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 3ggg_1_A DATA FIRST_RESID 26 DATA SEQUENCE KSLSMQNVLI VGVGFMGGSF AKSLRRSGFK GKIYGYDINP ESISKAVDLG DATA SEQUENCE IIDEGTTSIA KVEDFSPDFV MLSSPVRTFR EIAKKLSYIL SEDATVTDQG DATA SEQUENCE SVKGKLVYDL ENILGKRFVG GHPIAGTEKS GVEYSLDNLY EGKKVILTPT DATA SEQUENCE KKTDKKRLKL VKRVWEDVGG VVEYMSPELH DYVFGVVSHL PHAVAFALVD DATA SEQUENCE TLIHMSTPEV DLFKYPGGGF KDFTRIAKSD PIMWRDIFLE NKENVMKAIE DATA SEQUENCE GFEKSLNHLK ELIVREAEEE LVEYLKEVKI KRMEI 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.593 176.600 -0.011 0.000 0.988 26 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 26 K CB 0.000 nan 32.500 nan 0.000 1.064 27 S N 0.339 116.035 115.700 -0.008 0.000 2.486 27 S HA 0.727 5.198 4.470 0.002 0.000 0.144 27 S C 0.447 175.045 174.600 -0.003 0.000 1.542 27 S CA 0.285 58.479 58.200 -0.009 0.000 1.262 27 S CB -0.767 nan 63.200 nan 0.000 1.462 27 S HN 1.946 nan 8.310 nan 0.000 0.381 28 L N 0.523 121.744 121.223 -0.002 0.000 2.678 28 L HA 0.592 4.934 4.340 0.002 0.000 0.285 28 L C 1.426 178.308 176.870 0.019 0.000 1.233 28 L CA 1.451 56.297 54.840 0.011 0.000 0.920 28 L CB -1.001 nan 42.059 nan 0.000 1.176 28 L HN 2.263 nan 8.230 nan 0.000 0.495 29 S N 1.134 116.854 115.700 0.033 0.000 1.191 29 S HA 0.012 4.484 4.470 0.002 0.000 0.254 29 S C 0.387 175.019 174.600 0.054 0.000 0.560 29 S CA 0.991 59.211 58.200 0.033 0.000 0.934 29 S CB -1.505 nan 63.200 nan 0.000 0.800 29 S HN 2.280 nan 8.310 nan 0.000 0.486 30 M N -0.559 119.086 119.600 0.076 0.000 2.572 30 M HA 0.849 5.330 4.480 0.002 0.000 0.299 30 M C -0.014 176.430 176.300 0.239 0.000 1.205 30 M CA -0.603 54.770 55.300 0.121 0.000 0.876 30 M CB 1.996 34.569 32.600 -0.045 0.000 1.728 30 M HN 0.350 nan 8.290 nan 0.000 0.458 31 Q N 0.495 120.438 119.800 0.238 0.000 2.570 31 Q HA 0.332 4.674 4.340 0.002 0.000 0.222 31 Q C -0.670 175.485 176.000 0.258 0.000 0.769 31 Q CA 0.283 56.200 55.803 0.189 0.000 0.934 31 Q CB 1.199 29.997 28.738 0.099 0.000 1.309 31 Q HN 0.836 nan 8.270 nan 0.000 0.565 32 N N 0.501 119.360 118.700 0.264 0.000 2.479 32 N HA 0.348 5.090 4.740 0.002 0.000 0.261 32 N C -1.655 174.047 175.510 0.319 0.000 0.979 32 N CA -0.141 53.099 53.050 0.315 0.000 0.930 32 N CB 2.169 40.855 38.487 0.332 0.000 1.172 32 N HN -0.053 nan 8.380 nan 0.000 0.499 33 V N 2.501 122.591 119.914 0.293 0.000 2.435 33 V HA 0.427 4.549 4.120 0.002 0.000 0.290 33 V C -0.430 175.820 176.094 0.260 0.000 1.030 33 V CA -0.824 61.618 62.300 0.237 0.000 0.881 33 V CB 1.702 33.564 31.823 0.064 0.000 0.983 33 V HN 0.419 nan 8.190 nan 0.000 0.445 34 L N 6.611 127.983 121.223 0.248 0.000 2.298 34 L HA 0.570 4.912 4.340 0.002 0.000 0.284 34 L C -0.470 176.506 176.870 0.175 0.000 1.013 34 L CA -0.089 54.892 54.840 0.236 0.000 0.824 34 L CB 1.184 43.372 42.059 0.216 0.000 1.221 34 L HN 0.402 nan 8.230 nan 0.000 0.418 35 I N 6.500 127.176 120.570 0.177 0.000 2.337 35 I HA 0.216 4.387 4.170 0.002 0.000 0.291 35 I C -0.048 176.171 176.117 0.170 0.000 1.046 35 I CA -0.370 61.019 61.300 0.149 0.000 1.324 35 I CB 1.106 39.194 38.000 0.148 0.000 1.409 35 I HN 0.216 nan 8.210 nan 0.000 0.494 36 V N 5.575 125.574 119.914 0.141 0.000 2.350 36 V HA 0.650 4.772 4.120 0.002 0.000 0.276 36 V C 0.620 176.810 176.094 0.161 0.000 1.028 36 V CA -0.254 62.172 62.300 0.209 0.000 0.860 36 V CB 0.875 32.803 31.823 0.175 0.000 0.990 36 V HN 1.082 nan 8.190 nan 0.000 0.453 37 G N 4.096 112.977 108.800 0.136 0.000 2.858 37 G HA2 -0.120 3.841 3.960 0.002 0.000 0.266 37 G HA3 -0.120 3.841 3.960 0.002 0.000 0.266 37 G C -0.628 174.331 174.900 0.099 0.000 1.023 37 G CA -0.444 44.717 45.100 0.102 0.000 1.172 37 G HN 0.779 nan 8.290 nan 0.000 0.523 38 V N 2.842 122.797 119.914 0.069 0.000 2.222 38 V HA 0.659 4.780 4.120 0.002 0.000 0.253 38 V C 1.299 177.442 176.094 0.082 0.000 1.210 38 V CA 0.808 63.153 62.300 0.075 0.000 1.079 38 V CB 0.178 32.035 31.823 0.056 0.000 1.265 38 V HN 1.166 nan 8.190 nan 0.000 0.494 39 G N 0.687 109.553 108.800 0.111 0.000 3.257 39 G HA2 0.398 4.359 3.960 0.002 0.000 0.205 39 G HA3 0.398 4.359 3.960 0.002 0.000 0.205 39 G C 0.182 175.191 174.900 0.181 0.000 1.234 39 G CA -0.472 44.717 45.100 0.149 0.000 0.918 39 G HN 0.296 nan 8.290 nan 0.000 0.602 40 F N 0.522 120.541 119.950 0.116 0.000 2.046 40 F HA -0.088 4.440 4.527 0.002 0.000 0.297 40 F C 2.696 178.580 175.800 0.140 0.000 1.123 40 F CA 2.223 60.299 58.000 0.126 0.000 1.199 40 F CB 0.015 39.083 39.000 0.113 0.000 0.972 40 F HN 0.058 nan 8.300 nan 0.000 0.474 41 M N 0.410 120.099 119.600 0.148 0.000 2.132 41 M HA -0.034 4.448 4.480 0.002 0.000 0.263 41 M C 2.566 178.973 176.300 0.178 0.000 1.065 41 M CA 1.442 56.821 55.300 0.132 0.000 1.122 41 M CB -2.303 30.470 32.600 0.288 0.000 1.365 41 M HN 0.352 nan 8.290 nan 0.000 0.411 42 G N 0.123 109.020 108.800 0.161 0.000 2.418 42 G HA2 -0.106 3.855 3.960 0.002 0.000 0.217 42 G HA3 -0.106 3.855 3.960 0.002 0.000 0.217 42 G C 1.598 176.592 174.900 0.156 0.000 1.158 42 G CA 1.027 46.228 45.100 0.168 0.000 0.771 42 G HN 0.549 nan 8.290 nan 0.000 0.545 43 G N 0.270 109.114 108.800 0.074 0.000 2.403 43 G HA2 -0.061 3.900 3.960 0.002 0.000 0.216 43 G HA3 -0.061 3.900 3.960 0.002 0.000 0.216 43 G C 2.086 176.981 174.900 -0.008 0.000 1.154 43 G CA 1.300 46.415 45.100 0.026 0.000 0.784 43 G HN 0.408 nan 8.290 nan 0.000 0.538 44 S N 0.065 115.720 115.700 -0.076 0.000 2.355 44 S HA -0.056 4.416 4.470 0.002 0.000 0.222 44 S C 1.880 176.603 174.600 0.205 0.000 1.031 44 S CA 0.887 59.032 58.200 -0.091 0.000 0.993 44 S CB -0.342 62.641 63.200 -0.362 0.000 0.859 44 S HN 0.387 nan 8.310 nan 0.000 0.453 45 F N 2.562 122.639 119.950 0.211 0.000 2.102 45 F HA -0.123 4.405 4.527 0.002 0.000 0.298 45 F C 2.305 178.093 175.800 -0.020 0.000 1.105 45 F CA 1.118 59.200 58.000 0.136 0.000 1.239 45 F CB -0.759 38.247 39.000 0.011 0.000 0.991 45 F HN 0.177 nan 8.300 nan 0.000 0.474 46 A N 0.190 123.026 122.820 0.026 0.000 1.883 46 A HA -0.238 4.083 4.320 0.002 0.000 0.217 46 A C 2.263 179.749 177.584 -0.163 0.000 1.186 46 A CA 2.071 54.042 52.037 -0.109 0.000 0.624 46 A CB -0.732 18.265 19.000 -0.004 0.000 0.822 46 A HN 0.470 nan 8.150 nan 0.000 0.444 47 K N -0.091 120.254 120.400 -0.091 0.000 2.057 47 K HA -0.058 4.264 4.320 0.002 0.000 0.206 47 K C 2.257 178.798 176.600 -0.099 0.000 1.050 47 K CA 1.454 57.694 56.287 -0.079 0.000 0.935 47 K CB -0.156 32.315 32.500 -0.049 0.000 0.715 47 K HN 0.461 nan 8.250 nan 0.000 0.439 48 S N 1.312 116.952 115.700 -0.101 0.000 2.423 48 S HA -0.110 4.361 4.470 0.002 0.000 0.231 48 S C 1.746 176.205 174.600 -0.236 0.000 1.014 48 S CA 0.728 58.874 58.200 -0.090 0.000 0.965 48 S CB -0.126 63.124 63.200 0.083 0.000 0.785 48 S HN 0.135 nan 8.310 nan 0.000 0.495 49 L N 1.797 122.759 121.223 -0.434 0.000 2.023 49 L HA 0.135 4.476 4.340 0.002 0.000 0.205 49 L C 2.311 179.068 176.870 -0.188 0.000 1.073 49 L CA 1.625 56.171 54.840 -0.490 0.000 0.745 49 L CB -0.494 41.080 42.059 -0.808 0.000 0.900 49 L HN 0.003 nan 8.230 nan 0.000 0.435 50 R N -0.280 120.147 120.500 -0.120 0.000 2.193 50 R HA -0.084 4.257 4.340 0.002 0.000 0.229 50 R C 2.284 178.560 176.300 -0.041 0.000 1.110 50 R CA 1.092 57.175 56.100 -0.028 0.000 0.988 50 R CB -0.580 29.697 30.300 -0.038 0.000 0.871 50 R HN 0.278 nan 8.270 nan 0.000 0.458 51 R N -0.250 120.213 120.500 -0.062 0.000 2.276 51 R HA 0.053 4.395 4.340 0.002 0.000 0.196 51 R C 0.717 176.993 176.300 -0.039 0.000 0.961 51 R CA 1.062 57.136 56.100 -0.044 0.000 1.024 51 R CB 0.250 30.527 30.300 -0.037 0.000 0.940 51 R HN 0.271 nan 8.270 nan 0.000 0.480 52 S N -1.338 114.331 115.700 -0.052 0.000 2.614 52 S HA 0.155 4.627 4.470 0.002 0.000 0.230 52 S C 0.943 175.528 174.600 -0.024 0.000 0.952 52 S CA 0.264 58.438 58.200 -0.042 0.000 0.949 52 S CB 0.579 63.737 63.200 -0.070 0.000 0.786 52 S HN 0.388 nan 8.310 nan 0.000 0.478 53 G N 1.207 109.996 108.800 -0.019 0.000 2.176 53 G HA2 -0.294 3.667 3.960 0.002 0.000 0.252 53 G HA3 -0.294 3.667 3.960 0.002 0.000 0.252 53 G C -0.224 174.671 174.900 -0.009 0.000 1.024 53 G CA -0.056 45.030 45.100 -0.023 0.000 0.755 53 G HN 0.683 nan 8.290 nan 0.000 0.507 54 F N 0.853 120.719 119.950 -0.141 0.000 2.578 54 F HA 0.443 4.971 4.527 0.002 0.000 0.376 54 F C 1.266 176.987 175.800 -0.132 0.000 1.085 54 F CA 0.233 58.139 58.000 -0.156 0.000 1.260 54 F CB 0.621 39.495 39.000 -0.210 0.000 1.095 54 F HN 0.060 nan 8.300 nan 0.000 0.573 55 K N 4.275 124.160 120.400 -0.857 0.000 2.387 55 K HA 0.257 4.579 4.320 0.002 0.000 0.203 55 K C 0.948 177.077 176.600 -0.785 0.000 1.030 55 K CA 0.051 55.968 56.287 -0.618 0.000 1.099 55 K CB 0.574 32.861 32.500 -0.354 0.000 0.863 55 K HN 0.783 nan 8.250 nan 0.000 0.529 56 G N 1.529 109.385 108.800 -1.573 0.000 2.510 56 G HA2 0.143 4.104 3.960 0.002 0.000 0.280 56 G HA3 0.143 4.104 3.960 0.002 0.000 0.280 56 G C -0.569 174.096 174.900 -0.392 0.000 1.386 56 G CA -0.619 43.947 45.100 -0.890 0.000 1.047 56 G HN -0.002 nan 8.290 nan 0.000 0.527 57 K N -0.307 120.012 120.400 -0.135 0.000 2.143 57 K HA 0.477 4.798 4.320 0.002 0.000 0.272 57 K C -0.974 175.536 176.600 -0.150 0.000 1.001 57 K CA -0.408 55.742 56.287 -0.228 0.000 0.915 57 K CB 2.125 34.370 32.500 -0.426 0.000 1.047 57 K HN 0.294 nan 8.250 nan 0.000 0.458 58 I N 2.850 123.226 120.570 -0.323 0.000 2.382 58 I HA 0.267 4.439 4.170 0.002 0.000 0.286 58 I C -0.933 174.905 176.117 -0.466 0.000 1.002 58 I CA -0.977 60.179 61.300 -0.241 0.000 1.135 58 I CB 0.636 38.580 38.000 -0.092 0.000 1.288 58 I HN 0.460 nan 8.210 nan 0.000 0.448 59 Y N 3.442 123.681 120.300 -0.101 0.000 2.567 59 Y HA 0.756 5.307 4.550 0.002 0.000 0.333 59 Y C 0.725 176.591 175.900 -0.057 0.000 1.106 59 Y CA -0.920 57.034 58.100 -0.244 0.000 1.157 59 Y CB 2.022 40.156 38.460 -0.543 0.000 1.277 59 Y HN 0.496 nan 8.280 nan 0.000 0.490 60 G N 0.393 109.296 108.800 0.171 0.000 2.513 60 G HA2 0.450 4.412 3.960 0.002 0.000 0.317 60 G HA3 0.450 4.412 3.960 0.002 0.000 0.317 60 G C -2.414 172.687 174.900 0.334 