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 1m5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.329 176.300 0.049 0.000 1.140 1 M CA 0.000 55.316 55.300 0.028 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 K N 4.958 125.405 120.400 0.077 0.000 2.426 2 K HA 0.861 5.178 4.320 -0.006 0.000 0.254 2 K C -1.863 174.904 176.600 0.278 0.000 0.936 2 K CA -0.254 56.115 56.287 0.136 0.000 0.801 2 K CB 1.280 33.793 32.500 0.021 0.000 1.139 2 K HN 0.789 nan 8.250 nan 0.000 0.424 3 I N 2.857 123.607 120.570 0.301 0.000 2.493 3 I HA 0.627 4.794 4.170 -0.006 0.000 0.298 3 I C -0.489 175.745 176.117 0.195 0.000 0.998 3 I CA -1.193 60.256 61.300 0.247 0.000 1.137 3 I CB 2.150 40.224 38.000 0.123 0.000 1.310 3 I HN 0.708 nan 8.210 nan 0.000 0.445 4 A N 7.057 129.843 122.820 -0.056 0.000 2.342 4 A HA 0.814 5.130 4.320 -0.006 0.000 0.323 4 A C -1.020 176.490 177.584 -0.123 0.000 1.125 4 A CA -0.508 51.309 52.037 -0.368 0.000 0.785 4 A CB 1.352 19.784 19.000 -0.946 0.000 1.221 4 A HN 0.739 nan 8.150 nan 0.000 0.463 5 I N 3.681 124.207 120.570 -0.072 0.000 2.545 5 I HA 0.750 4.916 4.170 -0.006 0.000 0.292 5 I C -1.021 175.076 176.117 -0.034 0.000 1.040 5 I CA -1.186 60.112 61.300 -0.003 0.000 1.068 5 I CB 1.410 39.442 38.000 0.052 0.000 1.251 5 I HN 0.770 nan 8.210 nan 0.000 0.424 6 I N 4.328 124.912 120.570 0.024 0.000 3.074 6 I HA 0.541 4.708 4.170 -0.006 0.000 0.310 6 I C -1.678 174.485 176.117 0.076 0.000 1.153 6 I CA -0.861 60.462 61.300 0.038 0.000 0.993 6 I CB 2.184 40.290 38.000 0.177 0.000 1.237 6 I HN 0.488 nan 8.210 nan 0.000 0.443 7 N N 3.986 122.734 118.700 0.080 0.000 2.419 7 N HA 0.290 5.027 4.740 -0.006 0.000 0.277 7 N C 0.174 175.781 175.510 0.161 0.000 1.006 7 N CA -0.522 52.584 53.050 0.094 0.000 0.923 7 N CB 2.110 40.631 38.487 0.057 0.000 1.140 7 N HN 0.994 nan 8.380 nan 0.000 0.488 8 M N 2.597 122.305 119.600 0.181 0.000 2.279 8 M HA 0.018 4.495 4.480 -0.006 0.000 0.264 8 M C 0.875 177.278 176.300 0.171 0.000 1.062 8 M CA 1.619 57.049 55.300 0.217 0.000 1.099 8 M CB 0.165 32.951 32.600 0.310 0.000 1.394 8 M HN 0.669 nan 8.290 nan 0.000 0.426 9 G N -0.319 108.570 108.800 0.149 0.000 4.385 9 G HA2 0.228 4.185 3.960 -0.006 0.000 0.283 9 G HA3 0.228 4.185 3.960 -0.006 0.000 0.283 9 G C -1.166 173.808 174.900 0.123 0.000 1.020 9 G CA -0.503 44.671 45.100 0.123 0.000 0.790 9 G HN 0.389 nan 8.290 nan 0.000 0.420 10 N N 0.326 119.094 118.700 0.112 0.000 2.260 10 N HA 0.316 5.053 4.740 -0.006 0.000 0.293 10 N C -1.034 174.510 175.510 0.057 0.000 1.058 10 N CA -0.816 52.284 53.050 0.083 0.000 0.824 10 N CB 1.475 40.005 38.487 0.072 0.000 1.551 10 N HN 0.029 nan 8.380 nan 0.000 0.475 11 