3.908 3.960 -0.002 0.000 0.212 72 G C 1.285 176.047 174.900 -0.230 0.000 1.141 72 G CA 0.764 45.746 45.100 -0.197 0.000 0.797 72 G HN 0.190 nan 8.290 nan 0.000 0.531 73 T N 0.049 114.384 114.554 -0.364 0.000 3.205 73 T HA 0.066 4.414 4.350 -0.002 0.000 0.238 73 T C 2.461 176.945 174.700 -0.360 0.000 0.974 73 T CA 0.610 62.495 62.100 -0.358 0.000 1.246 73 T CB -0.152 68.419 68.868 -0.494 0.000 1.007 73 T HN -0.057 nan 8.240 nan 0.000 0.414 74 V N 2.317 121.927 119.914 -0.506 0.000 2.295 74 V HA -0.151 3.968 4.120 -0.002 0.000 0.246 74 V C 2.556 178.498 176.094 -0.252 0.000 1.049 74 V CA 1.768 63.778 62.300 -0.482 0.000 1.024 74 V CB -0.572 30.900 31.823 -0.585 0.000 0.648 74 V HN 0.399 nan 8.190 nan 0.000 0.447 75 K N 0.629 120.909 120.400 -0.200 0.000 1.991 75 K HA -0.176 4.143 4.320 -0.002 0.000 0.212 75 K C -0.030 176.515 176.600 -0.091 0.000 1.049 75 K CA 2.129 58.346 56.287 -0.117 0.000 0.932 75 K CB -1.168 31.269 32.500 -0.105 0.000 0.717 75 K HN 0.443 nan 8.250 nan 0.000 0.441 76 P HA -0.147 nan 4.420 nan 0.000 0.221 76 P C 1.465 178.749 177.300 -0.027 0.000 1.150 76 P CA 0.863 63.929 63.100 -0.056 0.000 0.800 76 P CB 0.052 31.718 31.700 -0.057 0.000 0.787 77 L N 0.132 121.324 121.223 -0.051 0.000 2.056 77 L HA -0.053 4.286 4.340 -0.002 0.000 0.207 77 L C 2.349 179.234 176.870 0.024 0.000 1.078 77 L CA 1.926 56.771 54.840 0.009 0.000 0.749 77 L CB -1.033 40.993 42.059 -0.055 0.000 0.901 77 L HN -0.243 nan 8.230 nan 0.000 0.433 78 K N -0.451 119.938 120.400 -0.019 0.000 2.097 78 K HA -0.001 4.318 4.320 -0.002 0.000 0.205 78 K C 2.061 178.624 176.600 -0.062 0.000 1.050 78 K CA 1.220 57.495 56.287 -0.020 0.000 0.938 78 K CB -0.535 31.965 32.500 0.001 0.000 0.718 78 K HN 0.412 nan 8.250 nan 0.000 0.442 79 A N 1.236 124.028 122.820 -0.047 0.000 1.902 79 A HA -0.115 4.204 4.320 -0.002 0.000 0.217 79 A C 2.314 179.859 177.584 -0.066 0.000 1.181 79 A CA 1.166 53.168 52.037 -0.058 0.000 0.623 79 A CB -0.560 18.415 19.000 -0.042 0.000 0.818 79 A HN 0.188 nan 8.150 nan 0.000 0.443 80 L N -0.757 120.470 121.223 0.006 0.000 2.056 80 L HA -0.146 4.193 4.340 -0.002 0.000 0.207 80 L C 2.922 179.728 176.870 -0.108 0.000 1.078 80 L CA 1.436 56.358 54.840 0.136 0.000 0.749 80 L CB -0.452 41.821 42.059 0.355 0.000 0.901 80 L HN 0.509 nan 8.230 nan 0.000 0.433 81 S N -0.177 115.250 115.700 -0.454 0.000 2.370 81 S HA -0.219 4.250 4.470 -0.002 0.000 0.226 81 S C 2.085 176.311 174.600 -0.623 0.000 1.033 81 S CA 1.415 58.920 58.200 -1.158 0.000 1.011 81 S CB -0.074 62.759 63.200 -0.611 0.000 0.852 81 S HN 0.438 nan 8.310 nan 0.000 0.457 82 A N 1.236 123.868 122.820 -0.314 0.000 1.897 82 A HA 0.022 4.341 4.320 -0.002 0.000 0.215 82 A C 2.143 179.611 177.584 -0.193 0.000 1.181 82 A CA 1.623 53.539 52.037 -0.202 0.000 0.620 82 A CB -0.693 18.228 19.000 -0.133 0.000 0.821 82 A HN 0.635 nan 8.150 nan 0.000 0.443 83 K N -1.677 118.587 120.400 -0.227 0.000 2.026 83 K HA -0.171 4.148 4.320 -0.002 0.000 0.208 83 K C 1.295 177.664 176.600 -0.385 0.000 1.048 83 K CA 1.814 57.898 56.287 -0.338 0.000 0.929 83 K CB -0.266 31.946 32.500 -0.479 0.000 0.713 83 K HN 0.524 nan 8.250 nan 0.000 0.439 84 Y N 0.161 120.458 120.300 -0.004 0.000 2.457 84 Y HA 0.158 4.706 4.550 -0.004 0.000 0.263 84 Y C -0.036 175.922 175.900 0.097 0.000 1.164 84 Y CA -0.134 58.030 58.100 0.107 0.000 1.274 84 Y CB 0.091 38.739 38.460 0.314 0.000 1.097 84 Y HN 0.215 nan 8.280 nan 0.000 0.523 85 N N 0.982 119.699 118.700 0.030 0.000 2.573 85 N HA -0.213 4.526 4.740 -0.002 0.000 0.275 85 N C -1.434 174.149 175.510 0.120 0.000 1.208 85 N CA 0.777 53.827 53.050 0.000 0.000 0.688 85 N CB -1.412 37.099 38.487 0.040 0.000 0.882 85 N HN 0.356 nan 8.380 nan 0.000 0.548 86 F N -0.720 119.268 119.950 0.064 0.000 2.668 86 F HA 0.729 5.254 4.527 -0.003 0.000 0.309 86 F C -0.811 175.020 175.800 0.052 0.000 1.117 86 F CA -1.332 56.696 58.000 0.046 0.000 0.951 86 F CB 0.935 39.967 39.000 0.052 0.000 1.323 86 F HN -0.063 nan 8.300 nan 0.000 0.451 87 L N 2.031 123.434 121.223 0.301 0.000 2.365 87 L HA 0.618 4.957 4.340 -0.002 0.000 0.267 87 L C -0.674 176.404 176.870 0.348 0.000 1.033 87 L CA -1.214 53.746 54.840 0.200 0.000 0.802 87 L CB 1.730 43.844 42.059 0.091 0.000 1.267 87 L HN 0.596 nan 8.230 nan 0.000 0.457 88 L N 1.531 122.924 121.223 0.282 0.000 2.307 88 L HA 0.430 4.769 4.340 -0.002 0.000 0.284 88 L C -1.081 175.984 176.870 0.325 0.000 1.023 88 L CA -0.330 54.724 54.840 0.357 0.000 0.810 88 L CB 1.703 44.023 42.059 0.435 0.000 1.231 88 L HN 0.332 nan 8.230 nan 0.000 0.423 89 F N 3.591 123.608 119.950 0.112 0.000 2.553 89 F HA 0.438 4.964 4.527 -0.001 0.000 0.335 89 F C -0.240 175.557 175.800 -0.005 0.000 1.148 89 F CA -1.314 56.693 58.000 0.013 0.000 0.963 89 F CB 1.326 40.312 39.000 -0.023 0.000 1.217 89 F HN 0.416 nan 8.300 nan 0.000 0.441 90 E N 3.871 124.097 120.200 0.043 0.000 2.283 90 E HA 0.185 4.534 4.350 -0.002 0.000 0.278 90 E C 0.693 177.005 176.600 -0.479 0.000 1.027 90 E CA 0.061 56.338 56.400 -0.206 0.000 0.843 90 E CB 1.141 30.755 29.700 -0.144 0.000 1.062 90 E HN 0.702 nan 8.360 nan 0.000 0.401 91 N N 3.977 122.277 118.700 -0.668 0.000 2.104 91 N HA -0.224 4.515 4.740 -0.002 0.000 0.190 91 N C 0.167 175.414 175.510 -0.437 0.000 1.024 91 N CA 0.892 53.530 53.050 -0.687 0.000 0.853 91 N CB -0.034 37.972 38.487 -0.801 0.000 1.008 91 N HN 0.519 nan 8.380 nan 0.000 0.424 92 R N 1.180 121.417 120.500 -0.439 0.000 3.150 92 R HA -0.134 4.205 4.340 -0.002 0.000 0.279 92 R C -0.794 175.109 176.300 -0.663 0.000 0.742 92 R CA 0.658 56.414 56.100 -0.574 0.000 1.080 92 R CB -0.029 29.812 30.300 -0.766 0.000 0.918 92 R HN 0.268 nan 8.270 nan 0.000 0.386 93 K N 5.976 126.108 120.400 -0.447 0.000 2.150 93 K HA 0.079 4.398 4.320 -0.002 0.000 0.261 93 K C -0.648 175.811 176.600 -0.235 0.000 1.127 93 K CA -0.259 55.828 56.287 -0.333 0.000 0.989 93 K CB 0.272 32.641 32.500 -0.219 0.000 1.475 93 K HN 0.305 nan 8.250 nan 0.000 0.391 94 F N 1.449 121.372 119.950 -0.045 0.000 2.607 94 F HA -0.032 4.494 4.527 -0.002 0.000 0.374 94 F C 1.178 177.028 175.800 0.084 0.000 1.104 94 F CA 0.249 58.251 58.000 0.002 0.000 1.296 94 F CB 0.610 39.574 39.000 -0.059 0.000 1.085 94 F HN 0.495 nan 8.300 nan 0.000 0.584 95 A N 2.394 125.380 122.820 0.277 0.000 3.165 95 A HA 0.362 4.681 4.320 -0.002 0.000 0.212 95 A C -0.716 176.957 177.584 0.148 0.000 0.935 95 A CA -0.357 51.814 52.037 0.223 0.000 1.100 95 A