0.000 1.277 60 G CA -0.525 44.699 45.100 0.207 0.000 0.955 60 G HN 0.498 nan 8.290 nan 0.000 0.484 61 Y N 1.780 122.188 120.300 0.179 0.000 2.409 61 Y HA 0.694 5.245 4.550 0.002 0.000 0.343 61 Y C -1.030 174.940 175.900 0.117 0.000 0.973 61 Y CA -1.152 57.046 58.100 0.164 0.000 1.064 61 Y CB 2.420 40.967 38.460 0.145 0.000 1.207 61 Y HN 0.500 nan 8.280 nan 0.000 0.452 62 D N 5.203 125.051 120.400 -0.920 0.000 2.769 62 D HA 0.096 4.737 4.640 0.002 0.000 0.219 62 D C 0.025 175.959 176.300 -0.610 0.000 1.245 62 D CA -0.420 53.193 54.000 -0.645 0.000 0.801 62 D CB 2.090 42.762 40.800 -0.214 0.000 1.598 62 D HN 0.839 nan 8.370 nan 0.000 0.485 63 I N 1.879 122.221 120.570 -0.380 0.000 2.756 63 I HA -0.116 4.055 4.170 0.002 0.000 0.262 63 I C 0.201 176.254 176.117 -0.106 0.000 1.225 63 I CA 0.719 61.907 61.300 -0.188 0.000 1.472 63 I CB 0.086 38.044 38.000 -0.069 0.000 1.094 63 I HN 0.120 nan 8.210 nan 0.000 0.454 64 N N 1.056 119.698 118.700 -0.097 0.000 2.469 64 N HA 0.220 4.962 4.740 0.002 0.000 0.253 64 N C -1.863 173.625 175.510 -0.036 0.000 0.970 64 N CA -2.427 50.596 53.050 -0.045 0.000 0.940 64 N CB 1.400 39.875 38.487 -0.020 0.000 1.128 64 N HN -0.078 nan 8.380 nan 0.000 0.503 65 P HA -0.128 nan 4.420 nan 0.000 0.219 65 P C 0.826 178.129 177.300 0.005 0.000 1.146 65 P CA 0.944 64.043 63.100 -0.002 0.000 0.808 65 P CB 0.547 32.251 31.700 0.007 0.000 0.779 66 E N 0.083 120.285 120.200 0.004 0.000 2.106 66 E HA -0.108 4.243 4.350 0.002 0.000 0.192 66 E C 1.938 178.544 176.600 0.010 0.000 0.984 66 E CA 1.341 57.746 56.400 0.008 0.000 0.806 66 E CB -0.636 29.070 29.700 0.010 0.000 0.750 66 E HN 0.031 nan 8.360 nan 0.000 0.458 67 S N 0.501 116.206 115.700 0.008 0.000 2.356 67 S HA -0.131 4.340 4.470 0.002 0.000 0.223 67 S C 1.815 176.424 174.600 0.016 0.000 1.032 67 S CA 1.173 59.381 58.200 0.014 0.000 1.005 67 S CB -0.255 62.950 63.200 0.008 0.000 0.867 67 S HN 0.286 nan 8.310 nan 0.000 0.449 68 I N 1.854 122.432 120.570 0.013 0.000 2.127 68 I HA -0.159 4.013 4.170 0.002 0.000 0.241 68 I C 2.769 178.903 176.117 0.027 0.000 1.075 68 I CA 1.561 62.878 61.300 0.029 0.000 1.334 68 I CB -1.785 36.241 38.000 0.042 0.000 1.040 68 I HN 0.369 nan 8.210 nan 0.000 0.405 69 S N 0.943 116.656 115.700 0.022 0.000 2.353 69 S HA -0.225 4.246 4.470 0.002 0.000 0.222 69 S C 2.055 176.661 174.600 0.010 0.000 1.035 69 S CA 1.515 59.726 58.200 0.018 0.000 1.025 69 S CB -0.150 63.059 63.200 0.016 0.000 0.902 69 S HN 0.406 nan 8.310 nan 0.000 0.440 70 K N 0.921 121.325 120.400 0.007 0.000 2.063 70 K HA -0.012 4.310 4.320 0.002 0.000 0.208 70 K C 2.484 179.083 176.600 -0.002 0.000 1.048 70 K CA 1.303 57.590 56.287 -0.001 0.000 0.928 70 K CB -0.446 32.052 32.500 -0.003 0.000 0.713 70 K HN 0.501 nan 8.250 nan 0.000 0.442 71 A N 0.934 123.758 122.820 0.006 0.000 1.897 71 A HA -0.082 4.239 4.320 0.002 0.000 0.215 71 A C 2.389 179.971 177.584 -0.003 0.000 1.181 71 A CA 1.098 53.138 52.037 0.005 0.000 0.620 71 A CB -0.595 18.415 19.000 0.017 0.000 0.821 71 A HN 0.051 nan 8.150 nan 0.000 0.443 72 V N 1.246 121.161 119.914 0.002 0.000 2.255 72 V HA -0.314 3.807 4.120 0.002 0.000 0.247 72 V C 2.372 178.461 176.094 -0.009 0.000 1.051 72 V CA 2.671 64.969 62.300 -0.003 0.000 1.018 72 V CB -0.902 30.928 31.823 0.010 0.000 0.641 72 V HN 0.894 nan 8.190 nan 0.000 0.445 73 D N -0.486 119.911 120.400 -0.005 0.000 2.310 73 D HA -0.150 4.491 4.640 0.002 0.000 0.212 73 D C 1.713 178.003 176.300 -0.015 0.000 0.965 73 D CA 1.089 55.084 54.000 -0.009 0.000 0.879 73 D CB -0.214 40.582 40.800 -0.006 0.000 0.921 73 D HN 0.473 nan 8.370 nan 0.000 0.510 74 L N -0.775 120.438 121.223 -0.018 0.000 2.558 74 L HA 0.323 4.664 4.340 0.002 0.000 0.225 74 L C 1.639 178.494 176.870 -0.025 0.000 1.128 74 L CA 0.370 55.196 54.840 -0.022 0.000 0.868 74 L CB -0.024 42.021 42.059 -0.023 0.000 1.006 74 L HN 0.329 nan 8.230 nan 0.000 0.454 75 G N 0.124 108.908 108.800 -0.027 0.000 2.147 75 G HA2 -0.264 3.697 3.960 0.002 0.000 0.244 75 G HA3 -0.264 3.697 3.960 0.002 0.000 0.244 75 G C 0.723 175.599 174.900 -0.039 0.000 1.005 75 G CA 0.436 45.515 45.100 -0.035 0.000 0.713 75 G HN 0.342 nan 8.290 nan 0.000 0.515 76 I N -0.148 120.401 120.570 -0.034 0.000 2.556 76 I HA 0.237 4.408 4.170 0.002 0.000 0.251 76 I C 1.691 177.783 176.117 -0.042 0.000 1.105 76 I CA 1.109 62.389 61.300 -0.032 0.000 1.436 76 I CB -0.148 37.842 38.000 -0.018 0.000 1.139 76 I HN 0.469 nan 8.210 nan 0.000 0.438 77 I N -2.656 117.887 120.570 -0.043 0.000 2.797 77 I HA 0.405 4.576 4.170 0.002 0.000 0.307 77 I C 0.139 176.194 176.117 -0.105 0.000 1.033 77 I CA -0.653 60.602 61.300 -0.076 0.000 1.071 77 I CB 1.754 39.728 38.000 -0.043 0.000 1.255 77 I HN -0.179 nan 8.210 nan 0.000 0.445 78 D N 1.391 121.674 120.400 -0.195 0.000 2.213 78 D HA 0.045 4.686 4.640 0.002 0.000 0.205 78 D C 0.263 176.492 176.300 -0.118 0.000 0.961 78 D CA 1.306 55.189 54.000 -0.196 0.000 0.853 78 D CB 0.433 41.027 40.800 -0.344 0.000 0.967 78 D HN 0.748 nan 8.370 nan 0.000 0.496 79 E N -1.253 118.884 120.200 -0.105 0.000 2.388 79 E HA 0.499 4.851 4.350 0.002 0.000 0.281 79 E C -1.300 175.330 176.600 0.049 0.000 1.046 79 E CA -0.660 55.752 56.400 0.021 0.000 0.825 79 E CB 1.468 31.226 29.700 0.096 0.000 1.243 79 E HN 0.060 nan 8.360 nan 0.000 0.438 80 G N 0.447 109.344 108.800 0.162 0.000 2.645 80 G HA2 0.638 4.600 3.960 0.002 0.000 0.292 80 G HA3 0.638 4.600 3.960 0.002 0.000 0.292 80 G C -1.364 173.754 174.900 0.364 0.000 1.415 80 G CA 0.061 45.322 45.100 0.268 0.000 0.785 80 G HN 0.438 nan 8.290 nan 0.000 0.483 81 T N -2.198 112.575 114.554 0.365 0.000 2.843 81 T HA 0.594 4.945 4.350 0.002 0.000 0.302 81 T C -0.106 174.700 174.700 0.177 0.000 1.232 81 T CA 0.210 62.475 62.100 0.275 0.000 1.009 81 T CB 1.908 70.937 68.868 0.268 0.000 1.254 81 T HN 0.448 nan 8.240 nan 0.000 0.504 82 T N 1.372 115.998 114.554 0.120 0.000 3.044 82 T HA 0.348 4.700 4.350 0.002 0.000 0.260 82 T C 0.225 175.039 174.700 0.191 0.000 1.019 82 T CA 0.128 62.248 62.100 0.034 0.000 0.921 82 T CB -0.061 68.807 68.868 0.000 0.000 1.053 82 T HN 0.570 nan 8.240 nan 0.000 0.533 83 S N 0.920 116.762 115.700 0.238 0.000 2.433 83 S HA 0.354 4.825 4.470 0.002 0.000 0.310 83 S C 1.073 175.782 174.600 0.183 0.000 1.097 83 S CA -0.727 57.586 58.200 0.188 0.000 1.103 83 S CB 0.762 64.000 63.200 0.063 0.000 0.992 83 S HN 0.179 nan 8.310 nan 0.000 0.469 84 I N 5.551 126.175 120.570 0.090 0.000 2.361 84 I HA 0.055 4.227 4.170 0.002 0.000 0.251 84 I C 2.171 178.153 176.117 -0.225 0.000 1.133 84 I CA 1.857 62.981 61.300 -0.293 0.000 1.413 84 I CB -0.599 37.195 38.000 -0.345 0.000 1.073 84 I HN 0.848 nan 8.210 nan 0.000 0.424 85 A N -0.200 122.541 122.820 -0.132 0.000 2.067 85 A HA -0.146 4.175 4.320 0.002 0.000 0.217 85 A C 2.181 179.658 177.584 -0.178 0.000 1.156 85 A CA 1.289 53.245 52.037 -0.135 0.000 0.683 85 A CB -0.529 18.414 19.000 -0.094 0.000 0.808 85 A HN 0.379 nan 8.150 nan 0.000 0.455 86 K N 0.062 120.347 120.400 -0.191 0.000 2.442 86 K HA 0.031 4.352 4.320 0.002 0.000 0.198 86 K C 1.247 177.502 176.600 -0.574 0.000 1.042 86 K CA 1.205 57.315 56.287 -0.295 0.000 0.958 86 K CB -0.571 31.799 32.500 -0.218 0.000 0.766 86 K HN 0.150 nan 8.250 nan 0.000 0.474 87 V N 1.063 120.695 119.914 -0.470 0.000 2.594 87 V HA -0.208 3.914 4.120 0.002 0.000 0.253 87 V C 2.206 178.048 176.094 -0.419 0.000 1.069 87 V CA 2.027 64.018 62.300 -0.515 0.000 1.082 87 V CB -0.457 31.219 31.823 -0.245 0.000 0.680 87 V HN 0.517 nan 8.190 nan 0.000 0.469 88 E N 0.164 120.187 120.200 -0.295 0.000 2.118 88 E HA -0.280 4.072 4.350 0.002 0.000 0.195 88 E C 1.667 178.159 176.600 -0.180 0.000 0.992 88 E CA 1.594 57.885 56.400 -0.182 0.000 0.804 88 E CB -0.058 29.564 29.700 -0.129 0.000 0.741 88 E HN 0.604 nan 8.360 nan 0.000 0.458 89 D N -0.545 119.685 120.400 -0.282 0.000 2.351 89 D HA -0.138 4.503 4.640 0.002 0.000 0.216 89 D C 1.035 177.286 176.300 -0.082 0.000 0.968 89 D CA 0.603 54.486 54.000 -0.196 0.000 0.899 89 D CB -0.082 40.573 40.800 -0.242 0.000 0.907 89 D HN 0.264 nan 8.370 nan 0.000 0.514 90 F N 0.642 120.419 119.950 -0.289 0.000 2.664 90 F HA 0.096 4.623 4.527 0.001 0.000 0.296 90 F C 1.139 176.786 175.800 -0.255 0.000 1.125 90 F CA -0.399 57.270 58.000 -0.551 0.000 1.444 90 F CB -0.825 37.711 39.000 -0.774 0.000 1.114 90 F HN -0.278 nan 8.300 nan 0.000 0.576 91 S N 0.471 116.200 115.700 0.048 0.000 3.491 91 S HA -0.148 4.324 4.470 0.002 0.000 0.371 91 S C -2.477 172.190 174.600 0.111 0.000 0.980 91 S CA -0.168 58.071 58.200 0.064 0.000 1.204 91 S CB -1.843 61.395 63.200 0.065 0.000 0.915 91 S HN 0.121 nan 8.310 nan 0.000 0.482 92 P HA 0.292 nan 4.420 nan 0.000 0.271 92 P C 0.372 177.748 177.300 0.127 0.000 1.216 92 P CA -0.240 62.961 63.100 0.169 0.000 0.776 92 P CB 0.539 32.340 31.700 0.167 0.000 0.881 93 D N 0.253 120.751 120.400 0.163 0.000 2.441 93 D HA 0.165 4.806 4.640 0.002 0.000 0.210 93 D C -0.531 175.879 176.300 0.184 0.000 1.102 93 D CA -0.052 54.032 54.000 0.141 0.000 0.840 93 D CB -0.107 40.779 40.800 0.143 0.000 0.990 93 D HN 0.230 nan 8.370 nan 0.000 0.505 94 F N 1.131 121.094 119.950 0.022 0.000 2.617 94 F HA 0.457 4.986 4.527 0.002 0.000 0.325 94 F C -1.647 174.137 175.800 -0.026 0.000 1.179 94 F CA -0.932 57.052 58.000 -0.026 0.000 0.965 94 F CB 1.766 40.732 39.000 -0.056 0.000 1.232 94 F HN -0.268 nan 8.300 nan 0.000 0.461 95 V N 6.592 126.322 119.914 -0.307 0.000 2.540 95 V HA 0.492 4.614 4.120 0.002 0.000 0.302 95 V C -0.610 175.292 176.094 -0.319 0.000 1.035 95 V CA -0.692 61.507 62.300 -0.168 0.000 0.873 95 V CB 1.823 33.564 31.823 -0.136 0.000 0.992 95 V HN 0.716 nan 8.190 nan 0.000 0.428 96 M N 6.229 125.721 119.600 -0.180 0.000 2.043 96 M HA 0.541 5.022 4.480 0.002 0.000 0.322 96 M C -1.087 175.090 176.300 -0.205 0.000 0.962 96 M CA -0.210 54.919 55.300 -0.285 0.000 0.927 96 M CB 0.830 33.173 32.600 -0.428 0.000 1.466 96 M HN 0.509 nan 8.290 nan 0.000 0.412 97 L N 4.356 125.405 121.223 -0.291 0.000 2.418 97 L HA 0.338 