N N 0.365 119.086 118.700 0.035 0.000 2.479 11 N HA 0.193 4.930 4.740 -0.006 0.000 0.257 11 N C -1.313 174.172 175.510 -0.041 0.000 1.232 11 N CA 0.056 53.108 53.050 0.002 0.000 0.920 11 N CB 0.604 39.089 38.487 -0.004 0.000 1.105 11 N HN 0.240 nan 8.380 nan 0.000 0.444 12 V N 4.931 124.792 119.914 -0.088 0.000 2.444 12 V HA 0.402 4.519 4.120 -0.006 0.000 0.294 12 V C 0.716 176.727 176.094 -0.137 0.000 1.022 12 V CA -0.332 61.886 62.300 -0.137 0.000 0.850 12 V CB 0.956 32.669 31.823 -0.184 0.000 0.992 12 V HN 0.710 nan 8.190 nan 0.000 0.426 13 I N 2.938 123.430 120.570 -0.129 0.000 3.859 13 I HA 0.247 4.414 4.170 -0.006 0.000 0.266 13 I C 0.578 176.657 176.117 -0.063 0.000 1.132 13 I CA 0.136 61.389 61.300 -0.078 0.000 1.361 13 I CB 0.918 38.890 38.000 -0.047 0.000 1.690 13 I HN 0.762 nan 8.210 nan 0.000 0.424 14 N N -0.132 118.490 118.700 -0.129 0.000 3.621 14 N HA 0.270 5.007 4.740 -0.006 0.000 0.345 14 N C -0.518 174.774 175.510 -0.363 0.000 1.646 14 N CA -0.571 52.382 53.050 -0.163 0.000 0.731 14 N CB 0.169 38.703 38.487 0.078 0.000 2.435 14 N HN -0.134 nan 8.380 nan 0.000 0.613 15 F N -0.720 119.221 119.950 -0.015 0.000 2.660 15 F HA 0.466 4.990 4.527 -0.006 0.000 0.302 15 F C 1.351 177.174 175.800 0.039 0.000 1.103 15 F CA -0.311 57.687 58.000 -0.004 0.000 1.340 15 F CB 0.210 39.202 39.000 -0.012 0.000 1.048 15 F HN 0.254 nan 8.300 nan 0.000 0.551 16 K N 0.225 120.708 120.400 0.139 0.000 2.288 16 K HA 0.001 4.318 4.320 -0.006 0.000 0.201 16 K C 0.924 177.582 176.600 0.097 0.000 1.048 16 K CA 0.696 57.051 56.287 0.114 0.000 0.956 16 K CB -0.253 32.294 32.500 0.077 0.000 0.746 16 K HN 0.279 nan 8.250 nan 0.000 0.461 17 T N -3.874 110.722 114.554 0.070 0.000 2.908 17 T HA 0.320 4.667 4.350 -0.006 0.000 0.290 17 T C 1.116 175.868 174.700 0.088 0.000 1.034 17 T CA -0.943 61.199 62.100 0.070 0.000 1.010 17 T CB 1.801 70.691 68.868 0.037 0.000 1.068 17 T HN -0.236 nan 8.240 nan 0.000 0.481 18 V N 2.356 122.338 119.914 0.112 0.000 2.358 18 V HA 0.010 4.126 4.120 -0.006 0.000 0.246 18 V C -0.706 175.458 176.094 0.118 0.000 1.047 18 V CA 1.254 63.638 62.300 0.139 0.000 1.035 18 V CB -1.480 30.429 31.823 0.142 0.000 0.658 18 V HN 0.724 nan 8.190 nan 0.000 0.452 19 P HA -0.123 nan 4.420 nan 0.000 0.217 19 P C 2.117 179.428 177.300 0.018 0.000 1.150 19 P CA 1.833 64.978 63.100 0.074 0.000 0.832 19 P CB -0.042 31.704 31.700 0.077 0.000 0.787 20 S N -1.172 114.512 115.700 -0.027 0.000 2.368 20 S HA -0.123 4.344 4.470 -0.006 0.000 0.224 20 S C 2.093 176.554 174.600 -0.231 0.000 1.029 20 S CA 1.789 59.911 58.200 -0.130 0.000 0.988 20 S CB -1.040 62.071 63.200 -0.148 0.000 0.838 20 S HN 0.005 nan 8.310 nan 