CB -0.172 18.957 19.000 0.215 0.000 1.260 95 A HN 0.638 nan 8.150 nan 0.000 0.532 96 D N -0.255 120.232 120.400 0.145 0.000 2.677 96 D HA 0.675 5.314 4.640 -0.002 0.000 0.298 96 D C -0.755 175.589 176.300 0.073 0.000 1.250 96 D CA 0.015 54.074 54.000 0.098 0.000 0.888 96 D CB 2.320 43.181 40.800 0.101 0.000 1.397 96 D HN 0.497 nan 8.370 nan 0.000 0.461 97 I N -3.218 117.382 120.570 0.050 0.000 3.466 97 I HA 0.849 5.018 4.170 -0.002 0.000 0.311 97 I C 0.794 176.924 176.117 0.022 0.000 1.155 97 I CA -0.365 60.953 61.300 0.029 0.000 0.959 97 I CB 1.468 39.482 38.000 0.023 0.000 1.332 97 I HN 0.610 nan 8.210 nan 0.000 0.483 98 G N 1.973 110.778 108.800 0.009 0.000 2.601 98 G HA2 -0.284 3.674 3.960 -0.002 0.000 0.252 98 G HA3 -0.284 3.674 3.960 -0.002 0.000 0.252 98 G C 0.292 175.198 174.900 0.010 0.000 1.294 98 G CA 0.524 45.629 45.100 0.008 0.000 0.912 98 G HN 0.889 nan 8.290 nan 0.000 0.574 99 N N -0.174 118.534 118.700 0.013 0.000 2.223 99 N HA -0.103 4.636 4.740 -0.002 0.000 0.185 99 N C 2.411 177.939 175.510 0.030 0.000 1.016 99 N CA 1.964 55.025 53.050 0.017 0.000 0.863 99 N CB -0.604 37.893 38.487 0.016 0.000 0.983 99 N HN 0.627 nan 8.380 nan 0.000 0.429 100 T N 0.928 115.504 114.554 0.037 0.000 2.622 100 T HA -0.096 4.253 4.350 -0.002 0.000 0.266 100 T C 2.053 176.797 174.700 0.073 0.000 1.047 100 T CA 0.970 63.104 62.100 0.056 0.000 1.159 100 T CB -0.487 68.415 68.868 0.058 0.000 0.863 100 T HN 0.006 nan 8.240 nan 0.000 0.422 101 V N 1.103 121.053 119.914 0.060 0.000 2.515 101 V HA -0.122 3.997 4.120 -0.002 0.000 0.250 101 V C 2.321 178.415 176.094 0.001 0.000 1.058 101 V CA 1.654 63.986 62.300 0.054 0.000 1.064 101 V CB -0.386 31.450 31.823 0.021 0.000 0.675 101 V HN 0.456 nan 8.190 nan 0.000 0.461 102 K N -0.400 120.006 120.400 0.009 0.000 2.057 102 K HA -0.110 4.209 4.320 -0.002 0.000 0.207 102 K C 1.991 178.622 176.600 0.051 0.000 1.049 102 K CA 1.569 57.871 56.287 0.025 0.000 0.931 102 K CB -0.239 32.267 32.500 0.011 0.000 0.714 102 K HN 0.403 nan 8.250 nan 0.000 0.440 103 L N 0.881 122.137 121.223 0.055 0.000 2.240 103 L HA -0.141 4.198 4.340 -0.002 0.000 0.211 103 L C 2.321 179.260 176.870 0.115 0.000 1.106 103 L CA 0.956 55.835 54.840 0.065 0.000 0.793 103 L CB -0.267 41.826 42.059 0.057 0.000 0.927 103 L HN 0.212 nan 8.230 nan 0.000 0.446 104 Q N -1.130 118.768 119.800 0.164 0.000 2.224 104 Q HA -0.224 4.115 4.340 -0.002 0.000 0.203 104 Q C 1.905 178.143 176.000 0.397 0.000 0.970 104 Q CA 1.526 57.498 55.803 0.280 0.000 0.865 104 Q CB -0.073 28.881 28.738 0.361 0.000 0.922 104 Q HN 0.471 nan 8.270 nan 0.000 0.445 105 Y N 0.307 120.624 120.300 0.028 0.000 2.347 105 Y HA -0.058 4.491 4.550 -0.002 0.000 0.294 105 Y C 2.329 178.208 175.900 -0.035 0.000 1.117 105 Y CA 1.225 59.248 58.100 -0.129 0.000 1.184 105 Y CB -0.110 37.986 38.460 -0.607 0.000 1.047 105 Y HN 0.088 nan 8.280 nan 0.000 0.546 106 S N -0.152 115.479 115.700 -0.115 0.000 2.456 106 S HA 0.449 4.918 4.470 -0.002 0.000 0.224 106 S C 1.177 175.745 174.600 -0.053 0.000 1.035 106 S CA 0.143 58.220 58.200 -0.204 0.000 0.940 106 S CB -0.350 62.755 63.200 -0.157 0.000 0.799 106 S HN 0.410 nan 8.310 nan 0.000 0.508 107 A N 1.121 123.957 122.820 0.026 0.000 3.944 107 A HA 0.849 5.168 4.320 -0.002 0.000 0.151 107 A C 1.124 178.768 177.584 0.100 0.000 1.301 107 A CA -0.193 51.878 52.037 0.057 0.000 1.020 107 A CB -0.601 18.426 19.000 0.045 0.000 1.627 107 A HN 1.675 nan 8.150 nan 0.000 0.661 108 G N -2.354 106.495 108.800 0.082 0.000 2.697 108 G HA2 0.012 3.971 3.960 -0.002 0.000 0.240 108 G HA3 0.012 3.971 3.960 -0.002 0.000 0.240 108 G C 0.886 175.809 174.900 0.037 0.000 1.346 108 G CA 1.075 46.221 45.100 0.076 0.000 0.887 108 G HN 2.103 nan 8.290 nan 0.000 0.569 109 V N -3.432 116.436 119.914 -0.076 0.000 2.719 109 V HA 0.094 4.213 4.120 -0.002 0.000 0.252 109 V C 2.203 178.249 176.094 -0.079 0.000 1.065 109 V CA 2.430 64.643 62.300 -0.144 0.000 1.086 109 V CB -0.896 30.736 31.823 -0.319 0.000 0.700 109 V HN 0.774 nan 8.190 nan 0.000 0.467 110 Y N 0.915 121.289 120.300 0.123 0.000 2.337 110 Y HA 0.302 4.851 4.550 -0.003 0.000 0.293 110 Y C 1.754 177.886 175.900 0.387 0.000 1.123 110 Y CA 0.184 58.340 58.100 0.092 0.000 1.201 110 Y CB -0.481 37.901 38.460 -0.131 0.000 1.011 110 Y HN 0.199 nan 8.280 nan 0.000 0.545 111 R N 0.225 120.934 120.500 0.348 0.000 3.301 111 R HA -0.250 4.089 4.340 -0.002 0.000 0.249 111 R C 0.814 177.209 176.300 0.157 0.000 0.964 111 R CA 0.520 56.760 56.100 0.233 0.000 0.653 111 R CB -2.265 28.183 30.300 0.248 0.000 1.043 111 R HN 0.443 nan 8.270 nan 0.000 0.454 112 I N -0.393 120.197 120.570 0.034 0.000 2.185 112 I HA -0.375 3.794 4.170 -0.002 0.000 0.246 112 I C 2.608 178.299 176.117 -0.710 0.000 1.088 112 I CA 1.898 62.925 61.300 -0.455 0.000 1.347 112 I CB -0.359 37.590 38.000 -0.085 0.000 1.041 112 I HN 0.576 nan 8.210 nan 0.000 0.415 113 A N 0.136 122.548 122.820 -0.679 0.000 2.070 113 A HA -0.207 4.112 4.320 -0.002 0.000 0.220 113 A C 2.163 179.519 177.584 -0.381 0.000 1.159 113 A CA 1.511 53.050 52.037 -0.830 0.000 0.656 113 A CB -0.541 17.680 19.000 -1.299 0.000 0.800 113 A HN 0.493 nan 8.150 nan 0.000 0.453 114 E N -1.125 118.937 120.200 -0.231 0.000 2.208 114 E HA -0.127 4.222 4.350 -0.002 0.000 0.193 114 E C 1.595 178.273 176.600 0.129 0.000 0.988 114 E CA 1.221 57.620 56.400 -0.001 0.000 0.828 114 E CB -0.101 29.683 29.700 0.142 0.000 0.763 114 E HN 1.066 nan 8.360 nan 0.000 0.478 115 W N -1.261 120.070 121.300 0.051 0.000 2.701 115 W HA 0.490 5.151 4.660 0.001 0.000 0.254 115 W C 0.154 176.733 176.519 0.099 0.000 1.017 115 W CA -0.233 57.157 57.345 0.075 0.000 1.326 115 W CB -0.015 29.506 29.460 0.101 0.000 0.881 115 W HN -0.199 nan 8.180 nan 0.000 0.647 116 A N 3.171 125.739 122.820 -0.419 0.000 2.350 116 A HA 0.181 4.499 4.320 -0.002 0.000 0.293 116 A C 1.073 178.648 177.584 -0.015 0.000 1.231 116 A CA 0.143 52.038 52.037 -0.237 0.000 0.883 116 A CB 0.137 18.822 19.000 -0.525 0.000 1.133 116 A HN 0.176 nan 8.150 nan 0.000 0.533 117 D N 1.892 122.336 120.400 0.073 0.000 2.117 117 D HA -0.072 4.567 4.640 -0.002 0.000 0.197 117 D C 0.375 176.683 176.300 0.012 0.000 0.987 117 D CA 1.609 55.639 54.000 0.050 0.000 0.829 117 D CB 0.171 41.000 40.800 0.049 0.000 0.961 117 D HN 0.598 nan 8.370 nan 0.000 0.460 118 I N 0.112 120.692 120.570 0.017 0.000 2.608 118 I HA 0.169 4.338 4.170 -0.002 0.000 0.295 118 I C 0.023 