4.679 4.340 0.002 0.000 0.274 97 L C 0.316 177.098 176.870 -0.146 0.000 1.135 97 L CA -0.042 54.567 54.840 -0.385 0.000 0.870 97 L CB 0.367 41.764 42.059 -1.104 0.000 1.154 97 L HN 0.865 nan 8.230 nan 0.000 0.462 98 S N -0.444 115.297 115.700 0.068 0.000 3.053 98 S HA 0.077 4.548 4.470 0.002 0.000 0.255 98 S C 0.376 175.121 174.600 0.242 0.000 0.976 98 S CA -0.532 57.783 58.200 0.192 0.000 1.159 98 S CB 0.574 63.856 63.200 0.136 0.000 1.110 98 S HN 0.754 nan 8.310 nan 0.000 0.633 99 S N 1.907 117.804 115.700 0.327 0.000 2.661 99 S HA 0.589 5.060 4.470 0.002 0.000 0.265 99 S C -2.975 171.752 174.600 0.211 0.000 1.225 99 S CA -1.247 57.109 58.200 0.260 0.000 0.986 99 S CB -0.500 62.851 63.200 0.252 0.000 1.008 99 S HN -0.042 nan 8.310 nan 0.000 0.565 100 P HA 0.076 nan 4.420 nan 0.000 0.267 100 P C 1.246 178.265 177.300 -0.469 0.000 1.200 100 P CA -0.311 62.688 63.100 -0.167 0.000 0.772 100 P CB 0.373 31.993 31.700 -0.133 0.000 0.855 101 V N 2.609 122.072 119.914 -0.753 0.000 2.688 101 V HA -0.264 3.858 4.120 0.002 0.000 0.256 101 V C 1.763 177.417 176.094 -0.734 0.000 1.084 101 V CA 1.860 63.386 62.300 -1.290 0.000 1.103 101 V CB -1.411 29.908 31.823 -0.840 0.000 0.688 101 V HN 0.558 nan 8.190 nan 0.000 0.480 102 R N 2.141 122.406 120.500 -0.391 0.000 2.280 102 R HA -0.049 4.293 4.340 0.002 0.000 0.207 102 R C 1.889 178.127 176.300 -0.103 0.000 1.043 102 R CA 1.443 57.421 56.100 -0.203 0.000 1.006 102 R CB -1.221 28.993 30.300 -0.143 0.000 0.885 102 R HN 0.681 nan 8.270 nan 0.000 0.467 103 T N -3.000 111.511 114.554 -0.071 0.000 3.065 103 T HA 0.108 4.459 4.350 0.002 0.000 0.252 103 T C 1.312 176.145 174.700 0.222 0.000 1.099 103 T CA -0.227 61.923 62.100 0.083 0.000 1.063 103 T CB -0.142 68.807 68.868 0.136 0.000 0.948 103 T HN 0.046 nan 8.240 nan 0.000 0.506 104 F N 2.638 122.571 119.950 -0.030 0.000 2.134 104 F HA 0.214 4.742 4.527 0.002 0.000 0.299 104 F C 2.585 178.342 175.800 -0.071 0.000 1.097 104 F CA 0.384 58.355 58.000 -0.049 0.000 1.264 104 F CB -0.753 38.197 39.000 -0.083 0.000 1.001 104 F HN 0.200 nan 8.300 nan 0.000 0.479 105 R N 0.102 120.673 120.500 0.119 0.000 2.075 105 R HA -0.118 4.223 4.340 0.002 0.000 0.232 105 R C 2.058 178.371 176.300 0.023 0.000 1.126 105 R CA 1.382 57.498 56.100 0.027 0.000 0.963 105 R CB -0.410 29.892 30.300 0.003 0.000 0.858 105 R HN 0.317 nan 8.270 nan 0.000 0.435 106 E N 0.582 120.807 120.200 0.042 0.000 2.047 106 E HA -0.146 4.205 4.350 0.002 0.000 0.191 106 E C 1.993 178.614 176.600 0.036 0.000 0.987 106 E CA 1.050 57.472 56.400 0.037 0.000 0.799 106 E CB -0.033 29.692 29.700 0.041 0.000 0.752 106 E HN 0.282 nan 8.360 nan 0.000 0.449 107 I N 1.083 121.686 120.570 0.055 0.000 2.179 107 I HA -0.276 3.895 4.170 0.002 0.000 0.242 107 I C 2.557 178.657 176.117 -0.029 0.000 1.088 107 I CA 0.923 62.236 61.300 0.022 0.000 1.357 107 I CB -0.343 37.702 38.000 0.076 0.000 1.051 107 I HN 0.092 nan 8.210 nan 0.000 0.409 108 A N 0.840 123.640 122.820 -0.034 0.000 1.917 108 A HA -0.267 4.054 4.320 0.002 0.000 0.219 108 A C 2.341 179.893 177.584 -0.053 0.000 1.182 108 A CA 1.864 53.855 52.037 -0.077 0.000 0.633 108 A CB -0.534 18.392 19.000 -0.122 0.000 0.819 108 A HN 0.334 nan 8.150 nan 0.000 0.448 109 K N -0.579 119.813 120.400 -0.015 0.000 2.057 109 K HA -0.132 4.190 4.320 0.002 0.000 0.207 109 K C 2.018 178.687 176.600 0.115 0.000 1.049 109 K CA 1.337 57.646 56.287 0.036 0.000 0.931 109 K CB -0.154 32.383 32.500 0.062 0.000 0.714 109 K HN 0.277 nan 8.250 nan 0.000 0.440 110 K N 1.069 121.508 120.400 0.065 0.000 2.097 110 K HA -0.091 4.231 4.320 0.002 0.000 0.206 110 K C 2.156 178.783 176.600 0.045 0.000 1.049 110 K CA 1.022 57.349 56.287 0.066 0.000 0.933 110 K CB -0.357 32.123 32.500 -0.033 0.000 0.717 110 K HN 0.196 nan 8.250 nan 0.000 0.442 111 L N 1.669 122.874 121.223 -0.029 0.000 2.141 111 L HA -0.161 4.180 4.340 0.002 0.000 0.209 111 L C 2.533 179.367 176.870 -0.061 0.000 1.094 111 L CA 1.310 56.114 54.840 -0.060 0.000 0.763 111 L CB -0.670 41.336 42.059 -0.088 0.000 0.908 111 L HN 0.223 nan 8.230 nan 0.000 0.437 112 S N -0.806 114.833 115.700 -0.101 0.000 2.419 112 S HA -0.225 4.246 4.470 0.002 0.000 0.235 112 S C 1.730 176.153 174.600 -0.296 0.000 1.019 112 S CA 1.121 59.184 58.200 -0.227 0.000 0.982 112 S CB -0.646 62.353 63.200 -0.335 0.000 0.789 112 S HN 0.466 nan 8.310 nan 0.000 0.490 113 Y N 0.391 120.658 120.300 -0.054 0.000 2.517 113 Y HA 0.345 4.896 4.550 0.003 0.000 0.281 113 Y C 2.003 177.870 175.900 -0.055 0.000 1.125 113 Y CA -0.165 57.906 58.100 -0.049 0.000 1.283 113 Y CB 0.017 38.448 38.460 -0.049 0.000 1.042 113 Y HN 0.259 nan 8.280 nan 0.000 0.547 114 I N -0.591 120.012 120.570 0.056 0.000 2.810 114 I HA 0.016 4.187 4.170 0.002 0.000 0.262 114 I C 0.678 176.783 176.117 -0.019 0.000 1.131 114 I CA 0.433 61.733 61.300 0.001 0.000 1.453 114 I CB -0.785 37.189 38.000 -0.043 0.000 1.161 114 I HN -0.020 nan 8.210 nan 0.000 0.444 115 L N 0.596 121.800 121.223 -0.031 0.000 2.395 115 L HA 0.181 4.523 4.340 0.002 0.000 0.269 115 L C 1.007 177.862 176.870 -0.025 0.000 1.133 115 L CA -0.123 54.700 54.840 -0.029 0.000 0.812 115 L CB 0.994 43.029 42.059 -0.040 0.000 1.125 115 L HN 0.047 nan 8.230 nan 0.000 0.452 116 S N 0.678 116.371 115.700 -0.010 0.000 2.550 116 S HA -0.075 4.396 4.470 0.002 0.000 0.285 116 S C 1.151 175.740 174.600 -0.018 0.000 1.326 116 S CA -0.125 58.071 58.200 -0.007 0.000 1.037 116 S CB 0.421 63.626 63.200 0.008 0.000 0.838 116 S HN 0.724 nan 8.310 nan 0.000 0.519 117 E N 1.458 121.648 120.200 -0.017 0.000 2.482 117 E HA -0.026 4.326 4.350 0.002 0.000 0.196 117 E C 0.219 176.811 176.600 -0.014 0.000 1.047 117 E CA 0.515 56.902 56.400 -0.022 0.000 0.869 117 E CB -0.001 29.684 29.700 -0.025 0.000 0.836 117 E HN 0.509 nan 8.360 nan 0.000 0.520 118 D N 1.028 121.426 120.400 -0.003 0.000 2.360 118 D HA 0.152 4.794 4.640 0.002 0.000 0.210 118 D C 0.418 176.724 176.300 0.010 0.000 1.047 118 D CA 0.179 54.183 54.000 0.006 0.000 0.854 118 D CB 0.352 41.162 40.800 0.016 0.000 0.936 118 D HN 0.244 nan 8.370 nan 0.000 0.514 119 A N 0.256 123.076 122.820 0.000 0.000 2.386 119 A HA 0.444 4.765 4.320 0.002 0.000 0.248 119 A C 0.432 177.987 177.584 -0.048 0.000 1.082 119 A CA 0.158 52.192 52.037 -0.004 0.000 0.789 119 A CB 0.471 19.465 19.000 -0.011 0.000 1.025 119 A HN -0.001 nan 8.150 nan 0.000 0.490 120 T N 0.989 115.484 114.554 -0.098 0.000 2.829 120 T HA 0.542 4.894 4.350 0.002 0.000 0.280 120 T C -0.607 173.855 174.700 -0.397 0.000 0.999 120 T CA -0.322 61.642 62.100 -0.226 0.000 0.983 120 T CB 1.316 70.045 68.868 -0.231 0.000 0.968 120 T HN 0.476 nan 8.240 nan 0.000 0.446 121 V N 2.528 122.242 119.914 -0.333 0.000 2.555 121 V HA 0.822 4.943 4.120 0.002 0.000 0.302 121 V C 0.301 176.133 176.094 -0.437 0.000 1.038 121 V CA -0.527 61.582 62.300 -0.318 0.000 0.887 121 V CB 1.824 33.615 31.823 -0.053 0.000 0.991 121 V HN 1.006 nan 8.190 nan 0.000 0.434 122 T N 2.170 116.425 114.554 -0.498 0.000 2.654 122 T HA 0.617 4.968 4.350 0.002 0.000 0.289 122 T C -2.151 172.378 174.700 -0.285 0.000 1.062 122 T CA -0.268 61.523 62.100 -0.515 0.000 1.041 122 T CB 1.975 70.547 68.868 -0.492 0.000 1.417 122 T HN 1.012 nan 8.240 nan 0.000 0.510 123 D N -0.390 119.913 120.400 -0.162 0.000 2.665 123 D HA 0.243 4.885 4.640 0.002 0.000 0.287 123 D C -0.862 175.492 176.300 0.090 0.000 1.266 123 D CA -0.533 53.419 54.000 -0.080 0.000 0.830 123 D CB 1.143 41.914 40.800 -0.048 0.000 1.356 123 D HN 0.591 nan 8.370 nan 0.000 0.437 124 Q N -0.190 119.711 119.800 0.170 0.000 2.139 124 Q HA 0.311 4.653 4.340 0.002 0.000 0.219 124 Q C 0.833 176.940 176.000 0.179 0.000 0.805 124 Q CA -0.476 55.462 55.803 0.225 0.000 1.024 124 Q CB 1.670 30.572 28.738 0.273 0.000 1.163 124 Q HN 0.566 nan 8.270 nan 0.000 0.485 125 G N 0.550 109.494 108.800 0.240 0.000 2.474 125 G HA2 -0.011 3.951 3.960 0.002 0.000 0.233 125 G HA3 -0.011 3.951 3.960 0.002 0.000 0.233 125 G C 0.531 175.246 174.900 -0.308 0.000 1.278 125 G CA -0.195 44.936 45.100 0.052 0.000 0.861 125 G HN 0.122 nan 8.290 nan 0.000 0.567 126 S N -0.309 115.126 115.700 -0.441 0.000 2.489 126 S HA 0.048 4.520 4.470 0.002 0.000 0.228 126 S C 1.068 175.471 174.600 -0.329 0.000 0.995 126 S CA 0.690 58.467 58.200 -0.705 0.000 0.934 126 S CB -0.170 62.776 63.200 -0.422 0.000 0.771 126 S HN 0.831 nan 8.310 nan 0.000 0.522 127 V N -1.284 118.517 119.914 -0.189 0.000 2.864 127 V HA 0.670 4.792 4.120 0.002 0.000 0.314 127 V C -0.069 175.979 176.094 -0.076 0.000 1.073 127 V CA -0.929 61.386 62.300 0.025 0.000 0.956 127 V CB 2.154 33.981 31.823 0.007 0.000 1.023 127 V HN -0.154 nan 8.190 nan 0.000 0.435 128 K N 1.899 122.275 120.400 -0.041 0.000 3.959 128 K HA 0.544 4.865 4.320 0.002 0.000 0.251 128 K C 1.283 177.904 176.600 0.036 0.000 1.293 128 K CA 0.261 56.486 56.287 -0.103 0.000 1.563 128 K CB -0.361 31.924 32.500 -0.359 0.000 2.393 128 K HN 1.314 nan 8.250 nan 0.000 0.488 129 G N 3.298 112.163 108.800 0.109 0.000 2.661 129 G HA2 -0.379 3.582 3.960 0.002 0.000 0.327 129 G HA3 -0.379 3.582 3.960 0.002 0.000 0.327 129 G C 0.905 175.926 174.900 0.203 0.000 1.320 129 G CA 1.244 46.455 45.100 0.185 0.000 0.997 129 G HN 0.293 nan 8.290 nan 0.000 0.543 130 K N -0.355 120.181 120.400 0.227 0.000 2.089 130 K HA -0.148 4.173 4.320 0.002 0.000 0.210 130 K C 2.601 179.292 176.600 0.152 0.000 1.048 130 K CA 1.794 58.226 56.287 0.241 0.000 0.926 130 K CB -0.847 31.733 32.500 0.132 0.000 0.714 130 K HN 0.452 nan 8.250 nan 0.000 0.448 131 L N 1.345 122.607 121.223 0.066 0.000 2.051 131 L HA -0.206 4.135 4.340 0.002 0.000 0.214 131 L C 2.211 179.039 176.870 -0.070 0.000 1.076 131 L CA 1.432 56.272 54.840 0.000 0.000 0.758 131 L CB -0.478 41.580 42.059 -0.001 0.000 0.890 131 L HN -0.088 nan 8.230 nan 0.000 0.433 132 V N -1.067 118.800 119.914 -0.079 0.000 2.261 132 V HA -0.347 3.774 4.120 0.002 0.000 0.246 132 V C 2.289 178.248 176.094 -0.225 0.000 1.047 132 V CA 2.192 64.405 62.300 -0.146 0.000 1.015 132 V CB -0.960 