0.000 0.462 21 S N 1.068 116.675 115.700 -0.157 0.000 2.359 21 S HA -0.165 4.301 4.470 -0.006 0.000 0.224 21 S C 1.867 176.504 174.600 0.062 0.000 1.035 21 S CA 1.672 59.789 58.200 -0.139 0.000 1.018 21 S CB -0.600 62.753 63.200 0.256 0.000 0.876 21 S HN 0.775 nan 8.310 nan 0.000 0.448 22 E N 0.687 120.981 120.200 0.157 0.000 2.085 22 E HA -0.163 4.183 4.350 -0.006 0.000 0.194 22 E C 1.837 178.428 176.600 -0.014 0.000 0.994 22 E CA 1.711 58.217 56.400 0.176 0.000 0.801 22 E CB -0.253 29.579 29.700 0.219 0.000 0.743 22 E HN 0.448 nan 8.360 nan 0.000 0.453 23 T N 0.897 115.420 114.554 -0.052 0.000 2.746 23 T HA -0.118 4.229 4.350 -0.006 0.000 0.267 23 T C 1.874 176.488 174.700 -0.142 0.000 1.039 23 T CA 1.448 63.494 62.100 -0.089 0.000 1.142 23 T CB -0.196 68.610 68.868 -0.103 0.000 0.866 23 T HN 0.198 nan 8.240 nan 0.000 0.444 24 I N -0.427 119.972 120.570 -0.286 0.000 2.252 24 I HA -0.137 4.030 4.170 -0.006 0.000 0.245 24 I C 2.177 178.187 176.117 -0.177 0.000 1.102 24 I CA 1.342 62.401 61.300 -0.402 0.000 1.385 24 I CB -0.375 37.038 38.000 -0.977 0.000 1.064 24 I HN 0.176 nan 8.210 nan 0.000 0.414 25 Y N 0.893 121.095 120.300 -0.163 0.000 2.224 25 Y HA -0.192 4.354 4.550 -0.006 0.000 0.289 25 Y C 2.377 178.075 175.900 -0.337 0.000 1.146 25 Y CA 1.359 59.350 58.100 -0.181 0.000 1.182 25 Y CB -0.471 37.825 38.460 -0.272 0.000 0.983 25 Y HN 0.080 nan 8.280 nan 0.000 0.524 26 L N -1.796 119.278 121.223 -0.249 0.000 2.056 26 L HA -0.215 4.122 4.340 -0.006 0.000 0.207 26 L C 2.316 179.142 176.870 -0.074 0.000 1.078 26 L CA 1.271 55.974 54.840 -0.229 0.000 0.749 26 L CB -0.679 41.278 42.059 -0.170 0.000 0.901 26 L HN 0.225 nan 8.230 nan 0.000 0.433 27 F N 0.814 120.678 119.950 -0.143 0.000 2.102 27 F HA -0.235 4.289 4.527 -0.006 0.000 0.298 27 F C 2.542 178.312 175.800 -0.051 0.000 1.105 27 F CA 1.629 59.575 58.000 -0.091 0.000 1.239 27 F CB -0.203 38.732 39.000 -0.108 0.000 0.991 27 F HN -0.182 nan 8.300 nan 0.000 0.474 28 K N 0.666 120.940 120.400 -0.211 0.000 2.026 28 K HA -0.119 4.198 4.320 -0.006 0.000 0.208 28 K C 2.364 178.862 176.600 -0.171 0.000 1.048 28 K CA 1.435 57.565 56.287 -0.262 0.000 0.929 28 K CB -1.056 31.448 32.500 0.007 0.000 0.713 28 K HN 0.344 nan 8.250 nan 0.000 0.439 29 V N 1.326 121.202 119.914 -0.063 0.000 2.515 29 V HA -0.180 3.936 4.120 -0.006 0.000 0.250 29 V C 2.205 178.257 176.094 -0.070 0.000 1.058 29 V CA 1.239 63.542 62.300 0.005 0.000 1.064 29 V CB -0.132 31.771 31.823 0.133 0.000 0.675 29 V HN 0.235 nan 8.190 nan 0.000 0.461 30 I N -0.526 119.945 120.570 -0.165 0.000 2.315 30 I HA -0.172 3.994 4.170 -0.006 0.000 0.248 30 I C 2.543 178.578 176.117 -0.137 0.000 1.117 