176.177 176.117 0.061 0.000 1.049 118 I CA -0.451 60.799 61.300 -0.083 0.000 1.063 118 I CB 2.449 40.292 38.000 -0.262 0.000 1.248 118 I HN -0.147 nan 8.210 nan 0.000 0.424 119 T N 0.872 115.409 114.554 -0.029 0.000 2.831 119 T HA 0.674 5.023 4.350 -0.002 0.000 0.287 119 T C -1.003 173.714 174.700 0.028 0.000 1.070 119 T CA -0.967 61.221 62.100 0.146 0.000 1.010 119 T CB 2.016 70.964 68.868 0.134 0.000 1.264 119 T HN 0.617 nan 8.240 nan 0.000 0.532 120 N N -0.665 118.134 118.700 0.164 0.000 2.357 120 N HA 0.736 5.475 4.740 -0.002 0.000 0.284 120 N C -1.583 173.955 175.510 0.047 0.000 1.236 120 N CA -1.015 52.056 53.050 0.036 0.000 0.774 120 N CB 1.797 40.337 38.487 0.087 0.000 1.534 120 N HN 1.145 nan 8.380 nan 0.000 0.478 121 A N -0.058 122.741 122.820 -0.035 0.000 2.539 121 A HA 0.538 4.857 4.320 -0.002 0.000 0.296 121 A C -1.386 176.170 177.584 -0.046 0.000 1.073 121 A CA -0.727 51.310 52.037 -0.001 0.000 0.700 121 A CB 0.994 20.022 19.000 0.046 0.000 1.296 121 A HN 0.740 nan 8.150 nan 0.000 0.405 122 H N 0.866 119.994 119.070 0.096 0.000 2.580 122 H HA 0.291 4.846 4.556 -0.002 0.000 0.322 122 H C 1.421 176.811 175.328 0.103 0.000 1.082 122 H CA 0.881 57.004 56.048 0.125 0.000 1.383 122 H CB 1.643 31.481 29.762 0.127 0.000 1.450 122 H HN 0.854 nan 8.280 nan 0.000 0.505 123 G N 2.578 111.496 108.800 0.197 0.000 2.744 123 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.211 123 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.211 123 G C 1.617 176.527 174.900 0.016 0.000 1.143 123 G CA 0.268 45.384 45.100 0.025 0.000 0.788 123 G HN 0.512 nan 8.290 nan 0.000 0.534 124 V N 1.669 121.695 119.914 0.188 0.000 2.453 124 V HA -0.220 3.899 4.120 -0.002 0.000 0.252 124 V C 2.904 179.058 176.094 0.100 0.000 1.068 124 V CA 2.369 64.797 62.300 0.213 0.000 1.070 124 V CB -0.148 31.854 31.823 0.298 0.000 0.664 124 V HN 0.373 nan 8.190 nan 0.000 0.461 125 V N -1.067 118.901 119.914 0.090 0.000 3.510 125 V HA 0.539 4.658 4.120 -0.002 0.000 0.270 125 V C 1.064 177.179 176.094 0.035 0.000 1.201 125 V CA 0.571 62.908 62.300 0.061 0.000 1.166 125 V CB -1.505 30.359 31.823 0.069 0.000 0.825 125 V HN 1.232 nan 8.190 nan 0.000 0.484 126 G N 0.733 109.544 108.800 0.019 0.000 2.661 126 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.685 126 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.685 126 G C -1.348 173.555 174.900 0.004 0.000 1.298 126 G CA -0.211 44.890 45.100 0.002 0.000 0.855 126 G HN 0.283 nan 8.290 nan 0.000 0.560 127 P HA -0.082 nan 4.420 nan 0.000 0.223 127 P C 1.841 179.147 177.300 0.010 0.000 1.144 127 P CA 1.869 64.973 63.100 0.007 0.000 0.783 127 P CB -0.348 31.358 31.700 0.010 0.000 0.771 128 G N 0.492 109.298 108.800 0.009 0.000 2.479 128 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.220 128 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.220 128 G C 1.512 176.413 174.900 0.002 0.000 1.115 128 G CA 0.156 45.259 45.100 0.005 0.000 0.757 128 G HN 0.336 nan 8.290 nan 0.000 0.560 129 I N 0.062 120.639 120.570 0.011 0.000 2.439 129 I HA -0.069 4.100 4.170 -0.002 0.000 0.251 129 I C 2.527 178.644 176.117 -0.001 0.000 1.139 129 I CA 0.484 61.787 61.300 0.005 0.000 1.438 129 I CB 0.185 38.205 38.000 0.033 0.000 1.085 129 I HN 0.061 nan 8.210 nan 0.000 0.427 130 V N 0.772 120.701 119.914 0.025 0.000 2.283 130 V HA -0.235 3.884 4.120 -0.002 0.000 0.243 130 V C 2.655 178.769 176.094 0.033 0.000 1.039 130 V CA 2.011 64.360 62.300 0.082 0.000 1.016 130 V CB -0.835 31.041 31.823 0.088 0.000 0.650 130 V HN 0.633 nan 8.190 nan 0.000 0.449 131 S N 0.940 116.635 115.700 -0.008 0.000 2.382 131 S HA -0.099 4.370 4.470 -0.002 0.000 0.228 131 S C 2.065 176.608 174.600 -0.095 0.000 1.027 131 S CA 1.445 59.610 58.200 -0.057 0.000 0.991 131 S CB -0.913 62.268 63.200 -0.031 0.000 0.823 131 S HN 0.545 nan 8.310 nan 0.000 0.469 132 G N 1.950 110.709 108.800 -0.068 0.000 2.404 132 G HA2 0.021 3.980 3.960 -0.002 0.000 0.215 132 G HA3 0.021 3.980 3.960 -0.002 0.000 0.215 132 G C 1.468 176.304 174.900 -0.108 0.000 1.174 132 G CA 0.776 45.832 45.100 -0.073 0.000 0.780 132 G HN 0.493 nan 8.290 nan 0.000 0.537 133 L N 0.216 121.357 121.223 -0.137 0.000 2.141 133 L HA -0.020 4.318 4.340 -0.002 0.000 0.209 133 L C 2.805 179.521 176.870 -0.257 0.000 1.094 133 L CA 1.300 56.023 54.840 -0.194 0.000 0.763 133 L CB -0.285 41.611 42.059 -0.272 0.000 0.908 133 L HN 0.241 nan 8.230 nan 0.000 0.437 134 K N 0.257 120.319 120.400 -0.565 0.000 2.026 134 K HA -0.260 4.059 4.320 -0.002 0.000 0.208 134 K C 2.177 178.473 176.600 -0.506 0.000 1.048 134 K CA 1.592 57.192 56.287 -1.146 0.000 0.929 134 K CB -0.040 31.898 32.500 -0.937 0.000 0.713 134 K HN 0.267 nan 8.250 nan 0.000 0.439 135 Q N -0.052 119.582 119.800 -0.277 0.000 2.084 135 Q HA -0.162 4.177 4.340 -0.002 0.000 0.202 135 Q C 1.908 177.847 176.000 -0.102 0.000 0.978 135 Q CA 1.574 57.284 55.803 -0.156 0.000 0.844 135 Q CB -0.175 28.501 28.738 -0.102 0.000 0.898 135 Q HN 0.434 nan 8.270 nan 0.000 0.426 136 A N 0.799 123.586 122.820 -0.055 0.000 1.902 136 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 136 A C 2.293 179.871 177.584 -0.011 0.000 1.181 136 A CA 1.749 53.788 52.037 0.005 0.000 0.623 136 A CB -1.038 18.039 19.000 0.128 0.000 0.818 136 A HN 0.565 nan 8.150 nan 0.000 0.443 137 A N 0.052 122.912 122.820 0.068 0.000 1.883 137 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 137 A C 1.906 179.473 177.584 -0.028 0.000 1.186 137 A CA 1.753 53.829 52.037 0.064 0.000 0.624 137 A CB -0.635 18.471 19.000 0.176 0.000 0.822 137 A HN 0.661 nan 8.150 nan 0.000 0.444 138 E N -0.215 119.941 120.200 -0.074 0.000 2.110 138 E HA -0.192 4.156 4.350 -0.002 0.000 0.193 138 E C 1.879 178.451 176.600 -0.047 0.000 0.988 138 E CA 1.319 57.683 56.400 -0.061 0.000 0.804 138 E CB -0.209 29.440 29.700 -0.085 0.000 0.745 138 E HN 0.765 nan 8.360 nan 0.000 0.458 139 E N 0.430 120.598 120.200 -0.053 0.000 2.216 139 E HA -0.082 4.267 4.350 -0.002 0.000 0.192 139 E C 2.034 178.607 176.600 -0.044 0.000 0.988 139 E CA 0.618 56.992 56.400 -0.043 0.000 0.834 139 E CB 0.280 29.954 29.700 -0.042 0.000 0.772 139 E HN 0.074 nan 8.360 nan 0.000 0.479 140 V N 0.105 119.982 119.914 -0.061 0.000 2.599 140 V HA -0.008 4.110 4.120 -0.002 0.000 0.245 140 V C 1.103 177.169 176.094 -0.046 0.000 1.046 140 V CA 1.127 63.385 62.300 -0.070 0.000 1.065 140 V CB 0.752 32.491 31.823 -0.139 0.000 0.703 140 V HN 