30.718 31.823 -0.241 0.000 0.642 132 V HN 0.437 nan 8.190 nan 0.000 0.446 133 Y N 0.560 120.867 120.300 0.011 0.000 2.181 133 Y HA -0.205 4.346 4.550 0.002 0.000 0.288 133 Y C 2.505 178.376 175.900 -0.050 0.000 1.146 133 Y CA 1.515 59.612 58.100 -0.004 0.000 1.164 133 Y CB -0.745 37.719 38.460 0.008 0.000 0.982 133 Y HN 0.293 nan 8.280 nan 0.000 0.515 134 D N -0.060 120.380 120.400 0.068 0.000 2.097 134 D HA -0.145 4.497 4.640 0.002 0.000 0.195 134 D C 2.254 178.482 176.300 -0.120 0.000 0.989 134 D CA 1.185 55.178 54.000 -0.011 0.000 0.827 134 D CB -0.447 40.342 40.800 -0.018 0.000 0.966 134 D HN 0.284 nan 8.370 nan 0.000 0.456 135 L N 0.779 121.832 121.223 -0.284 0.000 2.141 135 L HA -0.113 4.228 4.340 0.002 0.000 0.209 135 L C 2.300 178.943 176.870 -0.378 0.000 1.094 135 L CA 0.908 55.428 54.840 -0.534 0.000 0.763 135 L CB -0.319 40.986 42.059 -1.256 0.000 0.908 135 L HN 0.027 nan 8.230 nan 0.000 0.437 136 E N 0.154 120.240 120.200 -0.191 0.000 2.118 136 E HA -0.207 4.145 4.350 0.002 0.000 0.195 136 E C 1.812 178.404 176.600 -0.013 0.000 0.992 136 E CA 1.092 57.489 56.400 -0.005 0.000 0.804 136 E CB -0.047 29.691 29.700 0.064 0.000 0.741 136 E HN 0.500 nan 8.360 nan 0.000 0.458 137 N N 0.486 119.174 118.700 -0.021 0.000 2.216 137 N HA -0.056 4.685 4.740 0.002 0.000 0.183 137 N C 1.863 177.342 175.510 -0.052 0.000 1.017 137 N CA 0.757 53.796 53.050 -0.019 0.000 0.861 137 N CB 0.000 38.486 38.487 -0.002 0.000 0.986 137 N HN 0.188 nan 8.380 nan 0.000 0.428 138 I N 0.293 120.813 120.570 -0.082 0.000 2.333 138 I HA -0.112 4.060 4.170 0.002 0.000 0.246 138 I C 1.524 177.572 176.117 -0.114 0.000 1.106 138 I CA 0.895 62.137 61.300 -0.098 0.000 1.411 138 I CB 0.083 38.018 38.000 -0.109 0.000 1.082 138 I HN -0.010 nan 8.210 nan 0.000 0.420 139 L N -0.299 120.862 121.223 -0.103 0.000 2.640 139 L HA 0.328 4.670 4.340 0.002 0.000 0.230 139 L C 1.379 178.222 176.870 -0.045 0.000 1.123 139 L CA 0.110 54.903 54.840 -0.079 0.000 0.900 139 L CB -0.133 41.895 42.059 -0.052 0.000 1.146 139 L HN 0.408 nan 8.230 nan 0.000 0.484 140 G N 0.820 109.599 108.800 -0.036 0.000 2.596 140 G HA2 -0.361 3.601 3.960 0.002 0.000 0.295 140 G HA3 -0.361 3.601 3.960 0.002 0.000 0.295 140 G C 0.862 175.771 174.900 0.014 0.000 1.240 140 G CA 0.253 45.344 45.100 -0.015 0.000 0.985 140 G HN 0.153 nan 8.290 nan 0.000 0.555 141 K N 0.933 121.334 120.400 0.002 0.000 2.442 141 K HA 0.015 4.337 4.320 0.002 0.000 0.198 141 K C 2.602 179.198 176.600 -0.007 0.000 1.042 141 K CA 0.952 57.240 56.287 0.001 0.000 0.958 141 K CB -0.144 32.351 32.500 -0.009 0.000 0.766 141 K HN 0.516 nan 8.250 nan 0.000 0.474 142 R N -0.346 120.151 120.500 -0.005 0.000 2.193 142 R HA -0.069 4.273 4.340 0.002 0.000 0.229 142 R C 0.757 177.040 176.300 -0.028 0.000 1.110 142 R CA 0.544 56.629 56.100 -0.025 0.000 0.988 142 R CB -0.123 30.161 30.300 -0.027 0.000 0.871 142 R HN -0.002 nan 8.270 nan 0.000 0.458 143 F N 0.507 120.383 119.950 -0.123 0.000 2.421 143 F HA 0.347 4.875 4.527 0.002 0.000 0.337 143 F C -0.594 175.127 175.800 -0.131 0.000 1.105 143 F CA -0.952 56.962 58.000 -0.144 0.000 1.049 143 F CB 1.211 40.131 39.000 -0.133 0.000 1.139 143 F HN -0.406 nan 8.300 nan 0.000 0.479 144 V N 5.085 124.237 119.914 -1.270 0.000 2.569 144 V HA 0.544 4.665 4.120 0.002 0.000 0.301 144 V C 0.126 175.463 176.094 -1.262 0.000 1.044 144 V CA -0.812 60.939 62.300 -0.915 0.000 0.874 144 V CB 1.387 32.925 31.823 -0.474 0.000 1.002 144 V HN 1.013 nan 8.190 nan 0.000 0.424 145 G N 2.323 110.691 108.800 -0.720 0.000 2.395 145 G HA2 0.673 4.634 3.960 0.002 0.000 0.283 145 G HA3 0.673 4.634 3.960 0.002 0.000 0.283 145 G C -0.010 174.788 174.900 -0.171 0.000 1.178 145 G CA 0.076 44.966 45.100 -0.350 0.000 0.837 145 G HN 1.114 nan 8.290 nan 0.000 0.518 146 G N -0.567 108.194 108.800 -0.064 0.000 2.642 146 G HA2 0.630 4.591 3.960 0.002 0.000 0.293 146 G HA3 0.630 4.591 3.960 0.002 0.000 0.293 146 G C -1.660 173.260 174.900 0.034 0.000 1.341 146 G CA -0.662 44.436 45.100 -0.005 0.000 0.916 146 G HN 0.865 nan 8.290 nan 0.000 0.474 147 H N 1.219 120.179 119.070 -0.184 0.000 3.277 147 H HA 0.364 4.921 4.556 0.002 0.000 0.329 147 H C -2.835 172.321 175.328 -0.287 0.000 1.034 147 H CA -1.720 54.224 56.048 -0.174 0.000 1.530 147 H CB 3.262 32.952 29.762 -0.119 0.000 1.837 147 H HN 0.354 nan 8.280 nan 0.000 0.493 148 P HA 0.098 nan 4.420 nan 0.000 0.282 148 P C 0.008 177.136 177.300 -0.287 0.000 1.262 148 P CA -0.486 62.414 63.100 -0.332 0.000 0.773 148 P CB 1.347 32.986 31.700 -0.101 0.000 0.879 149 I N 3.387 123.736 120.570 -0.368 0.000 2.213 149 I HA 0.263 4.435 4.170 0.002 0.000 0.295 149 I C 0.811 176.889 176.117 -0.064 0.000 1.172 149 I CA -0.283 60.824 61.300 -0.321 0.000 1.443 149 I CB -0.951 36.894 38.000 -0.259 0.000 1.491 149 I HN 0.373 nan 8.210 nan 0.000 0.652 150 A N 3.924 126.758 122.820 0.023 0.000 3.409 150 A HA 0.618 4.940 4.320 0.002 0.000 0.282 150 A C 0.618 178.269 177.584 0.112 0.000 1.064 150 A CA -0.451 51.625 52.037 0.064 0.000 0.889 150 A CB 0.010 19.045 19.000 0.060 0.000 1.251 150 A HN 0.558 nan 8.150 nan 0.000 0.538 151 G N 0.648 109.516 108.800 0.113 0.000 2.594 151 G HA2 0.515 4.476 3.960 0.002 0.000 0.243 151 G HA3 0.515 4.476 3.960 0.002 0.000 0.243 151 G C -0.043 174.900 174.900 0.072 0.000 1.229 151 G CA 0.660 45.835 45.100 0.125 0.000 0.843 151 G HN 0.697 nan 8.290 nan 0.000 0.578 152 T N -0.195 114.359 114.554 0.001 0.000 2.830 152 T HA 0.273 4.624 4.350 0.002 0.000 0.322 152 T C -0.372 174.201 174.700 -0.213 0.000 1.501 152 T CA -0.649 61.366 62.100 -0.142 0.000 1.036 152 T CB 2.048 70.735 68.868 -0.301 0.000 1.379 152 T HN 0.344 nan 8.240 nan 0.000 0.493 153 E N 1.547 121.615 120.200 -0.221 0.000 2.349 153 E HA 0.153 4.505 4.350 0.002 0.000 0.201 153 E C -0.019 176.382 176.600 -0.331 0.000 1.087 153 E CA -0.201 56.076 56.400 -0.205 0.000 1.128 153 E CB -0.046 29.587 29.700 -0.112 0.000 1.188 153 E HN 0.405 nan 8.360 nan 0.000 0.445 154 K N -0.944 119.113 120.400 -0.572 0.000 2.118 154 K HA 0.654 4.975 4.320 0.002 0.000 0.254 154 K C -0.254 176.087 176.600 -0.432 0.000 0.961 154 K CA -0.787 55.131 56.287 -0.615 0.000 0.876 154 K CB 1.894 33.945 32.500 -0.748 0.000 1.077 154 K HN -0.202 nan 8.250 nan 0.000 0.440 155 S N -0.432 115.183 115.700 -0.140 0.000 2.570 155 S HA 0.807 5.278 4.470 0.002 0.000 0.286 155 S C -0.722 174.035 174.600 0.263 0.000 1.099 155 S CA -0.179 58.069 58.200 0.079 0.000 0.913 155 S CB 1.800 65.029 63.200 0.049 0.000 1.085 155 S HN 1.053 nan 8.310 nan 0.000 0.480 156 G N 0.100 109.068 108.800 0.280 0.000 2.907 156 G HA2 -0.096 3.865 3.960 0.002 0.000 0.686 156 G HA3 -0.096 3.865 3.960 0.002 0.000 0.686 156 G C 0.243 175.321 174.900 0.297 0.000 1.115 156 G CA -0.332 44.930 45.100 0.269 0.000 0.760 156 G HN 0.884 nan 8.290 nan 0.000 0.620 157 V N 1.614 121.631 119.914 0.172 0.000 2.568 157 V HA -0.137 3.984 4.120 0.002 0.000 0.253 157 V C 2.469 178.611 176.094 0.080 0.000 1.072 157 V CA 3.233 65.604 62.300 0.118 0.000 1.084 157 V CB -0.314 31.548 31.823 0.065 0.000 0.676 157 V HN 0.849 nan 8.190 nan 0.000 0.469 158 E N -0.975 119.235 120.200 0.016 0.000 2.338 158 E HA -0.175 4.176 4.350 0.002 0.000 0.197 158 E C 1.403 177.902 176.600 -0.168 0.000 1.007 158 E CA 1.266 57.584 56.400 -0.137 0.000 0.849 158 E CB -0.296 29.221 29.700 -0.305 0.000 0.774 158 E HN 0.820 nan 8.360 nan 0.000 0.506 159 Y N 0.680 121.079 120.300 0.165 0.000 2.458 159 Y HA 0.190 4.742 4.550 0.003 0.000 0.256 159 Y C 0.630 176.731 175.900 0.335 0.000 1.159 159 Y CA -0.404 57.842 58.100 0.242 0.000 1.261 159 Y CB 0.057 38.671 38.460 0.256 0.000 1.119 159 Y HN -0.087 nan 8.280 nan 0.000 0.524 160 S N 0.850 116.697 115.700 0.245 0.000 2.560 160 S HA 0.320 4.792 4.470 0.002 0.000 0.284 160 S C -0.351 174.218 174.600 -0.051 0.000 1.327 160 S CA -0.408 57.719 58.200 -0.122 0.000 1.055 160 S CB 0.640 63.746 63.200 -0.157 0.000 0.868 160 S HN 0.263 nan 8.310 nan 0.000 0.506 161 L N 1.673 122.799 121.223 -0.161 0.000 2.322 161 L HA 0.458 4.799 4.340 0.002 0.000 0.269 161 L C 0.341 177.169 176.870 -0.070 0.000 1.012 161 L CA -0.844 53.969 54.840 -0.045 0.000 0.815 161 L CB 1.692 43.755 42.059 0.007 0.000 1.295 161 L HN 0.896 nan 8.230 nan 0.000 0.438 162 D N -1.849 118.537 120.400 -0.024 0.000 2.369 162 D HA -0.036 4.605 4.640 0.002 0.000 0.211 162 D C 0.516 176.823 176.300 0.012 0.000 1.077 162 D CA -0.058 53.934 54.000 -0.013 0.000 0.842 162 D CB 0.011 40.802 40.800 -0.014 0.000 0.947 162 D HN 0.482 nan 8.370 nan 0.000 0.509 163 N N 0.536 119.240 118.700 0.007 0.000 2.351 163 N HA 0.050 4.791 4.740 0.002 0.000 0.254 163 N C 0.954 176.459 175.510 -0.008 0.000 1.241 163 N CA -0.421 52.646 53.050 0.029 0.000 0.883 163 N CB -0.025 38.479 38.487 0.028 0.000 1.202 163 N HN 0.151 nan 8.380 nan 0.000 0.512 164 L N 0.005 121.147 121.223 -0.134 0.000 2.127 164 L HA -0.034 4.307 4.340 0.002 0.000 0.211 164 L C 0.861 177.551 176.870 -0.300 0.000 1.089 164 L CA 1.781 56.435 54.840 -0.310 0.000 0.757 164 L CB -0.325 41.384 42.059 -0.585 0.000 0.899 164 L HN 0.180 nan 8.230 nan 0.000 0.434 165 Y N -0.699 119.676 120.300 0.125 0.000 2.478 165 Y HA 0.230 4.782 4.550 0.002 0.000 0.261 165 Y C 0.818 176.775 175.900 0.094 0.000 1.127 165 Y CA -0.714 57.467 58.100 0.135 0.000 1.288 165 Y CB -0.407 38.206 38.460 0.254 0.000 1.084 165 Y HN 0.129 nan 8.280 nan 0.000 0.530 166 E N 1.006 121.324 120.200 0.196 0.000 2.585 166 E HA 0.095 4.446 4.350 0.002 0.000 0.252 166 E C 1.141 177.798 176.600 0.094 0.000 0.981 166 E CA 0.816 57.294 56.400 0.131 0.000 0.943 166 E CB 0.175 29.927 29.700 0.087 0.000 0.923 166 E HN 0.581 nan 8.360 nan 0.000 0.486 167 G N 3.263 112.113 108.800 0.084 0.000 2.187 167 G HA2 -0.345 3.617 3.960 0.002 0.000 0.261 167 G HA3 -0.345 3.617 3.960 0.002 0.000 0.261 167 G C 0.091 175.021 174.900 0.050 0.000 1.000 167 G CA 0.703 45.837 45.100 0.056 0.000 0.718 167 G HN 0.395 nan 8.290 nan 0.000 0.519 168 K N -0.181 120.261 120.400 0.069 0.000 2.123 