30 I CA 1.581 62.786 61.300 -0.159 0.000 1.404 30 I CB -0.394 37.532 38.000 -0.122 0.000 1.071 30 I HN 0.257 nan 8.210 nan 0.000 0.419 31 S N 0.399 115.952 115.700 -0.245 0.000 2.368 31 S HA -0.192 4.274 4.470 -0.006 0.000 0.225 31 S C 1.734 176.257 174.600 -0.129 0.000 1.030 31 S CA 1.239 59.293 58.200 -0.243 0.000 0.999 31 S CB -0.298 62.628 63.200 -0.457 0.000 0.844 31 S HN 0.470 nan 8.310 nan 0.000 0.459 32 E N 0.504 120.643 120.200 -0.102 0.000 2.472 32 E HA 0.032 4.379 4.350 -0.006 0.000 0.200 32 E C 1.416 178.008 176.600 -0.013 0.000 1.046 32 E CA 0.501 56.878 56.400 -0.038 0.000 0.871 32 E CB -0.175 29.522 29.700 -0.006 0.000 0.806 32 E HN 0.519 nan 8.360 nan 0.000 0.533 33 M N -0.858 118.730 119.600 -0.020 0.000 2.561 33 M HA 0.082 4.559 4.480 -0.006 0.000 0.238 33 M C 1.005 177.299 176.300 -0.010 0.000 1.131 33 M CA 0.513 55.811 55.300 -0.003 0.000 1.046 33 M CB 0.755 33.355 32.600 -0.001 0.000 1.532 33 M HN 0.248 nan 8.290 nan 0.000 0.497 34 G N 1.418 110.206 108.800 -0.021 0.000 2.130 34 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.216 34 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.216 34 G C -0.215 174.677 174.900 -0.013 0.000 0.999 34 G CA -0.397 44.693 45.100 -0.016 0.000 0.686 34 G HN 0.372 nan 8.290 nan 0.000 0.515 35 L N -0.040 121.171 121.223 -0.019 0.000 2.334 35 L HA 0.436 4.773 4.340 -0.006 0.000 0.275 35 L C 0.681 177.553 176.870 0.003 0.000 1.036 35 L CA -0.868 53.970 54.840 -0.004 0.000 0.807 35 L CB 1.667 43.729 42.059 0.004 0.000 1.231 35 L HN 0.244 nan 8.230 nan 0.000 0.438 36 N N 1.714 120.434 118.700 0.035 0.000 2.439 36 N HA 0.335 5.071 4.740 -0.006 0.000 0.243 36 N C -1.286 174.297 175.510 0.121 0.000 1.088 36 N CA -0.264 52.827 53.050 0.067 0.000 0.940 36 N CB 1.012 39.539 38.487 0.068 0.000 1.180 36 N HN 0.316 nan 8.380 nan 0.000 0.505 37 V N 3.013 123.011 119.914 0.139 0.000 2.735 37 V HA 0.476 4.592 4.120 -0.006 0.000 0.310 37 V C -1.355 174.960 176.094 0.368 0.000 1.061 37 V CA -0.656 61.775 62.300 0.219 0.000 0.913 37 V CB 2.109 34.025 31.823 0.155 0.000 1.005 37 V HN 0.583 nan 8.190 nan 0.000 0.428 38 D N 4.797 125.372 120.400 0.292 0.000 2.457 38 D HA 0.544 5.181 4.640 -0.006 0.000 0.240 38 D C -0.554 175.742 176.300 -0.007 0.000 1.041 38 D CA -0.042 54.068 54.000 0.184 0.000 0.861 38 D CB 2.496 43.397 40.800 0.168 0.000 1.394 38 D HN 0.499 nan 8.370 nan 0.000 0.473 39 I N 1.972 122.414 120.570 -0.214 0.000 2.359 39 I HA 0.269 4.435 4.170 -0.006 0.000 0.294 39 I C -0.266 175.651 176.117 -0.333 0.000 0.987 39 I CA -0.714 60.412 61.300 -0.290 0.000 1.225 39 I CB 1.179 38.911 38.000 -0.448 0.000 1.366 39 I HN 0.054 nan 8.210 nan 0.000 0.466 