0.148 nan 8.190 nan 0.000 0.464 141 T N -1.082 113.451 114.554 -0.035 0.000 2.821 141 T HA 0.309 4.658 4.350 -0.002 0.000 0.306 141 T C 0.257 174.956 174.700 -0.001 0.000 1.313 141 T CA -0.442 61.650 62.100 -0.013 0.000 1.012 141 T CB 1.987 70.851 68.868 -0.008 0.000 1.298 141 T HN 0.336 nan 8.240 nan 0.000 0.502 142 K N 0.909 121.313 120.400 0.007 0.000 2.379 142 K HA 0.295 4.614 4.320 -0.002 0.000 0.194 142 K C 0.274 176.888 176.600 0.023 0.000 1.031 142 K CA -0.216 56.078 56.287 0.012 0.000 1.037 142 K CB 0.301 32.807 32.500 0.010 0.000 0.824 142 K HN 0.338 nan 8.250 nan 0.000 0.516 143 E N 2.683 122.898 120.200 0.026 0.000 2.398 143 E HA 0.138 4.487 4.350 -0.002 0.000 0.263 143 E C -2.323 174.306 176.600 0.049 0.000 1.046 143 E CA -2.359 54.061 56.400 0.034 0.000 0.908 143 E CB 0.140 29.860 29.700 0.034 0.000 0.963 143 E HN 0.050 nan 8.360 nan 0.000 0.431 144 P HA 0.038 nan 4.420 nan 0.000 0.264 144 P C -0.339 177.009 177.300 0.080 0.000 1.193 144 P CA 0.509 63.648 63.100 0.066 0.000 0.763 144 P CB 0.566 32.294 31.700 0.046 0.000 0.810 145 R N 1.994 122.575 120.500 0.136 0.000 2.686 145 R HA 0.802 5.141 4.340 -0.002 0.000 0.283 145 R C -0.085 176.293 176.300 0.129 0.000 0.978 145 R CA -0.715 55.491 56.100 0.177 0.000 0.897 145 R CB 2.602 33.090 30.300 0.314 0.000 1.192 145 R HN 0.647 nan 8.270 nan 0.000 0.457 146 G N 0.869 109.589 108.800 -0.134 0.000 2.672 146 G HA2 0.604 4.563 3.960 -0.002 0.000 0.292 146 G HA3 0.604 4.563 3.960 -0.002 0.000 0.292 146 G C -1.986 172.477 174.900 -0.728 0.000 1.375 146 G CA -0.417 44.375 45.100 -0.514 0.000 0.890 146 G HN 0.321 nan 8.290 nan 0.000 0.476 147 L N 0.096 120.744 121.223 -0.957 0.000 2.386 147 L HA 0.759 5.098 4.340 -0.002 0.000 0.271 147 L C -1.038 175.522 176.870 -0.517 0.000 0.993 147 L CA -0.738 53.671 54.840 -0.719 0.000 0.819 147 L CB 1.861 43.414 42.059 -0.843 0.000 1.294 147 L HN 0.452 nan 8.230 nan 0.000 0.414 148 L N 4.984 125.956 121.223 -0.420 0.000 2.317 148 L HA 0.551 4.890 4.340 -0.002 0.000 0.281 148 L C -0.448 176.261 176.870 -0.269 0.000 1.024 148 L CA -0.687 53.918 54.840 -0.392 0.000 0.810 148 L CB 1.753 43.573 42.059 -0.399 0.000 1.240 148 L HN 0.526 nan 8.230 nan 0.000 0.427 149 M N 3.737 123.181 119.600 -0.261 0.000 2.318 149 M HA 0.332 4.811 4.480 -0.002 0.000 0.347 149 M C -0.303 176.034 176.300 0.060 0.000 1.175 149 M CA -0.539 54.718 55.300 -0.072 0.000 1.075 149 M CB 1.357 33.953 32.600 -0.007 0.000 1.614 149 M HN 0.406 nan 8.290 nan 0.000 0.456 150 L N 2.784 124.033 121.223 0.044 0.000 2.395 150 L HA 0.202 4.540 4.340 -0.002 0.000 0.268 150 L C 1.360 178.332 176.870 0.170 0.000 1.223 150 L CA -0.303 54.581 54.840 0.074 0.000 1.093 150 L CB -0.152 41.885 42.059 -0.038 0.000 1.349 150 L HN 0.925 nan 8.230 nan 0.000 0.427 151 A N 2.561 125.461 122.820 0.134 0.000 1.930 151 A HA 0.029 4.348 4.320 -0.002 0.000 0.215 151 A C 0.785 178.414 177.584 0.076 0.000 1.176 151 A CA 0.897 52.960 52.037 0.043 0.000 0.632 151 A CB 0.107 18.962 19.000 -0.242 0.000 0.819 151 A HN 0.611 nan 8.150 nan 0.000 0.445 152 E N -0.329 119.908 120.200 0.061 0.000 2.281 152 E HA 0.506 4.855 4.350 -0.002 0.000 0.266 152 E C -1.474 175.158 176.600 0.053 0.000 0.893 152 E CA -0.343 56.085 56.400 0.048 0.000 0.798 152 E CB 1.672 31.378 29.700 0.010 0.000 1.245 152 E HN 0.318 nan 8.360 nan 0.000 0.410 153 L N 0.985 122.236 121.223 0.047 0.000 2.416 153 L HA 0.366 4.705 4.340 -0.002 0.000 0.262 153 L C 0.992 177.876 176.870 0.023 0.000 1.093 153 L CA -0.228 54.638 54.840 0.043 0.000 0.801 153 L CB 1.248 43.333 42.059 0.043 0.000 1.191 153 L HN 0.502 nan 8.230 nan 0.000 0.459 154 S N -1.050 114.664 115.700 0.024 0.000 2.523 154 S HA 0.063 4.532 4.470 -0.002 0.000 0.217 154 S C 0.332 174.935 174.600 0.005 0.000 0.996 154 S CA -0.572 57.637 58.200 0.015 0.000 0.921 154 S CB 0.051 63.264 63.200 0.021 0.000 0.829 154 S HN 0.763 nan 8.310 nan 0.000 0.495 155 C N 2.663 121.965 119.300 0.003 0.000 2.676 155 C HA 0.516 4.975 4.460 -0.002 0.000 0.416 155 C C 0.572 175.553 174.990 -0.015 0.000 1.299 155 C CA -1.559 57.455 59.018 -0.006 0.000 2.048 155 C CB -0.617 27.120 27.740 -0.005 0.000 2.713 155 C HN 0.402 nan 8.230 nan 0.000 0.624 156 K N 1.542 121.932 120.400 -0.017 0.000 2.484 156 K HA 0.368 4.687 4.320 -0.002 0.000 0.280 156 K C 1.364 177.947 176.600 -0.028 0.000 1.013 156 K CA 1.163 57.438 56.287 -0.020 0.000 1.029 156 K CB -0.171 32.319 32.500 -0.018 0.000 0.902 156 K HN 1.624 nan 8.250 nan 0.000 0.481 157 G N 2.546 111.328 108.800 -0.031 0.000 2.155 157 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.257 157 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.257 157 G C 0.015 174.881 174.900 -0.057 0.000 0.983 157 G CA 0.531 45.608 45.100 -0.039 0.000 0.676 157 G HN 0.862 nan 8.290 nan 0.000 0.528 158 S N -0.702 114.963 115.700 -0.058 0.000 2.566 158 S HA 0.477 4.946 4.470 -0.002 0.000 0.280 158 S C 1.213 175.743 174.600 -0.117 0.000 1.343 158 S CA 0.113 58.260 58.200 -0.088 0.000 1.036 158 S CB 1.192 64.352 63.200 -0.067 0.000 0.866 158 S HN 0.605 nan 8.310 nan 0.000 0.526 159 L N 0.812 121.919 121.223 -0.194 0.000 2.700 159 L HA 0.301 4.640 4.340 -0.002 0.000 0.234 159 L C 1.351 178.016 176.870 -0.341 0.000 1.156 159 L CA -0.145 54.558 54.840 -0.229 0.000 0.946 159 L CB -0.484 41.426 42.059 -0.247 0.000 1.216 159 L HN 0.866 nan 8.230 nan 0.000 0.493 160 A N 1.357 123.987 122.820 -0.317 0.000 3.063 160 A HA 0.410 4.729 4.320 -0.002 0.000 0.263 160 A C 0.605 178.201 177.584 0.020 0.000 1.736 160 A CA 0.038 51.948 52.037 -0.213 0.000 1.408 160 A CB -0.928 18.036 19.000 -0.060 0.000 1.108 160 A HN 0.360 nan 8.150 nan 0.000 0.621 161 T N -3.668 110.907 114.554 0.035 0.000 2.865 161 T HA 0.735 5.084 4.350 -0.002 0.000 0.294 161 T C 0.913 175.653 174.700 0.067 0.000 1.119 161 T CA 0.179 62.304 62.100 0.041 0.000 1.007 161 T CB 1.178 70.047 68.868 0.002 0.000 1.225 161 T HN 1.881 nan 8.240 nan 0.000 0.515 162 G N 1.513 110.334 108.800 0.034 0.000 2.690 162 G HA2 -0.416 3.543 3.960 -0.002 0.000 0.334 162 G HA3 -0.416 3.543 3.960 -0.002 0.000 0.334 162 G C 0.889 175.809 174.900 0.033 0.000 1.250 162 G CA 1.288 46.404 45.100 0.027 0.000 0.994 162 G HN 1.085 nan 8.290 nan 0.000 0.549 163 E N -0.494 119.731 120.200 0.041 0.000 2.160 163 E HA -0.066 4.283 4.350 -0.002 0.000 0.195 163 E C 2.126 178.748 176.600 0.035 0.000 0.991 163 E CA 2.111 58.528 56.400 0.029 0.000 0.810 163 