168 K HA 0.568 4.890 4.320 0.002 0.000 0.259 168 K C 0.528 177.134 176.600 0.010 0.000 0.960 168 K CA -0.786 55.528 56.287 0.045 0.000 0.872 168 K CB 1.193 33.731 32.500 0.063 0.000 1.079 168 K HN 0.166 nan 8.250 nan 0.000 0.440 169 K N 1.258 121.644 120.400 -0.023 0.000 2.448 169 K HA 0.131 4.453 4.320 0.002 0.000 0.278 169 K C -1.039 175.465 176.600 -0.160 0.000 1.009 169 K CA -0.094 56.154 56.287 -0.065 0.000 0.995 169 K CB 0.438 32.915 32.500 -0.037 0.000 0.917 169 K HN 0.226 nan 8.250 nan 0.000 0.481 170 V N 6.198 125.978 119.914 -0.222 0.000 2.444 170 V HA 0.298 4.419 4.120 0.002 0.000 0.294 170 V C -0.423 175.503 176.094 -0.280 0.000 1.022 170 V CA -0.954 61.092 62.300 -0.423 0.000 0.850 170 V CB 1.475 32.843 31.823 -0.759 0.000 0.992 170 V HN 0.630 nan 8.190 nan 0.000 0.426 171 I N 6.149 126.580 120.570 -0.231 0.000 2.304 171 I HA 0.418 4.590 4.170 0.002 0.000 0.291 171 I C -0.029 176.088 176.117 0.001 0.000 1.018 171 I CA -0.244 61.040 61.300 -0.027 0.000 1.260 171 I CB 1.198 39.273 38.000 0.126 0.000 1.390 171 I HN 0.386 nan 8.210 nan 0.000 0.475 172 L N 5.843 127.125 121.223 0.098 0.000 2.334 172 L HA 0.507 4.848 4.340 0.002 0.000 0.275 172 L C 0.450 177.376 176.870 0.093 0.000 1.036 172 L CA -0.521 54.377 54.840 0.098 0.000 0.807 172 L CB 1.860 44.035 42.059 0.193 0.000 1.231 172 L HN 0.627 nan 8.230 nan 0.000 0.438 173 T N -0.756 113.785 114.554 -0.021 0.000 3.331 173 T HA 0.389 4.741 4.350 0.002 0.000 0.381 173 T C -2.432 172.200 174.700 -0.114 0.000 1.656 173 T CA -1.757 60.324 62.100 -0.032 0.000 1.453 173 T CB 0.503 69.349 68.868 -0.036 0.000 1.066 173 T HN 0.240 nan 8.240 nan 0.000 0.655 174 P HA 0.334 nan 4.420 nan 0.000 0.274 174 P C 0.178 177.404 177.300 -0.122 0.000 1.231 174 P CA 0.048 63.021 63.100 -0.212 0.000 0.790 174 P CB 1.267 32.740 31.700 -0.378 0.000 0.951 175 T N -1.838 112.666 114.554 -0.085 0.000 2.807 175 T HA 0.389 4.741 4.350 0.002 0.000 0.277 175 T C 1.119 175.823 174.700 0.008 0.000 1.006 175 T CA -0.748 61.351 62.100 -0.002 0.000 1.006 175 T CB 1.152 70.046 68.868 0.044 0.000 1.274 175 T HN 0.163 nan 8.240 nan 0.000 0.569 176 K N -0.133 120.300 120.400 0.054 0.000 2.211 176 K HA 0.052 4.373 4.320 0.002 0.000 0.203 176 K C 1.951 178.568 176.600 0.028 0.000 1.050 176 K CA 0.904 57.213 56.287 0.036 0.000 0.945 176 K CB -0.112 32.417 32.500 0.047 0.000 0.732 176 K HN 0.398 nan 8.250 nan 0.000 0.451 177 K N 0.361 120.788 120.400 0.045 0.000 2.432 177 K HA 0.020 4.341 4.320 0.002 0.000 0.196 177 K C -0.040 176.565 176.600 0.007 0.000 1.038 177 K CA 0.483 56.790 56.287 0.035 0.000 0.986 177 K CB 0.252 32.790 32.500 0.063 0.000 0.782 177 K HN -0.004 nan 8.250 nan 0.000 0.485 178 T N 1.877 116.421 114.554 -0.017 0.000 2.902 178 T HA -0.074 4.277 4.350 0.002 0.000 0.301 178 T C -0.190 174.483 174.700 -0.044 0.000 1.012 178 T CA -0.152 61.919 62.100 -0.048 0.000 1.151 178 T CB 0.548 69.357 68.868 -0.098 0.000 0.946 178 T HN 0.100 nan 8.240 nan 0.000 0.542 179 D N 2.257 122.631 120.400 -0.044 0.000 2.363 179 D HA 0.062 4.703 4.640 0.002 0.000 0.263 179 D C 0.891 177.167 176.300 -0.040 0.000 1.258 179 D CA -0.240 53.740 54.000 -0.034 0.000 0.907 179 D CB 0.896 41.678 40.800 -0.031 0.000 1.107 179 D HN 0.236 nan 8.370 nan 0.000 0.495 180 K N 2.774 123.157 120.400 -0.029 0.000 2.147 180 K HA -0.104 4.217 4.320 0.002 0.000 0.205 180 K C 1.640 178.236 176.600 -0.006 0.000 1.049 180 K CA 1.187 57.460 56.287 -0.025 0.000 0.936 180 K CB 0.140 32.633 32.500 -0.012 0.000 0.722 180 K HN 0.401 nan 8.250 nan 0.000 0.446 181 K N -0.532 119.867 120.400 -0.001 0.000 2.228 181 K HA 0.026 4.347 4.320 0.002 0.000 0.202 181 K C 1.998 178.607 176.600 0.015 0.000 1.051 181 K CA 0.721 57.016 56.287 0.013 0.000 0.960 181 K CB 0.082 32.590 32.500 0.014 0.000 0.743 181 K HN 0.031 nan 8.250 nan 0.000 0.458 182 R N 0.477 120.974 120.500 -0.005 0.000 2.093 182 R HA -0.037 4.304 4.340 0.002 0.000 0.224 182 R C 2.232 178.524 176.300 -0.013 0.000 1.101 182 R CA 0.605 56.697 56.100 -0.013 0.000 0.979 182 R CB -0.245 30.022 30.300 -0.054 0.000 0.877 182 R HN 0.070 nan 8.270 nan 0.000 0.441 183 L N 1.566 122.771 121.223 -0.029 0.000 2.017 183 L HA -0.178 4.163 4.340 0.002 0.000 0.208 183 L C 1.760 178.666 176.870 0.059 0.000 1.073 183 L CA 1.903 56.729 54.840 -0.023 0.000 0.745 183 L CB -0.230 41.777 42.059 -0.086 0.000 0.894 183 L HN -0.097 nan 8.230 nan 0.000 0.432 184 K N -0.403 120.033 120.400 0.061 0.000 2.097 184 K HA -0.150 4.171 4.320 0.002 0.000 0.206 184 K C 2.103 178.753 176.600 0.083 0.000 1.049 184 K CA 1.538 57.876 56.287 0.086 0.000 0.933 184 K CB -1.045 31.493 32.500 0.064 0.000 0.717 184 K HN 0.322 nan 8.250 nan 0.000 0.442 185 L N 1.009 122.277 121.223 0.074 0.000 2.017 185 L HA -0.139 4.203 4.340 0.002 0.000 0.208 185 L C 2.109 179.045 176.870 0.110 0.000 1.073 185 L CA 1.495 56.385 54.840 0.084 0.000 0.745 185 L CB -0.583 41.545 42.059 0.114 0.000 0.894 185 L HN -0.127 nan 8.230 nan 0.000 0.432 186 V N -0.048 119.954 119.914 0.147 0.000 2.358 186 V HA -0.287 3.835 4.120 0.002 0.000 0.246 186 V C 2.648 178.876 176.094 0.222 0.000 1.047 186 V CA 2.013 64.420 62.300 0.177 0.000 1.035 186 V CB -0.728 31.170 31.823 0.125 0.000 0.658 186 V HN 0.557 nan 8.190 nan 0.000 0.452 187 K N 0.260 120.799 120.400 0.232 0.000 2.044 187 K HA -0.252 4.069 4.320 0.002 0.000 0.210 187 K C 2.470 179.181 176.600 0.184 0.000 1.049 187 K CA 1.715 58.155 56.287 0.255 0.000 0.927 187 K CB -0.246 32.387 32.500 0.222 0.000 0.713 187 K HN 0.202 nan 8.250 nan 0.000 0.443 188 R N 0.741 121.304 120.500 0.105 0.000 2.075 188 R HA -0.091 4.251 4.340 0.002 0.000 0.232 188 R C 2.032 178.336 176.300 0.006 0.000 1.126 188 R CA 1.499 57.630 56.100 0.051 0.000 0.963 188 R CB -0.434 29.879 30.300 0.022 0.000 0.858 188 R HN 0.175 nan 8.270 nan 0.000 0.435 189 V N -0.257 119.621 119.914 -0.061 0.000 2.343 189 V HA -0.255 3.866 4.120 0.002 0.000 0.247 189 V C 2.017 178.021 176.094 -0.149 0.000 1.051 189 V CA 1.917 64.092 62.300 -0.208 0.000 1.036 189 V CB -0.637 30.947 31.823 -0.398 0.000 0.654 189 V HN 0.406 nan 8.190 nan 0.000 0.451 190 W N 0.354 121.660 121.300 0.010 0.000 2.355 190 W HA -0.128 4.534 4.660 0.003 0.000 0.309 190 W C 2.563 179.071 176.519 -0.018 0.000 1.206 190 W CA 1.282 58.621 57.345 -0.009 0.000 1.284 190 W CB -0.194 29.259 29.460 -0.010 0.000 1.145 190 W HN 0.210 nan 8.180 nan 0.000 0.502 191 E N 0.011 120.342 120.200 0.219 0.000 2.160 191 E HA -0.228 4.123 4.350 0.002 0.000 0.195 191 E C 1.479 178.124 176.600 0.075 0.000 0.991 191 E CA 1.522 57.997 56.400 0.126 0.000 0.810 191 E CB -0.252 29.498 29.700 0.084 0.000 0.742 191 E HN 0.169 nan 8.360 nan 0.000 0.466 192 D N -0.371 120.047 120.400 0.029 0.000 2.219 192 D HA -0.120 4.522 4.640 0.002 0.000 0.205 192 D C 1.705 177.993 176.300 -0.021 0.000 0.970 192 D CA 0.925 54.914 54.000 -0.019 0.000 0.851 192 D CB 0.217 40.968 40.800 -0.081 0.000 0.943 192 D HN 0.204 nan 8.370 nan 0.000 0.488 193 V N -3.975 115.940 119.914 0.002 0.000 3.542 193 V HA 0.564 4.685 4.120 0.002 0.000 0.296 193 V C 1.300 177.488 176.094 0.157 0.000 1.364 193 V CA 0.608 62.930 62.300 0.037 0.000 1.118 193 V CB 0.255 32.047 31.823 -0.051 0.000 0.972 193 V HN 0.193 nan 8.190 nan 0.000 0.430 194 G N -0.656 108.229 108.800 0.142 0.000 2.184 194 G HA2 -0.109 3.852 3.960 0.002 0.000 0.206 194 G HA3 -0.109 3.852 3.960 0.002 0.000 0.206 194 G C 0.638 175.631 174.900 0.155 0.000 0.995 194 G CA -0.120 45.064 45.100 0.141 0.000 0.651 194 G HN 1.407 nan 8.290 nan 0.000 0.511 195 G N -0.610 108.312 108.800 0.204 0.000 2.527 195 G HA2 0.573 4.534 3.960 0.002 0.000 0.248 195 G HA3 0.573 4.534 3.960 0.002 0.000 0.248 195 G C 0.130 175.078 174.900 0.079 0.000 1.231 195 G CA 0.448 45.637 45.100 0.150 0.000 0.838 195 G HN 1.445 nan 8.290 nan 0.000 0.570 196 V N 3.380 123.307 119.914 0.022 0.000 2.334 196 V HA 0.549 4.671 4.120 0.002 0.000 0.281 196 V C 0.176 176.243 176.094 -0.045 0.000 1.016 196 V CA -0.766 61.533 62.300 -0.001 0.000 0.832 196 V CB 0.895 32.718 31.823 0.001 0.000 0.999 196 V HN 0.880 nan 8.190 nan 0.000 0.439 197 V N 3.997 123.881 119.914 -0.049 0.000 2.546 197 V HA 0.775 4.896 4.120 0.002 0.000 0.284 197 V C -0.199 175.802 176.094 -0.155 0.000 1.050 197 V CA -0.202 62.046 62.300 -0.087 0.000 0.981 197 V CB 1.293 33.101 31.823 -0.024 0.000 0.990 197 V HN 1.120 nan 8.190 nan 0.000 0.474 198 E N 3.261 123.377 120.200 -0.140 0.000 2.367 198 E HA 0.513 4.864 4.350 0.002 0.000 0.273 198 E C -2.035 174.551 176.600 -0.023 0.000 0.903 198 E CA -0.926 55.376 56.400 -0.164 0.000 0.764 198 E CB 2.275 31.941 29.700 -0.057 0.000 1.252 198 E HN 0.682 nan 8.360 nan 0.000 0.446 199 Y N 1.869 122.192 120.300 0.038 0.000 2.341 199 Y HA 0.528 5.080 4.550 0.002 0.000 0.337 199 Y C 0.269 176.213 175.900 0.073 0.000 1.014 199 Y CA -0.900 57.228 58.100 0.046 0.000 1.111 199 Y CB 1.545 40.028 38.460 0.038 0.000 1.194 199 Y HN 0.445 nan 8.280 nan 0.000 0.462 200 M N 1.475 121.237 119.600 0.270 0.000 2.550 200 M HA 0.357 4.839 4.480 0.002 0.000 0.292 200 M C -0.202 176.203 176.300 0.174 0.000 1.221 200 M CA -1.059 54.373 55.300 0.220 0.000 0.873 200 M CB 2.596 35.355 32.600 0.265 0.000 1.727 200 M HN 0.680 nan 8.290 nan 0.000 0.459 201 S N 0.924 116.717 115.700 0.155 0.000 2.566 201 S HA 0.168 4.640 4.470 0.002 0.000 0.280 201 S C -2.203 172.498 174.600 0.168 0.000 1.343 201 S CA -0.691 57.592 58.200 0.138 0.000 1.036 201 S CB 0.234 63.523 63.200 0.148 0.000 0.866 201 S HN 0.454 nan 8.310 nan 0.000 0.526 202 P HA -0.079 nan 4.420 nan 0.000 0.218 202 P C 1.010 178.453 177.300 0.239 0.000 1.148 202 P CA 1.296 64.464 63.100 0.114 0.000 0.822 202 P CB 0.012 31.697 31.700 -0.025 0.000 0.784 203 E N -0.833 119.517 120.200 0.251 0.000 2.047 203 E HA -0.139 4.212 4.350 0.002 0.000 0.191 203 E C 1.853 178.607 176.600 0.257 0.000 0.987 203 E CA 0.737 57.284 56.400 0.246 0.000 0.799 203 E CB -1.186 28.631 29.700 0.195 0.000 0.752 203 E HN 0.093 nan 8.360 nan 0.000 0.449 204 L N 0.813 122.176 