E CB -0.378 29.341 29.700 0.032 0.000 0.742 163 E HN 0.601 nan 8.360 nan 0.000 0.466 164 Y N 0.238 120.519 120.300 -0.031 0.000 2.163 164 Y HA -0.207 4.342 4.550 -0.002 0.000 0.288 164 Y C 2.249 178.119 175.900 -0.049 0.000 1.136 164 Y CA 2.232 60.313 58.100 -0.031 0.000 1.147 164 Y CB -0.489 37.957 38.460 -0.024 0.000 0.987 164 Y HN 0.029 nan 8.280 nan 0.000 0.509 165 T N 0.481 115.083 114.554 0.079 0.000 2.746 165 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 165 T C 1.871 176.466 174.700 -0.175 0.000 1.039 165 T CA 1.709 63.774 62.100 -0.058 0.000 1.142 165 T CB -0.265 68.580 68.868 -0.039 0.000 0.866 165 T HN 0.263 nan 8.240 nan 0.000 0.444 166 K N 0.605 120.934 120.400 -0.118 0.000 2.057 166 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 166 K C 2.542 179.057 176.600 -0.142 0.000 1.049 166 K CA 1.458 57.674 56.287 -0.117 0.000 0.931 166 K CB -0.531 31.932 32.500 -0.062 0.000 0.714 166 K HN 0.368 nan 8.250 nan 0.000 0.440 167 G N -0.348 108.354 108.800 -0.164 0.000 2.422 167 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 167 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 167 G C 1.362 176.127 174.900 -0.225 0.000 1.140 167 G CA 1.203 46.195 45.100 -0.180 0.000 0.775 167 G HN 0.320 nan 8.290 nan 0.000 0.545 168 T N 0.729 115.095 114.554 -0.312 0.000 2.777 168 T HA -0.077 4.271 4.350 -0.002 0.000 0.266 168 T C 2.554 177.166 174.700 -0.147 0.000 1.040 168 T CA 1.085 63.032 62.100 -0.255 0.000 1.141 168 T CB -0.156 68.550 68.868 -0.270 0.000 0.868 168 T HN 0.066 nan 8.240 nan 0.000 0.444 169 V N 2.176 121.944 119.914 -0.243 0.000 2.407 169 V HA -0.158 3.961 4.120 -0.002 0.000 0.248 169 V C 2.321 178.332 176.094 -0.138 0.000 1.055 169 V CA 1.590 63.723 62.300 -0.279 0.000 1.049 169 V CB -0.513 31.078 31.823 -0.386 0.000 0.662 169 V HN 0.465 nan 8.190 nan 0.000 0.455 170 D N 0.045 120.386 120.400 -0.097 0.000 2.144 170 D HA -0.125 4.514 4.640 -0.002 0.000 0.199 170 D C 2.093 178.375 176.300 -0.030 0.000 0.984 170 D CA 1.357 55.332 54.000 -0.041 0.000 0.834 170 D CB -0.080 40.697 40.800 -0.037 0.000 0.955 170 D HN 0.401 nan 8.370 nan 0.000 0.465 171 I N 1.339 121.877 120.570 -0.053 0.000 2.286 171 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 171 I C 2.536 178.640 176.117 -0.021 0.000 1.115 171 I CA 0.768 62.048 61.300 -0.033 0.000 1.392 171 I CB -0.157 37.810 38.000 -0.054 0.000 1.065 171 I HN -0.090 nan 8.210 nan 0.000 0.418 172 A N 0.882 123.665 122.820 -0.060 0.000 1.940 172 A HA -0.227 4.092 4.320 -0.002 0.000 0.219 172 A C 2.220 179.842 177.584 0.063 0.000 1.176 172 A CA 1.556 53.530 52.037 -0.105 0.000 0.631 172 A CB -0.454 18.298 19.000 -0.412 0.000 0.814 172 A HN 0.347 nan 8.150 nan 0.000 0.446 173 K N 0.662 121.088 120.400 0.043 0.000 2.442 173 K HA -0.092 4.227 4.320 -0.002 0.000 0.198 173 K C 2.047 178.770 176.600 0.206 0.000 1.044 173 K CA 1.208 57.513 56.287 0.029 0.000 0.948 173 K CB -0.173 32.289 32.500 -0.064 0.000 0.762 173 K HN 0.687 nan 8.250 nan 0.000 0.472 174 S N 0.342 116.123 115.700 0.135 0.000 2.481 174 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 174 S C 0.495 175.185 174.600 0.150 0.000 0.996 174 S CA 0.668 58.944 58.200 0.126 0.000 0.942 174 S CB 0.178 63.423 63.200 0.076 0.000 0.768 174 S HN 0.123 nan 8.310 nan 0.000 0.520 175 D N 0.855 121.369 120.400 0.190 0.000 2.351 175 D HA 0.153 4.792 4.640 -0.002 0.000 0.235 175 D C 0.383 176.833 176.300 0.250 0.000 1.331 175 D CA -0.278 53.841 54.000 0.197 0.000 0.959 175 D CB 1.179 42.088 40.800 0.183 0.000 1.432 175 D HN 0.424 nan 8.370 nan 0.000 0.544 176 K N 1.051 121.615 120.400 0.274 0.000 2.432 176 K HA 0.000 4.319 4.320 -0.002 0.000 0.196 176 K C 0.394 177.115 176.600 0.201 0.000 1.038 176 K CA 0.593 57.048 56.287 0.280 0.000 0.986 176 K CB 0.539 33.157 32.500 0.197 0.000 0.782 176 K HN 0.000 nan 8.250 nan 0.000 0.485 177 D N 0.265 120.774 120.400 0.183 0.000 2.194 177 D HA -0.071 4.568 4.640 -0.002 0.000 0.204 177 D C 1.201 177.656 176.300 0.258 0.000 0.964 177 D CA 0.845 54.955 54.000 0.183 0.000 0.846 177 D CB 0.021 40.906 40.800 0.142 0.000 0.962 177 D HN 0.247 nan 8.370 nan 0.000 0.490 178 F N 0.753 120.744 119.950 0.067 0.000 2.553 178 F HA 0.151 4.677 4.527 -0.002 0.000 0.282 178 F C 0.538 176.341 175.800 0.005 0.000 1.089 178 F CA 0.034 58.050 58.000 0.027 0.000 1.411 178 F CB 0.486 39.486 39.000 0.001 0.000 1.125 178 F HN -0.386 nan 8.300 nan 0.000 0.610 179 V N 4.717 124.627 119.914 -0.006 0.000 2.372 179 V HA 0.072 4.191 4.120 -0.002 0.000 0.261 179 V C 1.375 177.437 176.094 -0.054 0.000 1.055 179 V CA 0.001 62.198 62.300 -0.172 0.000 0.930 179 V CB 0.349 32.101 31.823 -0.119 0.000 1.031 179 V HN 0.366 nan 8.190 nan 0.000 0.479 180 I N 1.928 122.393 120.570 -0.175 0.000 3.728 180 I HA 0.602 4.770 4.170 -0.002 0.000 0.307 180 I C 0.837 176.934 176.117 -0.032 0.000 1.276 180 I CA 0.746 62.023 61.300 -0.038 0.000 1.285 180 I CB 0.147 38.018 38.000 -0.214 0.000 1.038 180 I HN 0.651 nan 8.210 nan 0.000 0.445 181 G N 0.823 109.406 108.800 -0.362 0.000 2.404 181 G HA2 0.329 4.288 3.960 -0.002 0.000 0.253 181 G HA3 0.329 4.288 3.960 -0.002 0.000 0.253 181 G C -1.651 172.632 174.900 -1.028 0.000 1.253 181 G CA -0.745 44.009 45.100 -0.576 0.000 0.917 181 G HN 0.123 nan 8.290 nan 0.000 0.480 182 F N -0.655 119.188 119.950 -0.177 0.000 2.613 182 F HA 0.703 5.229 4.527 -0.002 0.000 0.314 182 F C -0.151 175.580 175.800 -0.114 0.000 1.075 182 F CA -1.092 56.798 58.000 -0.183 0.000 0.945 182 F CB 1.985 40.866 39.000 -0.199 0.000 1.310 182 F HN 0.202 nan 8.300 nan 0.000 0.467 183 I N 2.436 123.082 120.570 0.126 0.000 2.297 183 I HA 0.667 4.836 4.170 -0.002 0.000 0.291 183 I C -0.034 176.145 176.117 0.104 0.000 1.033 183 I CA -0.026 61.327 61.300 0.088 0.000 1.253 183 I CB 0.211 38.261 38.000 0.083 0.000 1.396 183 I HN 0.746 nan 8.210 nan 0.000 0.476 184 A N 6.532 129.404 122.820 0.088 0.000 2.581 184 A HA 0.589 4.908 4.320 -0.002 0.000 0.290 184 A C -0.075 177.538 177.584 0.048 0.000 1.119 184 A CA -0.361 51.704 52.037 0.046 0.000 0.670 184 A CB 1.672 20.668 19.000 -0.006 0.000 1.280 184 A HN 0.474 nan 8.150 nan 0.000 0.425 185 Q N -0.275 119.541 119.800 0.028 0.000 2.247 185 Q HA 0.148 4.487 4.340 -0.002 0.000 0.211 185 Q C 0.175 176.197 176.000 0.036 0.000 0.861 185 Q CA 0.545 56.370 55.803 0.036 0.000 0.949 185 Q CB 0.569 29.323 28.738 0.027 0.000 1.115 185 Q HN 0.718 nan 8.270 nan 0.000 0.507 186 R N -1.139 119.377 120.500 0.027 0.000 2.752 186 R HA 0.434 4.773 4.340 -0.002 0.000 0.271 186 R C -1.333 174.992 176.300 0.042 0.000 1.026 186 R CA -0.808 55.312 56.100 0.034 0.000 0.901 186 R CB 0.504 30.813 30.300 0.016 0.000 1.243 186 R HN -0.226 nan 8.270 nan 0.000 0.463 187 D N 0.387 120.825 120.400 0.064 0.000 2.443 187 D HA 0.033 4.672 4.640 -0.002 0.000 0.239 187 D C 0.443 176.781 176.300 0.064 0.000 1.136 187 D CA 0.096 54.155 54.000 0.098 0.000 0.879 187 D CB 0.725 41.587 40.800 0.103 0.000 1.195 187 D HN 0.445 nan 8.370 nan 0.000 0.443 188 M N 2.637 122.301 119.600 0.107 0.000 2.404 188 M HA 0.241 4.720 4.480 -0.002 0.000 0.271 188 M C 1.081 177.510 176.300 0.214 0.000 1.128 188 M CA 0.182 55.497 55.300 0.025 0.000 0.982 188 M CB -0.481 31.959 32.600 -0.266 0.000 1.445 188 M HN 0.694 nan 8.290 nan 0.000 0.495 189 G N 1.137 110.078 108.800 0.234 0.000 2.547 189 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.271 189 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.271 189 G C 0.687 175.774 174.900 0.311 0.000 1.209 189 G CA 0.338 45.574 45.100 0.226 0.000 0.959 189 G HN 0.877 nan 8.290 nan 0.000 0.563 190 G N -2.064 106.867 108.800 0.218 0.000 2.268 190 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.240 190 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.240 190 G C 1.237 176.116 174.900 -0.034 0.000 1.010 190 G CA 1.257 46.378 45.100 0.034 0.000 0.618 190 G HN 1.176 nan 8.290 nan 0.000 0.516 191 R N 0.460 120.956 120.500 -0.007 0.000 2.091 191 R HA -0.017 4.322 4.340 -0.002 0.000 0.238 191 R C 1.774 178.049 176.300 -0.041 0.000 1.136 191 R CA 1.670 57.747 56.100 -0.039 0.000 0.959 191 R CB -0.312 29.984 30.300 -0.007 0.000 0.856 191 R HN 0.370 nan 8.270 nan 0.000 0.437 192 D N 0.308 120.706 120.400 -0.003 0.000 2.310 192 D HA -0.095 4.544 4.640 -0.002 0.000 0.212 192 D C 0.952 177.243 176.300 -0.014 0.000 0.965 192 D CA 1.022 55.018 54.000 -0.006 0.000 0.879 192 D CB 0.059 40.869 40.800 0.016 0.000 0.921 192 D HN 0.205 nan 8.370 nan 0.000 0.510 193 E N -0.894 119.310 120.200 0.008 0.000 2.474 193 E HA 0.322 4.671 4.350 -0.002 0.000 0.195 193 E C 1.293 177.763 176.600 -0.216 0.000 1.039 193 E CA 0.286 56.693 56.400 0.012 0.000 0.881 193 E CB 0.501 30.341 29.700 0.234 0.000 0.970 193 E HN 0.163 nan 8.360 nan 0.000 0.486 194 G N 0.013 108.657 108.800 -0.260 0.000 2.141 194 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.231 194 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.231 194 G C -0.450 174.073 174.900 -0.627 0.000 0.984 194 G CA -0.266 44.585 45.100 -0.415 0.000 0.660 194 G HN 0.221 nan 8.290 nan 0.000 0.525 195 Y N 0.272 120.316 120.300 -0.427 0.000 2.361 195 Y HA 0.610 5.159 4.550 -0.002 0.000 0.332 195 Y C 0.102 175.620 175.900 -0.636 0.000 1.101 195 Y CA -1.122 56.537 58.100 -0.735 0.000 1.137 195 Y CB 1.837 39.409 38.460 -1.479 0.000 1.207 195 Y HN 0.056 nan 8.280 nan 0.000 0.463 196 D N 2.751 122.928 120.400 -0.373 0.000 2.404 196 D HA 0.148 4.787 4.640 -0.002 0.000 0.267 196 D C -1.533 174.894 176.300 0.211 0.000 1.194 196 D CA -0.419 53.543 54.000 -0.064 0.000 0.910 196 D CB 0.216 41.013 40.800 -0.006 0.000 1.090 196 D HN 0.317 nan 8.370 nan 0.000 0.511 197 W N 3.488 124.970 121.300 0.304 0.000 2.351 197 W HA 0.378 5.037 4.660 -0.002 0.000 0.311 197 W C 0.314 176.982 176.519 0.248 0.000 1.168 197 W CA -0.893 56.600 57.345 0.247 0.000 1.200 197 W CB 0.653 30.263 29.460 0.251 0.000 1.221 197 W HN 0.214 nan 8.180 nan 0.000 0.519 198 L N 5.010 126.457 121.223 0.373 0.000 2.367 198 L HA 0.179 4.517 4.340 -0.002 0.000 0.275 198 L C 0.185 177.169 176.870 0.190 0.000 1.129 198 L CA -0.160 54.801 54.840 0.202 0.000 0.839 198 L CB 0.353 42.356 42.059 -0.093 0.000 1.133 198 L HN 0.097 nan 8.230 nan 0.000 0.453 199 I N 5.322 126.020 120.570 0.213 0.000 2.354 199 I HA 0.328 4.497 4.170 -0.002 0.000 0.286 199 I C -0.092 176.096 176.117 0.118 0.000 1.007 199 I CA -0.195 61.223 61.300 0.196 0.000 1.167 199 I CB 1.287 39.419 38.000 0.220 0.000 1.320 199 I HN 0.592 nan 8.210 nan 0.000 0.458 200 M N 5.733 125.376 119.600 0.073 0.000 2.205 200 M HA 0.393 4.872 4.480 -0.002 0.000 0.344 200 M C -0.369 175.977 176.300 0.077 0.000 1.085 200 M CA -0.311 55.018 55.300 0.050 0.000 1.001 200 M CB 1.836 34.429 32.600 -0.012 0.000 1.626 200 M HN 0.372 nan 8.290 nan 0.000 0.442 201 T N 4.702 119.306 114.554 0.084 0.000 2.815 201 T HA 0.533 4.882 4.350 -0.002 0.000 0.289 201 T C -2.498 172.249 174.700 0.079 0.000 1.000 201 T CA -1.167 60.982 62.100 0.083 0.000 0.958 201 T CB 1.494 70.413 68.868 0.084 0.000 0.944 201 T HN 0.418 nan 8.240 nan 0.000 0.442 202 P HA 0.462 nan 4.420 nan 0.000 0.281 202 P C 0.473 177.803 177.300 0.050 0.000 1.281 202 P CA -0.247 62.891 63.100 0.063 0.000 0.811 202 P CB 0.754 32.494 31.700 0.067 0.000 1.154 203 G N -1.246 107.575 108.800 0.036 0.000 2.256 203 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.272 203 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.272 203 G C -0.314 174.613 174.900 0.047 0.000 1.076 203 G CA -0.163 44.956 45.100 0.030 0.000 0.882 203 G HN 0.454 nan 8.290 nan 0.000 0.497 204 V N -0.245 119.705 119.914 0.060 0.000 2.483 204 V HA 0.935 5.054 4.120 -0.002 0.000 0.295 204 V C 0.911 177.100 176.094 0.158 0.000 1.035 204 V CA 0.263 62.626 62.300 0.104 0.000 0.896 204 V CB 1.711 33.612 31.823 0.130 0.000 0.986 204 V HN 0.987 nan 8.190 nan 0.000 0.447 219 T N -1.853 112.730 114.554 0.050 0.000 2.849 219 T HA 0.227 4.576 4.350 -0.002 0.000 0.284 219 T C 1.381 176.123 174.700 0.069 0.000 1.004 219 T CA -0.815 61.317 62.100 0.053 0.000 1.021 219 T CB 1.184 70.070 68.868 0.031 0.000 1.013 219 T HN 0.225 nan 8.240 nan 0.000 0.527 220 V N 1.127 121.087 119.914 0.077 0.000 2.255 220 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 220 V C 2.678 178.821 176.094 0.081 0.000 1.051 220 V CA 2.382 64.741 62.300 0.099 0.000 1.018 220 V CB -0.967 30.913 31.823 0.096 0.000 0.641 220 V HN 1.049 nan 8.190 nan 0.000 0.445 221 D N -0.175 120.259 120.400 0.056 0.000 2.123 221 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 221 D C 1.880 178.209 176.300 0.047 0.000 0.992 221 D CA 1.623 55.651 54.000 0.047 0.000 0.833 221 D CB -0.253 40.564 40.800 0.028 0.000 0.954 221 D HN 0.541 nan 8.370 nan 0.000 0.455 222 D N -0.381 120.047 120.400 0.045 0.000 2.087 222 D HA -0.169 4.470 4.640 -0.002 0.000 0.192 222 D C 2.227 178.559 176.300 0.054 