121.223 0.232 0.000 2.046 204 L HA -0.191 4.150 4.340 0.002 0.000 0.208 204 L C 2.348 179.408 176.870 0.317 0.000 1.077 204 L CA 1.930 56.911 54.840 0.236 0.000 0.747 204 L CB -0.689 41.478 42.059 0.180 0.000 0.896 204 L HN 0.325 nan 8.230 nan 0.000 0.432 205 H N -0.552 118.671 119.070 0.254 0.000 2.353 205 H HA -0.190 4.367 4.556 0.002 0.000 0.298 205 H C 1.543 177.096 175.328 0.374 0.000 1.103 205 H CA 2.227 58.484 56.048 0.349 0.000 1.293 205 H CB -0.043 29.898 29.762 0.299 0.000 1.372 205 H HN 0.388 nan 8.280 nan 0.000 0.501 206 D N -0.500 120.204 120.400 0.507 0.000 2.183 206 D HA -0.121 4.520 4.640 0.002 0.000 0.203 206 D C 2.042 178.494 176.300 0.253 0.000 0.969 206 D CA 0.787 55.037 54.000 0.417 0.000 0.842 206 D CB -0.583 40.444 40.800 0.379 0.000 0.957 206 D HN 0.470 nan 8.370 nan 0.000 0.484 207 Y N 1.049 121.426 120.300 0.127 0.000 2.133 207 Y HA -0.187 4.364 4.550 0.002 0.000 0.287 207 Y C 2.131 178.005 175.900 -0.044 0.000 1.134 207 Y CA 1.210 59.345 58.100 0.058 0.000 1.133 207 Y CB -0.369 38.125 38.460 0.057 0.000 0.987 207 Y HN -0.209 nan 8.280 nan 0.000 0.502 208 V N -0.023 119.850 119.914 -0.069 0.000 2.295 208 V HA -0.303 3.818 4.120 0.002 0.000 0.246 208 V C 2.067 177.746 176.094 -0.691 0.000 1.049 208 V CA 2.258 64.328 62.300 -0.383 0.000 1.024 208 V CB -0.845 30.736 31.823 -0.403 0.000 0.648 208 V HN 0.389 nan 8.190 nan 0.000 0.447 209 F N 0.916 120.675 119.950 -0.319 0.000 2.456 209 F HA 0.129 4.658 4.527 0.003 0.000 0.298 209 F C 2.318 177.734 175.800 -0.641 0.000 1.104 209 F CA 0.916 58.649 58.000 -0.446 0.000 1.435 209 F CB -1.165 37.553 39.000 -0.469 0.000 1.078 209 F HN 0.178 nan 8.300 nan 0.000 0.546 210 G N 0.168 108.778 108.800 -0.318 0.000 2.476 210 G HA2 -0.220 3.741 3.960 0.002 0.000 0.218 210 G HA3 -0.220 3.741 3.960 0.002 0.000 0.218 210 G C 1.722 176.546 174.900 -0.127 0.000 1.164 210 G CA 1.543 46.574 45.100 -0.115 0.000 0.768 210 G HN 0.269 nan 8.290 nan 0.000 0.560 211 V N 0.591 120.335 119.914 -0.283 0.000 2.446 211 V HA -0.054 4.067 4.120 0.002 0.000 0.244 211 V C 2.837 178.847 176.094 -0.139 0.000 1.039 211 V CA 1.521 63.689 62.300 -0.220 0.000 1.045 211 V CB 0.311 31.930 31.823 -0.340 0.000 0.681 211 V HN 0.407 nan 8.190 nan 0.000 0.459 212 V N -3.429 116.361 119.914 -0.207 0.000 3.650 212 V HA 0.243 4.365 4.120 0.002 0.000 0.271 212 V C 1.597 177.711 176.094 0.033 0.000 1.281 212 V CA 1.537 63.762 62.300 -0.124 0.000 1.120 212 V CB 0.615 32.293 31.823 -0.242 0.000 0.856 212 V HN 0.386 nan 8.190 nan 0.000 0.443 213 S N -0.489 115.274 115.700 0.105 0.000 3.325 213 S HA 0.159 4.631 4.470 0.002 0.000 0.254 213 S C 1.686 176.605 174.600 0.532 0.000 1.084 213 S CA 0.677 59.085 58.200 0.348 0.000 0.786 213 S CB -0.251 63.203 63.200 0.424 0.000 0.849 213 S HN 0.731 nan 8.310 nan 0.000 0.483 214 H N 0.791 120.105 119.070 0.407 0.000 2.363 214 H HA 0.074 4.631 4.556 0.002 0.000 0.301 214 H C 2.140 177.716 175.328 0.414 0.000 1.074 214 H CA 1.272 57.648 56.048 0.546 0.000 1.354 214 H CB -0.024 30.074 29.762 0.559 0.000 1.397 214 H HN 0.259 nan 8.280 nan 0.000 0.516 215 L N 1.771 123.178 121.223 0.306 0.000 1.976 215 L HA -0.059 4.282 4.340 0.002 0.000 0.209 215 L C -0.941 175.954 176.870 0.042 0.000 1.071 215 L CA 1.675 56.582 54.840 0.111 0.000 0.746 215 L CB -1.013 41.063 42.059 0.029 0.000 0.890 215 L HN 0.042 nan 8.230 nan 0.000 0.432 216 P HA -0.188 nan 4.420 nan 0.000 0.217 216 P C 1.074 178.313 177.300 -0.103 0.000 1.151 216 P CA 1.861 64.939 63.100 -0.037 0.000 0.849 216 P CB -0.165 31.510 31.700 -0.041 0.000 0.787 217 H N -1.031 117.979 119.070 -0.099 0.000 2.357 217 H HA 0.008 4.565 4.556 0.002 0.000 0.301 217 H C 2.014 177.341 175.328 -0.002 0.000 1.082 217 H CA 1.676 57.555 56.048 -0.283 0.000 1.342 217 H CB -0.850 28.460 29.762 -0.753 0.000 1.389 217 H HN 0.039 nan 8.280 nan 0.000 0.511 218 A N 0.151 123.161 122.820 0.317 0.000 1.933 218 A HA -0.128 4.193 4.320 0.002 0.000 0.218 218 A C 2.560 180.167 177.584 0.037 0.000 1.175 218 A CA 1.585 53.741 52.037 0.197 0.000 0.628 218 A CB -0.792 18.105 19.000 -0.171 0.000 0.814 218 A HN 0.269 nan 8.150 nan 0.000 0.444 219 V N -0.357 119.495 119.914 -0.104 0.000 2.358 219 V HA -0.199 3.923 4.120 0.002 0.000 0.246 219 V C 3.052 179.090 176.094 -0.094 0.000 1.047 219 V CA 1.804 63.978 62.300 -0.209 0.000 1.035 219 V CB -1.010 30.576 31.823 -0.395 0.000 0.658 219 V HN 0.620 nan 8.190 nan 0.000 0.452 220 A N -0.319 122.471 122.820 -0.051 0.000 1.865 220 A HA -0.227 4.094 4.320 0.002 0.000 0.217 220 A C 2.029 179.583 177.584 -0.050 0.000 1.191 220 A CA 2.084 54.094 52.037 -0.044 0.000 0.623 220 A CB -0.832 18.057 19.000 -0.185 0.000 0.826 220 A HN 0.460 nan 8.150 nan 0.000 0.444 221 F N 0.164 120.126 119.950 0.020 0.000 2.126 221 F HA -0.135 4.393 4.527 0.002 0.000 0.299 221 F C 2.793 178.630 175.800 0.061 0.000 1.096 221 F CA 1.109 59.145 58.000 0.060 0.000 1.255 221 F CB -0.633 38.422 39.000 0.092 0.000 0.997 221 F HN 0.258 nan 8.300 nan 0.000 0.479 222 A N -0.497 122.441 122.820 0.197 0.000 2.015 222 A HA -0.072 4.249 4.320 0.002 0.000 0.219 222 A C 2.267 179.898 177.584 0.079 0.000 1.163 222 A CA 0.942 53.044 52.037 0.108 0.000 0.646 222 A CB -0.866 18.151 19.000 0.029 0.000 0.806 222 A HN 0.412 nan 8.150 nan 0.000 0.448 223 L N -0.596 120.651 121.223 0.040 0.000 2.056 223 L HA -0.130 4.212 4.340 0.002 0.000 0.207 223 L C 2.510 179.471 176.870 0.153 0.000 1.078 223 L CA 1.012 55.866 54.840 0.023 0.000 0.749 223 L CB -0.271 41.732 42.059 -0.094 0.000 0.901 223 L HN 0.269 nan 8.230 nan 0.000 0.433 224 V N -0.020 120.058 119.914 0.274 0.000 2.287 224 V HA -0.367 3.755 4.120 0.002 0.000 0.248 224 V C 2.120 178.412 176.094 0.331 0.000 1.053 224 V CA 2.301 64.844 62.300 0.405 0.000 1.027 224 V CB -0.513 31.551 31.823 0.401 0.000 0.646 224 V HN 0.522 nan 8.190 nan 0.000 0.447 225 D N -0.411 120.149 120.400 0.267 0.000 2.133 225 D HA -0.187 4.454 4.640 0.002 0.000 0.195 225 D C 2.151 178.619 176.300 0.280 0.000 0.997 225 D CA 1.966 56.135 54.000 0.281 0.000 0.840 225 D CB -0.084 40.861 40.800 0.240 0.000 0.947 225 D HN 0.436 nan 8.370 nan 0.000 0.452 226 T N 0.180 114.823 114.554 0.148 0.000 2.684 226 T HA -0.115 4.237 4.350 0.002 0.000 0.267 226 T C 1.934 176.639 174.700 0.009 0.000 1.036 226 T CA 0.802 62.945 62.100 0.072 0.000 1.148 226 T CB -0.278 68.585 68.868 -0.008 0.000 0.863 226 T HN 0.182 nan 8.240 nan 0.000 0.436 227 L N 0.320 121.475 121.223 -0.114 0.000 2.191 227 L HA 0.001 4.343 4.340 0.002 0.000 0.212 227 L C 2.393 179.177 176.870 -0.143 0.000 1.103 227 L CA 1.115 55.751 54.840 -0.340 0.000 0.769 227 L CB -0.717 40.779 42.059 -0.939 0.000 0.908 227 L HN 0.335 nan 8.230 nan 0.000 0.438 228 I N -0.774 119.871 120.570 0.126 0.000 2.286 228 I HA -0.276 3.896 4.170 0.002 0.000 0.245 228 I C 2.202 178.291 176.117 -0.047 0.000 1.104 228 I CA 1.358 62.744 61.300 0.142 0.000 1.397 228 I CB -0.256 37.764 38.000 0.032 0.000 1.072 228 I HN 0.287 nan 8.210 nan 0.000 0.417 229 H N -0.571 118.531 119.070 0.052 0.000 2.544 229 H HA 0.134 4.692 4.556 0.002 0.000 0.269 229 H C 1.897 177.225 175.328 0.000 0.000 0.970 229 H CA 0.704 56.769 56.048 0.028 0.000 1.219 229 H CB 0.204 29.980 29.762 0.023 0.000 1.421 229 H HN 0.217 nan 8.280 nan 0.000 0.555 230 M N -0.284 119.355 119.600 0.064 0.000 2.502 230 M HA 0.091 4.572 4.480 0.002 0.000 0.243 230 M C 0.438 176.719 176.300 -0.031 0.000 1.130 230 M CA 0.004 55.303 55.300 -0.001 0.000 1.055 230 M CB 0.613 33.190 32.600 -0.039 0.000 1.457 230 M HN -0.032 nan 8.290 nan 0.000 0.488 231 S N 1.449 117.133 115.700 -0.027 0.000 2.566 231 S HA 0.121 4.593 4.470 0.002 0.000 0.280 231 S C 0.612 175.217 174.600 0.008 0.000 1.343 231 S CA -0.042 58.154 58.200 -0.006 0.000 1.036 231 S CB 0.521 63.745 63.200 0.039 0.000 0.866 231 S HN 0.495 nan 8.310 nan 0.000 0.526 232 T N -0.358 114.204 114.554 0.012 0.000 2.927 232 T HA 0.505 4.857 4.350 0.002 0.000 0.286 232 T C -2.294 172.419 174.700 0.021 0.000 1.040 232 T CA -1.950 60.158 62.100 0.014 0.000 1.010 232 T CB 0.922 69.794 68.868 0.007 0.000 1.177 232 T HN 0.186 nan 8.240 nan 0.000 0.546 233 P HA -0.023 nan 4.420 nan 0.000 0.216 233 P C 0.846 178.160 177.300 0.024 0.000 1.150 233 P CA 0.996 64.108 63.100 0.019 0.000 0.837 233 P CB 0.075 31.783 31.700 0.014 0.000 0.786 234 E N -1.078 119.136 120.200 0.022 0.000 2.474 234 E HA 0.066 4.417 4.350 0.002 0.000 0.194 234 E C 0.584 177.207 176.600 0.039 0.000 1.041 234 E CA 0.037 56.453 56.400 0.027 0.000 0.874 234 E CB -0.601 29.111 29.700 0.020 0.000 0.914 234 E HN 0.153 nan 8.360 nan 0.000 0.498 235 V N 1.283 121.221 119.914 0.040 0.000 2.325 235 V HA 0.342 4.464 4.120 0.002 0.000 0.280 235 V C -1.163 174.977 176.094 0.076 0.000 1.016 235 V CA -1.012 61.324 62.300 0.060 0.000 0.818 235 V CB 1.201 33.044 31.823 0.033 0.000 1.019 235 V HN -0.147 nan 8.190 nan 0.000 0.434 236 D N 4.909 125.376 120.400 0.111 0.000 2.336 236 D HA 0.245 4.886 4.640 0.002 0.000 0.249 236 D C 1.047 177.437 176.300 0.149 0.000 1.213 236 D CA 0.016 54.092 54.000 0.127 0.000 0.870 236 D CB 1.376 42.247 40.800 0.119 0.000 1.076 236 D HN 0.621 nan 8.370 nan 0.000 0.483 237 L N 3.189 124.436 121.223 0.041 0.000 2.201 237 L HA -0.094 4.247 4.340 0.002 0.000 0.212 237 L C 1.676 178.454 176.870 -0.154 0.000 1.105 237 L CA 0.480 55.277 54.840 -0.073 0.000 0.775 237 L CB -0.263 41.605 42.059 -0.318 0.000 0.913 237 L HN 0.426 nan 8.230 nan 0.000 0.440 238 F N 0.331 120.264 119.950 -0.028 0.000 2.546 238 F HA -0.138 4.390 4.527 0.003 0.000 0.298 238 F C 2.092 177.854 175.800 -0.064 0.000 1.120 238 F CA 0.905 58.882 58.000 -0.039 0.000 1.456 238 F CB -0.472 38.521 39.000 -0.012 0.000 1.088 238 F HN -0.059 nan 8.300 nan 0.000 0.572 239 K N -0.886 119.498 120.400 -0.027 0.000 2.555 239 K HA -0.057 4.264 4.320 0.002 0.000 0.193 239 K C -0.447 175.757 176.600 -0.659 0.000 1.032 239 K CA 0.591 56.658 56.287 -0.367 0.000 1.004 239 K CB -0.125 32.044 32.500 -0.552 0.000 0.804 239 K HN 0.284 nan 8.250 nan 0.000 0.496 240 Y N 0.288 120.594 120.300 0.010 0.000 2.525 240 Y HA 0.181 4.733 4.550 0.002 0.000 0.365 240 Y C -1.679 174.243 175.900 0.036 0.000 0.929 240 Y CA -1.854 56.248 58.100 0.002 0.000 1.196 240 Y CB 0.647 39.082 38.460 -0.041 0.000 1.232 240 Y HN 0.044 nan 8.280 nan 0.000 0.613 241 P HA 0.044 nan 4.420 nan 0.000 0.241 241 P C 1.375 178.799 177.300 0.207 0.000 1.191 241 P CA 0.683 63.938 63.100 0.259 0.000 0.771 241 P CB 0.455 32.314 31.700 0.264 0.000 0.929 242 G N 0.172 109.062 108.800 0.151 0.000 3.088 242 G HA2 0.132 4.093 3.960 0.002 0.000 0.212 242 G HA3 0.132 4.093 3.960 0.002 0.000 0.212 242 G C 1.169 176.133 174.900 0.107 0.000 1.173 242 G CA 0.275 45.442 45.100 0.111 0.000 0.779 242 G HN 0.395 nan 8.290 nan 0.000 0.540 243 G N -0.933 107.944 108.800 0.129 0.000 3.434 243 G HA2 0.431 4.392 3.960 0.002 0.000 0.258 243 G HA3 0.431 4.392 3.960 0.002 0.000 0.258 243 G C 0.968 175.941 174.900 0.121 0.000 1.128 243 G CA 0.258 45.419 45.100 0.103 0.000 0.792 243 G HN 1.094 nan 8.290 nan 0.000 0.539 244 G N -0.594 108.297 108.800 0.153 0.000 2.229 244 G HA2 -0.261 3.700 3.960 0.002 0.000 0.189 244 G HA3 -0.261 3.700 3.960 0.002 0.000 0.189 244 G C 0.802 175.889 174.900 0.311 0.000 1.000 244 G CA 0.327 45.539 45.100 0.186 0.000 0.663 244 G HN 0.385 nan 8.290 nan 0.000 0.493 245 F N 1.664 121.706 119.950 0.153 0.000 2.569 245 F HA 0.369 4.897 4.527 0.002 0.000 0.295 245 F C 2.241 178.172 175.800 0.219 0.000 1.115 245 F CA 1.467 59.597 58.000 0.218 0.000 1.450 245 F CB 0.022 39.075 39.000 0.088 0.000 1.107 245 F HN 0.136 nan 8.300 nan 0.000 0.563 246 K N 0.826 121.297 120.400 0.118 0.000 2.034 246 K HA -0.242 4.080 4.320 0.002 0.000 0.214 246 K C 1.666 178.169 176.600 -0.162 0.000 1.051 246 K CA 2.448 58.728 56.287 -0.012 0.000 0.931 246 K CB -0.473 32.041 32.500 0.023 0.000 0.715 246 K HN 0.166 nan 8.250 nan 0.000 0.446 247 D N -0.514 119.768 120.400 -0.198 0.000 2.178 247 D HA -0.130 4.511 4.640 0.002 0.000 0.201 247 D C 1.713 177.737 176.300 -0.460 0.000 0.980 247 D CA 1.010 54.816 54.000 -0.323 0.000 0.842 247 D CB -0.214 40.349 40.800 -0.394 0.000 0.948 247 D HN 0.250 nan 8.370 nan 0.000 0.472 248 F N 1.134 120.829 119.950 -0.425 0.000 2.216 248 F HA -0.167 4.362 4.527 0.002 0.000 0.300 248 F C 2.629 178.065 175.800 -0.607 0.000 1.085 248 F CA 1.350 59.014 58.000 -0.561 0.000 1.326 248 F CB -0.774 37.808 39.000 -0.697 0.000 1.027 248 F HN -0.007 nan 8.300 nan 0.000 0.497 249 T N -1.546 112.719 114.554 -0.481 0.000 2.946 249 T HA -0.177 4.175 4.350 0.002 0.000 0.271 249 T C 1.881 176.472 174.700 -0.182 0.000 1.104 249 T CA 0.729 62.664 62.100 -0.275 0.000 1.114 249 T CB -0.446 68.348 68.868 -0.123 0.000 0.867 249 T HN 0.277 nan 8.240 nan 0.000 0.513 250 R N 0.044 120.413 120.500 -0.218 0.000 2.200 250 R HA 0.041 4.382 4.340 0.002 0.000 0.234 250 R C 2.147 178.328 176.300 -0.199 0.000 1.127 250 R CA 1.092 57.077 56.100 -0.191 0.000 0.989 250 R CB -0.705 29.470 30.300 -0.207 0.000 0.869 250 R HN 0.411 nan 8.270 nan 0.000 0.459 251 I N 1.167 121.577 120.570 -0.267 0.000 2.567 251 I HA -0.182 3.989 4.170 0.002 0.000 0.257 251 I C 2.129 178.132 176.117 -0.191 0.000 1.184 251 I CA 0.740 61.829 61.300 -0.351 0.000 1.451 251 I CB -0.170 37.476 38.000 -0.591 0.000 1.089 251 I HN 0.088 nan 8.210 nan 0.000 0.441 252 A N -0.305 122.454 122.820 -0.102 0.000 2.084 252 A HA -0.238 4.083 4.320 0.002 0.000 0.221 252 A C 2.238 179.817 177.584 -0.009 0.000 1.161 252 A CA 1.646 53.668 52.037 -0.025 0.000 0.653 252 A CB -0.529 18.457 19.000 -0.023 0.000 0.802 252 A HN 0.474 nan 8.150 nan 0.000 0.457 253 K N 0.240 120.619 120.400 -0.034 0.000 2.374 253 K HA 0.076 4.397 4.320 0.002 0.000 0.196 253 K C 0.413 177.031 176.600 0.029 0.000 1.023 253 K CA 0.455 56.729 56.287 -0.022 0.000 1.103 253 K CB 0.263 32.726 32.500 -0.061 0.000 0.848 253 K HN 0.622 nan 8.250 nan 0.000 0.528 254 S N 0.673 116.419 115.700 0.076 0.000 2.652 254 S HA 0.119 4.591 4.470 0.002 0.000 0.270 254 S C -0.296 174.467 174.600 0.271 0.000 1.243 254 S CA -0.935 57.395 58.200 0.217 0.000 0.999 254 S CB 1.428 64.817 63.200 0.314 0.000 0.973 254 S HN 0.029 nan 8.310 nan 0.000 0.544 255 D N 0.948 121.533 120.400 0.309 0.000 2.347 255 D HA 0.392 5.033 4.640 0.002 0.000 0.235 255 D C -1.721 174.751 176.300 0.287 0.000 1.149 255 D CA -2.389 51.733 54.000 0.203 0.000 0.850 255 D CB 1.166 42.012 40.800 0.076 0.000 1.061 255 D HN 0.128 nan 8.370 nan 0.000 0.487 256 P HA -0.101 nan 4.420 nan 0.000 0.218 256 P C 1.387 178.715 177.300 0.045 0.000 1.148 256 P CA 0.910 64.100 63.100 0.151 0.000 0.822 256 P CB 0.285 32.044 31.700 0.097 0.000 0.784 257 I N -1.584 118.995 120.570 0.015 0.000 2.233 257 I HA -0.181 3.990 4.170 0.002 0.000 0.243 257 I C 2.577 178.623 176.117 -0.119 0.000 1.093 257 I CA 1.244 62.519 61.300 -0.043 0.000 1.380 257 I CB -0.493 37.486 38.000 -0.035 0.000 1.067 257 I HN -0.092 nan 8.210 nan 0.000 0.413 258 M N -0.109 119.392 119.600 -0.164 0.000 2.149 258 M HA -0.257 4.224 4.480 0.002 0.000 0.261 258 M C 2.145 178.086 176.300 -0.599 0.000 1.064 258 M CA 2.184 57.266 55.300 -0.363 0.000 1.102 258 M CB -0.172 32.184 32.600 -0.408 0.000 1.369 258 M HN 0.214 nan 8.290 nan 0.000 0.408 259 W N 0.192 121.314 121.300 -0.296 0.000 2.409 259 W HA -0.076 4.586 4.660 0.002 0.000 0.299 259 W C 2.667 178.808 176.519 -0.631 0.000 1.203 259 W CA 0.736 57.729 57.345 -0.586 0.000 1.298 259 W CB -0.471 28.693 29.460 -0.493 0.000 1.127 259 W HN 0.194 nan 8.180 nan 0.000 0.528 260 R N 1.260 121.674 120.500 -0.143 0.000 2.112 260 R HA -0.205 4.136 4.340 0.002 0.000 0.242 260 R C 1.378 177.627 176.300 -0.084 0.000 1.137 260 R CA 2.522 58.593 56.100 -0.048 0.000 0.944 260 R CB -1.066 29.211 30.300 -0.039 0.000 0.857 260 R HN 0.118 nan 8.270 nan 0.000 0.435 261 D N 0.313 120.611 120.400 -0.170 0.000 2.104 261 D HA -0.153 4.488 4.640 0.002 0.000 0.194 261 D C 2.061 178.219 176.300 -0.237 0.000 0.994 261 D CA 1.541 55.425 54.000 -0.194 0.000 0.830 261 D CB -0.324 40.330 40.800 -0.243 0.000 0.959 261 D HN 0.330 nan 8.370 nan 0.000 0.452 262 I N 0.051 120.374 120.570 -0.412 0.000 2.179 262 I HA -0.258 3.914 4.170 0.002 0.000 0.242 262 I C 2.072 178.080 176.117 -0.180 0.000 1.088 262 I CA 0.672 61.693 61.300 -0.465 0.000 1.357 262 I CB -0.187 37.271 38.000 -0.904 0.000 1.051 262 I HN -0.092 nan 8.210 nan 0.000 0.409 263 F N 0.897 120.807 119.950 -0.066 0.000 2.126 263 F HA -0.195 4.333 4.527 0.003 0.000 0.299 263 F C 2.329 178.132 175.800 0.003 0.000 1.096 263 F CA 1.293 59.304 58.000 0.018 0.000 1.255 263 F CB -1.110 37.928 39.000 0.063 0.000 0.997 263 F HN -0.013 nan 8.300 nan 0.000 0.479 264 L N -0.757 120.564 121.223 0.162 0.000 2.072 264 L HA -0.152 4.189 4.340 0.002 0.000 0.205 264 L C 2.369 179.271 176.870 0.054 0.000 1.079 264 L CA 1.421 56.313 54.840 0.087 0.000 0.752 264 L CB -0.697 41.386 42.059 0.041 0.000 0.906 264 L HN 0.039 nan 8.230 nan 0.000 0.436 265 E N 0.740 120.946 120.200 0.010 0.000 2.204 265 E HA -0.217 4.135 4.350 0.002 0.000 0.194 265 E C 1.293 177.925 176.600 0.055 0.000 0.989 265 E CA 0.944 57.343 56.400 -0.002 0.000 0.824 265 E CB 0.019 29.675 29.700 -0.073 0.000 0.756 265 E HN 0.236 nan 8.360 nan 0.000 0.477 266 N N -0.164 118.594 118.700 0.096 0.000 2.401 266 N HA 0.056 4.797 4.740 0.002 0.000 0.264 266 N C 0.641 176.261 175.510 0.184 0.000 1.238 266 N CA 0.015 53.168 53.050 0.172 0.000 0.889 266 N CB 0.021 38.667 38.487 0.264 0.000 1.196 266 N HN 0.105 nan 8.380 nan 0.000 0.511 267 K N 0.512 120.995 120.400 0.139 0.000 2.089 267 K HA -0.263 4.058 4.320 0.002 0.000 0.210 267 K C 1.505 178.173 176.600 0.113 0.000 1.048 267 K CA 1.770 58.129 56.287 0.120 0.000 0.926 267 K CB 0.026 32.577 32.500 0.085 0.000 0.714 267 K HN 0.379 nan 8.250 nan 0.000 0.448 268 E N 0.113 120.383 120.200 0.116 0.000 2.077 268 E HA -0.179 4.172 4.350 0.002 0.000 0.193 268 E C 1.718 178.399 176.600 0.135 0.000 0.989 268 E CA 1.391 57.858 56.400 0.112 0.000 0.800 268 E CB 0.030 29.794 29.700 0.108 0.000 0.746 268 E HN 0.382 nan 8.360 nan 0.000 0.452 269 N N -0.038 118.763 118.700 0.168 0.000 2.300 269 N HA -0.085 4.657 4.740 0.002 0.000 0.179 269 N C 1.856 177.450 175.510 0.140 0.000 1.016 269 N CA 0.962 54.117 53.050 0.175 0.000 0.876 269 N CB 0.221 38.831 38.487 0.205 0.000 0.979 269 N HN 0.091 nan 8.380 nan 0.000 0.432 270 V N 1.374 121.392 119.914 0.174 0.000 2.407 270 V HA -0.200 3.921 4.120 0.002 0.000 0.248 270 V C 2.346 178.478 176.094 0.064 0.000 1.055 270 V CA 1.303 63.690 62.300 0.145 0.000 1.049 270 V CB -0.315 31.611 31.823 0.172 0.000 0.662 270 V HN 0.164 nan 8.190 nan 0.000 0.455 271 M N -0.298 119.341 119.600 0.066 0.000 2.099 271 M HA -0.111 4.370 4.480 0.002 0.000 0.262 271 M C 2.078 178.417 176.300 0.066 0.000 1.067 271 M CA 1.828 57.157 55.300 0.049 0.000 1.124 271 M CB -0.567 32.062 32.600 0.049 0.000 1.353 271 M HN 0.116 nan 8.290 nan 0.000 0.410 272 K N -0.632 119.821 120.400 0.088 0.000 2.032 272 K HA -0.146 4.176 4.320 0.002 0.000 0.209 272 K C 1.956 178.608 176.600 0.086 0.000 1.048 272 K CA 1.643 57.992 56.287 0.103 0.000 0.927 272 K CB -0.462 32.131 32.500 0.155 0.000 0.712 272 K HN 0.392 nan 8.250 nan 0.000 0.441 273 A N 1.266 124.119 122.820 0.054 0.000 1.883 273 A HA -0.176 4.145 4.320 0.002 0.000 0.217 273 A C 2.132 179.771 177.584 0.092 0.000 1.186 273 A CA 1.471 53.529 52.037 0.035 0.000 0.624 273 A CB -0.675 18.326 19.000 0.002 0.000 0.822 273 A HN 0.213 nan 8.150 nan 0.000 0.444 274 I N -0.353 120.262 120.570 0.075 0.000 2.208 274 I HA -0.288 3.884 4.170 0.002 0.000 0.245 274 I C 2.474 178.693 176.117 0.170 0.000 1.097 274 I CA 1.775 63.138 61.300 0.105 0.000 1.363 274 I CB -0.612 37.405 38.000 0.029 0.000 1.051 274 I HN 0.458 nan 8.210 nan 0.000 0.413 275 E N 0.944 121.213 120.200 0.115 0.000 2.077 275 E HA -0.169 4.183 4.350 0.002 0.000 0.193 275 E C 2.332 178.997 176.600 0.107 0.000 0.989 275 E CA 1.225 57.686 56.400 0.102 0.000 0.800 275 E CB -0.401 29.345 29.700 0.076 0.000 0.746 