0.000 0.993 222 D CA 2.718 56.743 54.000 0.043 0.000 0.828 222 D CB -0.391 40.432 40.800 0.039 0.000 0.968 222 D HN 0.198 nan 8.370 nan 0.000 0.448 223 V N -1.003 118.950 119.914 0.066 0.000 2.343 223 V HA -0.148 3.971 4.120 -0.002 0.000 0.247 223 V C 2.459 178.607 176.094 0.090 0.000 1.051 223 V CA 1.781 64.127 62.300 0.077 0.000 1.036 223 V CB -1.017 30.858 31.823 0.086 0.000 0.654 223 V HN 0.169 nan 8.190 nan 0.000 0.451 224 V N 2.079 122.053 119.914 0.100 0.000 2.358 224 V HA -0.178 3.941 4.120 -0.002 0.000 0.246 224 V C 3.087 179.237 176.094 0.093 0.000 1.047 224 V CA 2.285 64.656 62.300 0.119 0.000 1.035 224 V CB -0.733 31.173 31.823 0.138 0.000 0.658 224 V HN 0.836 nan 8.190 nan 0.000 0.452 225 S N 0.886 116.625 115.700 0.065 0.000 2.442 225 S HA -0.166 4.303 4.470 -0.002 0.000 0.236 225 S C 1.724 176.350 174.600 0.042 0.000 1.007 225 S CA 1.565 59.789 58.200 0.041 0.000 0.965 225 S CB -0.694 62.522 63.200 0.026 0.000 0.773 225 S HN 0.740 nan 8.310 nan 0.000 0.504 226 T N -3.436 111.151 114.554 0.054 0.000 3.105 226 T HA 0.613 4.962 4.350 -0.002 0.000 0.253 226 T C 1.317 176.059 174.700 0.069 0.000 1.047 226 T CA 0.354 62.486 62.100 0.052 0.000 0.944 226 T CB 0.291 69.187 68.868 0.046 0.000 1.016 226 T HN 0.999 nan 8.240 nan 0.000 0.544 227 G N 0.668 109.521 108.800 0.088 0.000 2.296 227 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.188 227 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.188 227 G C 0.142 175.130 174.900 0.147 0.000 1.000 227 G CA -0.232 44.936 45.100 0.114 0.000 0.672 227 G HN 0.567 nan 8.290 nan 0.000 0.483 228 S N 1.378 117.161 115.700 0.138 0.000 2.533 228 S HA 0.374 4.843 4.470 -0.002 0.000 0.282 228 S C 0.757 175.475 174.600 0.197 0.000 1.304 228 S CA 0.024 58.315 58.200 0.153 0.000 1.063 228 S CB 1.250 64.526 63.200 0.128 0.000 0.881 228 S HN 0.297 nan 8.310 nan 0.000 0.493 229 D N 1.496 122.026 120.400 0.216 0.000 2.277 229 D HA 0.216 4.854 4.640 -0.002 0.000 0.209 229 D C 0.298 176.705 176.300 0.178 0.000 0.970 229 D CA 0.890 55.063 54.000 0.288 0.000 0.874 229 D CB 0.388 41.388 40.800 0.333 0.000 0.982 229 D HN 0.393 nan 8.370 nan 0.000 0.504 230 I N 1.523 122.156 120.570 0.105 0.000 2.582 230 I HA 0.267 4.436 4.170 -0.002 0.000 0.292 230 I C -0.563 175.605 176.117 0.084 0.000 1.066 230 I CA -1.025 60.308 61.300 0.055 0.000 1.053 230 I CB 2.832 40.821 38.000 -0.018 0.000 1.241 230 I HN -0.206 nan 8.210 nan 0.000 0.421 231 I N 4.344 124.972 120.570 0.097 0.000 2.336 231 I HA 0.544 4.713 4.170 -0.002 0.000 0.292 231 I C -0.735 175.426 176.117 0.074 0.000 0.991 231 I CA -0.444 60.918 61.300 0.103 0.000 1.227 231 I CB 1.211 39.298 38.000 0.144 0.000 1.366 231 I HN 0.372 nan 8.210 nan 0.000 0.466 232 I N 6.987 127.597 120.570 0.067 0.000 2.307 232 I HA 0.359 4.528 4.170 -0.002 0.000 0.289 232 I C -0.432 175.690 176.117 0.008 0.000 1.021 232 I CA -0.724 60.607 61.300 0.052 0.000 1.224 232 I CB 1.481 39.535 38.000 0.089 0.000 1.376 232 I HN 0.403 nan 8.210 nan 0.000 0.470 233 V N 5.766 125.647 119.914 -0.055 0.000 2.513 233 V HA 0.623 4.742 4.120 -0.002 0.000 0.299 233 V C 0.680 176.706 176.094 -0.113 0.000 1.035 233 V CA -0.323 61.878 62.300 -0.165 0.000 0.889 233 V CB 1.366 32.916 31.823 -0.455 0.000 0.988 233 V HN 0.901 nan 8.190 nan 0.000 0.440 234 G N 2.896 111.634 108.800 -0.104 0.000 3.198 234 G HA2 0.168 4.127 3.960 -0.002 0.000 0.203 234 G HA3 0.168 4.127 3.960 -0.002 0.000 0.203 234 G C 0.891 175.708 174.900 -0.138 0.000 1.950 234 G CA -0.377 44.709 45.100 -0.024 0.000 0.798 234 G HN 0.544 nan 8.290 nan 0.000 0.720 235 R N 0.434 120.723 120.500 -0.352 0.000 2.249 235 R HA -0.055 4.284 4.340 -0.002 0.000 0.230 235 R C 2.398 178.330 176.300 -0.613 0.000 1.121 235 R CA 0.782 56.357 56.100 -0.875 0.000 0.997 235 R CB -0.340 29.594 30.300 -0.610 0.000 0.867 235 R HN 0.406 nan 8.270 nan 0.000 0.465 236 G N 0.352 108.949 108.800 -0.338 0.000 2.625 236 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.214 236 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.214 236 G C 1.233 176.026 174.900 -0.179 0.000 1.132 236 G CA 0.242 45.220 45.100 -0.203 0.000 0.782 236 G HN 0.199 nan 8.290 nan 0.000 0.538 237 L N -1.100 119.985 121.223 -0.230 0.000 2.463 237 L HA 0.294 4.633 4.340 -0.002 0.000 0.219 237 L C 1.865 178.784 176.870 0.082 0.000 1.088 237 L CA 0.440 55.247 54.840 -0.056 0.000 0.849 237 L CB 0.132 42.194 42.059 0.004 0.000 1.012 237 L HN 0.425 nan 8.230 nan 0.000 0.468 238 F N -2.453 117.461 119.950 -0.060 0.000 2.938 238 F HA 0.582 5.109 4.527 -0.002 0.000 0.370 238 F C 0.774 176.553 175.800 -0.035 0.000 0.981 238 F CA -0.712 57.260 58.000 -0.045 0.000 1.108 238 F CB -0.547 38.418 39.000 -0.058 0.000 1.086 238 F HN -0.201 nan 8.300 nan 0.000 0.569 239 A N 1.447 123.917 122.820 -0.583 0.000 2.280 239 A HA 0.549 4.868 4.320 -0.002 0.000 0.268 239 A C 0.855 178.356 177.584 -0.139 0.000 1.111 239 A CA -0.180 51.656 52.037 -0.335 0.000 0.814 239 A CB 0.081 18.801 19.000 -0.465 0.000 1.093 239 A HN 0.289 nan 8.150 nan 0.000 0.498 240 K N -0.963 119.387 120.400 -0.083 0.000 3.035 240 K HA -0.218 4.101 4.320 -0.002 0.000 0.262 240 K C 0.857 177.445 176.600 -0.020 0.000 1.024 240 K CA 1.429 57.688 56.287 -0.046 0.000 0.748 240 K CB -2.352 30.115 32.500 -0.055 0.000 1.247 240 K HN 2.409 nan 8.250 nan 0.000 0.482 241 G N -0.265 108.535 108.800 -0.001 0.000 2.162 241 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.260 241 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.260 241 G C 0.239 175.149 174.900 0.018 0.000 0.976 241 G CA 0.701 45.809 45.100 0.013 0.000 0.655 241 G HN 0.466 nan 8.290 nan 0.000 0.533 242 R N 0.315 120.824 120.500 0.015 0.000 2.694 242 R HA 0.354 4.693 4.340 -0.002 0.000 0.268 242 R C -0.258 176.070 176.300 0.046 0.000 1.061 242 R CA -0.029 56.086 56.100 0.025 0.000 1.133 242 R CB 0.428 30.737 30.300 0.015 0.000 1.020 242 R HN 0.190 nan 8.270 nan 0.000 0.475 243 D N 1.125 121.550 120.400 0.043 0.000 2.380 243 D HA 0.154 4.793 4.640 -0.002 0.000 0.230 243 D C 0.683 177.013 176.300 0.050 0.000 1.154 243 D CA -0.191 53.834 54.000 0.040 0.000 0.859 243 D CB 1.420 42.237 40.800 0.028 0.000 1.045 243 D HN 0.541 nan 8.370 nan 0.000 0.495 244 A N 5.002 127.856 122.820 0.056 0.000 1.948 244 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 244 A C 2.015 179.611 177.584 0.020 0.000 1.177 244 A CA 1.490 53.560 52.037 0.054 0.000 0.636 244 A CB -0.320 18.704 19.000 0.039 0.000 0.815 244 A HN 0.628 nan 8.150 nan 0.000 0.449 245 K N -0.515 119.887 120.400 0.003 0.000 2.057 245 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 245 K C 1.824 178.431 176.600 0.012 0.000 1.050 245 K CA 1.419 57.699 56.287 -0.011 0.000 0.935 245 K CB -0.197 32.293 32.500 -0.018 0.000 0.715 245 K HN 0.263 nan 8.250 nan 0.000 0.439 246 V N 1.727 121.657 119.914 0.027 0.000 2.307 246 V HA -0.191 3.928 4.120 -0.002 0.000 0.245 246 V C 2.167 178.301 176.094 0.067 0.000 1.045 246 V CA 1.699 64.022 62.300 0.037 0.000 1.024 246 V CB -0.348 31.496 31.823 0.034 0.000 0.651 246 V HN 0.330 nan 8.190 nan 0.000 0.449 247 E N 0.668 120.923 120.200 0.093 0.000 2.106 247 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 247 E C 2.339 179.072 176.600 0.221 0.000 0.984 247 E CA 1.353 57.861 56.400 0.180 0.000 0.806 247 E CB -0.759 29.046 29.700 0.173 0.000 0.750 247 E HN 0.607 nan 8.360 nan 0.000 0.458 248 G N 1.325 110.191 108.800 0.109 0.000 2.418 248 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.217 248 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.217 248 G C 1.635 176.593 174.900 0.098 0.000 1.158 248 G CA 1.068 46.214 45.100 0.078 0.000 0.771 248 G HN 0.271 nan 8.290 nan 0.000 0.545 249 E N 0.600 120.843 120.200 0.071 0.000 2.072 249 E HA -0.038 4.311 4.350 -0.002 0.000 0.190 249 E C 2.403 179.048 176.600 0.076 0.000 0.982 249 E CA 0.913 57.347 56.400 0.057 0.000 0.803 249 E CB -0.362 29.357 29.700 0.032 0.000 0.755 249 E HN 0.424 nan 8.360 nan 0.000 0.453 250 R N -1.225 119.323 120.500 0.080 0.000 2.083 250 R HA -0.175 4.164 4.340 -0.002 0.000 0.237 250 R C 2.088 178.384 176.300 -0.007 0.000 1.137 250 R CA 1.786 57.897 56.100 0.017 0.000 0.951 250 R CB -0.418 29.869 30.300 -0.020 0.000 0.851 250 R HN 0.286 nan 8.270 nan 0.000 0.434 251 Y N -0.035 120.289 120.300 0.041 0.000 2.263 251 Y HA -0.087 4.462 4.550 -0.002 0.000 0.292 251 Y C 2.600 178.549 175.900 0.080 0.000 1.130 251 Y CA 1.468 59.601 58.100 0.055 0.000 1.179 251 Y CB -0.190 38.296 38.460 0.044 0.000 0.998 251 Y HN 0.064 nan 8.280 nan 0.000 0.532 252 R N 1.085 121.714 120.500 0.216 0.000 2.073 252 R HA -0.220 4.119 4.340 -0.002 0.000 0.234 252 R C 2.281 178.701 176.300 0.201 0.000 1.134 252 R CA 1.935 58.139 56.100 0.173 0.000 0.952 252 R CB -0.247 30.107 30.300 0.090 0.000 0.850 252 R HN 0.275 nan 8.270 nan 0.000 0.433 253 K N -0.104 120.385 120.400 0.149 0.000 2.026 253 K HA -0.127 4.192 4.320 -0.002 0.000 0.208 253 K C 1.972 178.679 176.600 0.178 0.000 1.048 253 K CA 1.500 57.885 56.287 0.163 0.000 0.929 253 K CB -0.192 32.365 32.500 0.095 0.000 0.713 253 K HN 0.251 nan 8.250 nan 0.000 0.439 254 A N 0.715 123.601 122.820 0.111 0.000 1.877 254 A HA -0.088 4.231 4.320 -0.002 0.000 0.216 254 A C 2.391 180.064 177.584 0.149 0.000 1.186 254 A CA 1.991 54.077 52.037 0.082 0.000 0.620 254 A CB -1.325 17.665 19.000 -0.016 0.000 0.822 254 A HN 0.564 nan 8.150 nan 0.000 0.443 255 G N -1.870 107.055 108.800 0.207 0.000 2.402 255 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 255 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 255 G C 1.554 176.654 174.900 0.334 0.000 1.162 255 G CA 0.842 46.093 45.100 0.252 0.000 0.777 255 G HN 0.660 nan 8.290 nan 0.000 0.539 256 W N 1.392 122.803 121.300 0.185 0.000 2.381 256 W HA -0.028 4.631 4.660 -0.001 0.000 0.301 256 W C 2.249 178.910 176.519 0.237 0.000 1.205 256 W CA 1.366 58.864 57.345 0.254 0.000 1.285 256 W CB 0.096 29.674 29.460 0.196 0.000 1.133 256 W HN 0.373 nan 8.180 nan 0.000 0.521 257 E N 0.323 120.660 120.200 0.229 0.000 2.110 257 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 257 E C 2.339 178.938 176.600 -0.002 0.000 0.988 257 E CA 1.321 57.768 56.400 0.078 0.000 0.804 257 E CB -0.415 29.346 29.700 0.103 0.000 0.745 257 E HN 0.209 nan 8.360 nan 0.000 0.458 258 A N 0.955 123.808 122.820 0.054 0.000 1.930 258 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 258 A C 2.052 179.638 177.584 0.004 0.000 1.175 258 A CA 1.352 53.410 52.037 0.036 0.000 0.627 258 A CB -0.697 18.352 19.000 0.082 0.000 0.815 258 A HN 0.418 nan 8.150 nan 0.000 0.443 259 Y N 0.778 120.998 120.300 -0.133 0.000 2.145 259 Y HA -0.154 4.395 4.550 -0.002 0.000 0.286 259 Y C 1.847 177.541 175.900 -0.344 0.000 1.145 259 Y CA 1.737 59.690 58.100 -0.245 0.000 1.148 259 Y CB -0.503 37.760 38.460 -0.329 0.000 0.981 259 Y HN 0.198 nan 8.280 nan 0.000 0.507 260 L N 0.085 120.912 121.223 -0.661 0.000 2.127 260 L HA -0.218 4.121 4.340 -0.002 0.000 0.211 260 L C 2.526 179.158 176.870 -0.397 0.000 1.089 260 L CA 1.511 55.956 54.840 -0.657 0.000 0.757 260 L CB -0.520 41.289 42.059 -0.417 0.000 0.899 260 L HN 0.209 nan 8.230 nan 0.000 0.434 261 R N -0.342 120.007 120.500 -0.253 0.000 2.153 261 R HA -0.026 4.313 4.340 -0.002 0.000 0.218 261 R C 1.201 177.405 176.300 -0.159 0.000 1.072 261 R CA -0.010 55.993 56.100 -0.160 0.000 0.990 261 R CB -0.164 30.082 30.300 -0.089 0.000 0.889 261 R HN 0.246 nan 8.270 nan 0.000 0.452 262 R N 1.174 121.562 120.500 -0.187 0.000 2.623 262 R HA -0.024 4.314 4.340 -0.002 0.000 0.271 262 R C -0.488 175.710 176.300 -0.170 0.000 1.043 262 R CA -0.032 55.983 56.100 -0.142 0.000 1.083 262 R CB 0.506 30.742 30.300 -0.107 0.000 0.974 262 R HN 0.123 nan 8.270 nan 0.000 0.436 263 C N 4.723 123.958 119.300 -0.108 0.000 2.566 263 C HA 0.486 4.945 4.460 -0.002 0.000 0.393 263 C C 0.869 175.796 174.990 -0.105 0.000 1.309 263 C CA -0.110 58.847 59.018 -0.101 0.000 1.801 263 C CB -1.003 26.699 27.740 -0.064 0.000 2.493 263 C HN 0.871 nan 8.230 nan 0.000 0.575 264 G N 4.133 112.858 108.800 -0.126 0.000 2.477 264 G HA2 0.448 4.407 3.960 -0.002 0.000 0.304 264 G HA3 0.448 4.407 3.960 -0.002 0.000 0.304 264 G C -0.760 174.094 174.900 -0.077 0.000 1.175 264 G CA -0.203 44.829 45.100 -0.114 0.000 0.907 264 G HN 0.831 nan 8.290 nan 0.000 0.509 265 Q N 0.195 119.956 119.800 -0.064 0.000 2.307 265 Q HA 0.231 4.570 4.340 -0.002 0.000 0.261 265 Q C 0.423 176.393 176.000 -0.051 0.000 1.051 265 Q CA 0.330 56.103 55.803 -0.050 0.000 0.911 265 Q CB 0.233 28.944 28.738 -0.045 0.000 1.227 265 Q HN 0.557 nan 8.270 nan 0.000 0.418 266 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 266 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 266 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 266 Q CB 0.000 28.715 28.738 -0.039 0.000 1.108 266 Q HN 0.000 nan 8.270 nan 0.000 0.481