275 E HN 0.607 nan 8.360 nan 0.000 0.452 276 G N 1.135 110.006 108.800 0.118 0.000 2.446 276 G HA2 -0.305 3.656 3.960 0.002 0.000 0.217 276 G HA3 -0.305 3.656 3.960 0.002 0.000 0.217 276 G C 1.402 176.374 174.900 0.120 0.000 1.168 276 G CA 0.784 45.950 45.100 0.110 0.000 0.771 276 G HN 0.285 nan 8.290 nan 0.000 0.551 277 F N 1.453 121.426 119.950 0.038 0.000 2.113 277 F HA 0.036 4.565 4.527 0.003 0.000 0.297 277 F C 2.629 178.459 175.800 0.050 0.000 1.103 277 F CA 1.929 59.956 58.000 0.045 0.000 1.248 277 F CB -0.177 38.844 39.000 0.035 0.000 0.999 277 F HN 0.246 nan 8.300 nan 0.000 0.475 278 E N 0.400 120.634 120.200 0.057 0.000 2.097 278 E HA -0.300 4.051 4.350 0.002 0.000 0.196 278 E C 2.203 178.751 176.600 -0.087 0.000 1.000 278 E CA 1.649 58.031 56.400 -0.030 0.000 0.804 278 E CB -0.247 29.502 29.700 0.083 0.000 0.740 278 E HN 0.423 nan 8.360 nan 0.000 0.454 279 K N 0.410 120.791 120.400 -0.032 0.000 2.002 279 K HA -0.141 4.180 4.320 0.002 0.000 0.209 279 K C 2.359 178.945 176.600 -0.023 0.000 1.048 279 K CA 1.575 57.851 56.287 -0.018 0.000 0.930 279 K CB -0.016 32.493 32.500 0.014 0.000 0.714 279 K HN -0.059 nan 8.250 nan 0.000 0.438 280 S N 1.125 116.794 115.700 -0.052 0.000 2.370 280 S HA -0.156 4.315 4.470 0.002 0.000 0.226 280 S C 1.695 176.234 174.600 -0.101 0.000 1.033 280 S CA 1.166 59.365 58.200 -0.000 0.000 1.011 280 S CB -0.280 62.895 63.200 -0.041 0.000 0.852 280 S HN 0.262 nan 8.310 nan 0.000 0.457 281 L N 2.426 123.434 121.223 -0.358 0.000 2.056 281 L HA -0.040 4.302 4.340 0.002 0.000 0.207 281 L C 1.500 178.261 176.870 -0.181 0.000 1.078 281 L CA 1.740 56.365 54.840 -0.359 0.000 0.749 281 L CB -1.154 40.578 42.059 -0.545 0.000 0.901 281 L HN 0.266 nan 8.230 nan 0.000 0.433 282 N N -1.802 116.827 118.700 -0.118 0.000 2.120 282 N HA -0.242 4.500 4.740 0.002 0.000 0.188 282 N C 1.842 177.341 175.510 -0.019 0.000 1.024 282 N CA 1.112 54.126 53.050 -0.060 0.000 0.852 282 N CB -0.329 38.136 38.487 -0.035 0.000 1.003 282 N HN 0.568 nan 8.380 nan 0.000 0.424 283 H N 0.637 119.636 119.070 -0.119 0.000 2.289 283 H HA -0.166 4.391 4.556 0.002 0.000 0.296 283 H C 2.276 177.432 175.328 -0.286 0.000 1.091 283 H CA 1.230 57.198 56.048 -0.133 0.000 1.274 283 H CB -0.018 29.725 29.762 -0.032 0.000 1.364 283 H HN 0.127 nan 8.280 nan 0.000 0.490 284 L N 1.598 122.559 121.223 -0.436 0.000 2.042 284 L HA -0.173 4.168 4.340 0.002 0.000 0.210 284 L C 2.251 178.935 176.870 -0.311 0.000 1.076 284 L CA 1.750 56.225 54.840 -0.608 0.000 0.749 284 L CB -0.549 41.213 42.059 -0.494 0.000 0.893 284 L HN 0.164 nan 8.230 nan 0.000 0.432 285 K N -0.530 119.757 120.400 -0.188 0.000 2.009 285 K HA -0.275 4.047 4.320 0.002 0.000 0.210 285 K C 2.026 178.567 176.600 -0.099 0.000 1.049 285 K CA 1.741 57.956 56.287 -0.120 0.000 0.929 285 K CB -0.302 32.148 32.500 -0.084 0.000 0.714 285 K HN 0.389 nan 8.250 nan 0.000 0.440 286 E N 1.594 121.749 120.200 -0.075 0.000 2.070 286 E HA -0.201 4.150 4.350 0.002 0.000 0.197 286 E C 1.784 178.350 176.600 -0.057 0.000 1.004 286 E CA 1.517 57.893 56.400 -0.040 0.000 0.805 286 E CB -0.399 29.311 29.700 0.016 0.000 0.744 286 E HN 0.275 nan 8.360 nan 0.000 0.451 287 L N -0.020 121.136 121.223 -0.112 0.000 2.141 287 L HA -0.077 4.264 4.340 0.002 0.000 0.209 287 L C 2.576 179.381 176.870 -0.109 0.000 1.094 287 L CA 0.883 55.647 54.840 -0.127 0.000 0.763 287 L CB -0.396 41.516 42.059 -0.245 0.000 0.908 287 L HN 0.226 nan 8.230 nan 0.000 0.437 288 I N -0.844 119.653 120.570 -0.120 0.000 2.233 288 I HA -0.221 3.950 4.170 0.002 0.000 0.243 288 I C 2.588 178.667 176.117 -0.062 0.000 1.093 288 I CA 1.066 62.312 61.300 -0.091 0.000 1.380 288 I CB -0.225 37.718 38.000 -0.095 0.000 1.067 288 I HN 0.088 nan 8.210 nan 0.000 0.413 289 V N 1.058 120.938 119.914 -0.057 0.000 2.358 289 V HA -0.213 3.908 4.120 0.002 0.000 0.246 289 V C 2.447 178.520 176.094 -0.034 0.000 1.047 289 V CA 1.730 64.005 62.300 -0.042 0.000 1.035 289 V CB -0.529 31.271 31.823 -0.038 0.000 0.658 289 V HN 0.353 nan 8.190 nan 0.000 0.452 290 R N 0.080 120.560 120.500 -0.034 0.000 2.339 290 R HA -0.006 4.335 4.340 0.002 0.000 0.199 290 R C 0.500 176.784 176.300 -0.026 0.000 1.018 290 R CA 0.633 56.717 56.100 -0.025 0.000 1.036 290 R CB -0.298 29.990 30.300 -0.020 0.000 0.899 290 R HN 0.753 nan 8.270 nan 0.000 0.473 291 E N -0.981 119.199 120.200 -0.033 0.000 2.199 291 E HA -0.229 4.123 4.350 0.002 0.000 0.208 291 E C -0.749 175.835 176.600 -0.027 0.000 1.310 291 E CA 0.387 56.768 56.400 -0.031 0.000 0.709 291 E CB -1.160 28.525 29.700 -0.025 0.000 1.127 291 E HN 0.385 nan 8.360 nan 0.000 0.354 292 A N 1.224 124.024 122.820 -0.032 0.000 2.990 292 A HA 0.151 4.472 4.320 0.002 0.000 0.282 292 A C 1.207 178.777 177.584 -0.022 0.000 1.688 292 A CA -0.081 51.942 52.037 -0.023 0.000 1.391 292 A CB -0.038 18.949 19.000 -0.022 0.000 1.112 292 A HN 0.355 nan 8.150 nan 0.000 0.588 293 E N 0.646 120.836 120.200 -0.016 0.000 2.086 293 E HA -0.247 4.105 4.350 0.002 0.000 0.200 293 E C 1.646 178.243 176.600 -0.005 0.000 1.012 293 E CA 1.763 58.155 56.400 -0.013 0.000 0.812 293 E CB 0.079 29.773 29.700 -0.010 0.000 0.743 293 E HN 0.858 nan 8.360 nan 0.000 0.453 294 E N 0.135 120.336 120.200 0.001 0.000 2.230 294 E HA -0.143 4.208 4.350 0.002 0.000 0.192 294 E C 1.790 178.401 176.600 0.018 0.000 0.987 294 E CA 0.284 56.690 56.400 0.009 0.000 0.841 294 E CB 0.280 29.987 29.700 0.010 0.000 0.783 294 E HN 0.226 nan 8.360 nan 0.000 0.481 295 E N 0.801 121.010 120.200 0.015 0.000 2.058 295 E HA -0.211 4.141 4.350 0.002 0.000 0.194 295 E C 2.150 178.762 176.600 0.020 0.000 0.997 295 E CA 0.676 57.092 56.400 0.026 0.000 0.801 295 E CB -0.296 29.413 29.700 0.014 0.000 0.746 295 E HN 0.220 nan 8.360 nan 0.000 0.450 296 L N 1.039 122.253 121.223 -0.015 0.000 2.005 296 L HA -0.103 4.238 4.340 0.002 0.000 0.207 296 L C 2.447 179.340 176.870 0.037 0.000 1.072 296 L CA 1.184 56.003 54.840 -0.034 0.000 0.744 296 L CB -0.805 41.216 42.059 -0.063 0.000 0.895 296 L HN -0.106 nan 8.230 nan 0.000 0.433 297 V N 0.081 120.011 119.914 0.026 0.000 2.282 297 V HA -0.376 3.746 4.120 0.002 0.000 0.249 297 V C 2.628 178.751 176.094 0.047 0.000 1.057 297 V CA 2.151 64.471 62.300 0.034 0.000 1.032 297 V CB -0.686 31.148 31.823 0.019 0.000 0.645 297 V HN 0.615 nan 8.190 nan 0.000 0.447 298 E N -0.918 119.313 120.200 0.051 0.000 2.085 298 E HA -0.304 4.048 4.350 0.002 0.000 0.194 298 E C 2.184 178.826 176.600 0.069 0.000 0.994 298 E CA 2.030 58.461 56.400 0.052 0.000 0.801 298 E CB -0.322 29.412 29.700 0.057 0.000 0.743 298 E HN 0.744 nan 8.360 nan 0.000 0.453 299 Y N 0.840 121.108 120.300 -0.054 0.000 2.163 299 Y HA -0.169 4.382 4.550 0.002 0.000 0.288 299 Y C 1.968 177.831 175.900 -0.061 0.000 1.136 299 Y CA 1.634 59.684 58.100 -0.084 0.000 1.147 299 Y CB -0.078 38.273 38.460 -0.183 0.000 0.987 299 Y HN 0.023 nan 8.280 nan 0.000 0.509 300 L N 0.788 122.122 121.223 0.185 0.000 2.027 300 L HA -0.230 4.112 4.340 0.002 0.000 0.206 300 L C 2.552 179.425 176.870 0.006 0.000 1.074 300 L CA 2.026 56.926 54.840 0.100 0.000 0.745 300 L CB -0.707 41.416 42.059 0.106 0.000 0.898 300 L HN 0.287 nan 8.230 nan 0.000 0.433 301 K N 0.566 120.970 120.400 0.007 0.000 2.097 301 K HA -0.260 4.061 4.320 0.002 0.000 0.206 301 K C 1.878 178.455 176.600 -0.038 0.000 1.049 301 K CA 1.875 58.156 56.287 -0.011 0.000 0.933 301 K CB -0.388 32.111 32.500 -0.001 0.000 0.717 301 K HN 0.330 nan 8.250 nan 0.000 0.442 302 E N 1.777 121.937 120.200 -0.066 0.000 2.106 302 E HA -0.185 4.166 4.350 0.002 0.000 0.192 302 E C 2.134 178.666 176.600 -0.113 0.000 0.984 302 E CA 1.417 57.763 56.400 -0.089 0.000 0.806 302 E CB -0.016 29.617 29.700 -0.111 0.000 0.750 302 E HN 0.315 nan 8.360 nan 0.000 0.458 303 V N 0.057 119.873 119.914 -0.163 0.000 2.307 303 V HA -0.237 3.885 4.120 0.002 0.000 0.245 303 V C 2.421 178.473 176.094 -0.070 0.000 1.045 303 V CA 2.241 64.457 62.300 -0.141 0.000 1.024 303 V CB -0.847 30.865 31.823 -0.184 0.000 0.651 303 V HN 0.277 nan 8.190 nan 0.000 0.449 304 K N 0.255 120.627 120.400 -0.048 0.000 2.052 304 K HA -0.240 4.081 4.320 0.002 0.000 0.215 304 K C 2.139 178.722 176.600 -0.028 0.000 1.053 304 K CA 2.903 59.173 56.287 -0.027 0.000 0.934 304 K CB -0.504 31.987 32.500 -0.015 0.000 0.717 304 K HN 0.635 nan 8.250 nan 0.000 0.450 305 I N 0.961 121.512 120.570 -0.032 0.000 2.179 305 I HA -0.299 3.872 4.170 0.002 0.000 0.242 305 I C 2.360 178.460 176.117 -0.029 0.000 1.088 305 I CA 1.190 62.474 61.300 -0.027 0.000 1.357 305 I CB -0.246 37.738 38.000 -0.027 0.000 1.051 305 I HN 0.180 nan 8.210 nan 0.000 0.409 306 K N 0.384 120.761 120.400 -0.039 0.000 2.057 306 K HA -0.111 4.210 4.320 0.002 0.000 0.206 306 K C 2.192 178.773 176.600 -0.031 0.000 1.050 306 K CA 1.076 57.341 56.287 -0.037 0.000 0.935 306 K CB -0.462 32.011 32.500 -0.046 0.000 0.715 306 K HN 0.218 nan 8.250 nan 0.000 0.439 307 R N 0.705 121.186 120.500 -0.031 0.000 2.092 307 R HA 0.092 4.433 4.340 0.002 0.000 0.231 307 R C 2.312 178.598 176.300 -0.023 0.000 1.119 307 R CA 0.899 56.983 56.100 -0.027 0.000 0.970 307 R CB -0.240 30.045 30.300 -0.025 0.000 0.864 307 R HN 0.263 nan 8.270 nan 0.000 0.440 308 M N 0.484 120.071 119.600 -0.021 0.000 2.117 308 M HA -0.176 4.306 4.480 0.002 0.000 0.262 308 M C 1.855 178.146 176.300 -0.016 0.000 1.065 308 M CA 1.691 56.980 55.300 -0.018 0.000 1.114 308 M CB -0.287 32.304 32.600 -0.015 0.000 1.361 308 M HN 0.129 nan 8.290 nan 0.000 0.408 309 E N 0.270 120.460 120.200 -0.017 0.000 2.097 309 E HA -0.100 4.252 4.350 0.002 0.000 0.196 309 E C 0.705 177.296 176.600 -0.014 0.000 1.000 309 E CA 0.961 57.352 56.400 -0.015 0.000 0.804 309 E CB 0.045 29.736 29.700 -0.015 0.000 0.740 309 E HN 0.471 nan 8.360 nan 0.000 0.454 310 I N 0.000 120.560 120.570 -0.016 0.000 2.984 310 I HA 0.000 4.171 4.170 0.002 0.000 0.288 310 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 310 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 310 I HN 0.000 nan 8.210 nan 0.000 0.494