40 I N 5.098 125.428 120.570 -0.401 0.000 2.378 40 I HA 0.453 4.620 4.170 -0.006 0.000 0.291 40 I C 0.125 175.640 176.117 -1.003 0.000 0.992 40 I CA -0.018 60.886 61.300 -0.661 0.000 1.154 40 I CB 1.146 38.693 38.000 -0.755 0.000 1.315 40 I HN 0.533 nan 8.210 nan 0.000 0.448 41 S N 4.184 119.222 115.700 -1.104 0.000 2.903 41 S HA 0.607 5.074 4.470 -0.006 0.000 0.314 41 S C 1.067 175.104 174.600 -0.938 0.000 1.177 41 S CA -0.587 56.996 58.200 -1.029 0.000 0.859 41 S CB 1.075 64.010 63.200 -0.441 0.000 1.265 41 S HN 0.544 nan 8.310 nan 0.000 0.584 42 L N 0.605 121.641 121.223 -0.312 0.000 2.079 42 L HA 0.060 4.397 4.340 -0.006 0.000 0.210 42 L C 0.608 177.428 176.870 -0.082 0.000 1.081 42 L CA 1.345 56.164 54.840 -0.034 0.000 0.752 42 L CB -0.306 41.783 42.059 0.051 0.000 0.896 42 L HN 0.414 nan 8.230 nan 0.000 0.433 43 K N -0.920 119.398 120.400 -0.137 0.000 2.444 43 K HA 0.271 4.588 4.320 -0.006 0.000 0.252 43 K C -0.850 175.667 176.600 -0.138 0.000 0.993 43 K CA -0.969 55.256 56.287 -0.104 0.000 0.847 43 K CB 1.691 34.153 32.500 -0.063 0.000 1.340 43 K HN -0.229 nan 8.250 nan 0.000 0.446 44 N N -0.245 118.394 118.700 -0.102 0.000 2.518 44 N HA 0.392 5.128 4.740 -0.006 0.000 0.266 44 N C -0.585 174.866 175.510 -0.098 0.000 1.196 44 N CA 0.618 53.607 53.050 -0.102 0.000 0.947 44 N CB 0.990 39.437 38.487 -0.067 0.000 1.098 44 N HN 0.685 nan 8.380 nan 0.000 0.450 45 G N 0.080 108.812 108.800 -0.112 0.000 2.619 45 G HA2 0.188 4.145 3.960 -0.006 0.000 0.305 45 G HA3 0.188 4.145 3.960 -0.006 0.000 0.305 45 G C 0.407 175.221 174.900 -0.143 0.000 1.330 45 G CA -0.430 44.605 45.100 -0.109 0.000 0.789 45 G HN 0.375 nan 8.290 nan 0.000 0.487 46 V N -0.459 119.346 119.914 -0.181 0.000 2.282 46 V HA -0.163 3.954 4.120 -0.006 0.000 0.249 46 V C 2.032 177.876 176.094 -0.417 0.000 1.057 46 V CA 1.974 64.083 62.300 -0.318 0.000 1.032 46 V CB -0.675 30.880 31.823 -0.447 0.000 0.645 46 V HN 0.590 nan 8.190 nan 0.000 0.447 47 Y N -0.016 120.164 120.300 -0.200 0.000 2.449 47 Y HA 0.230 4.777 4.550 -0.006 0.000 0.254 47 Y C 1.176 176.800 175.900 -0.461 0.000 1.140 47 Y CA 0.227 58.110 58.100 -0.362 0.000 1.272 47 Y CB 0.106 38.319 38.460 -0.411 0.000 1.114 47 Y HN 0.405 nan 8.280 nan 0.000 0.525 48 T N -2.344 112.091 114.554 -0.197 0.000 2.916 48 T HA 0.625 4.971 4.350 -0.006 0.000 0.292 48 T C -0.725 173.855 174.700 -0.200 0.000 1.055 48 T CA -1.080 60.873 62.100 -0.245 0.000 1.009 48 T CB 2.846 71.557 68.868 -0.262 0.000 1.118 48 T HN -0.127 nan 8.240 nan 0.000 0.497 49 K N 0.667 120.934 120.400 -0.220 0.000 2.221 49 K HA 0.650 4.967 4.320 -0.006 0.000 0.243 49 K C -0.248 176.197 176.600 -0.258 0.000 0.968 49 K CA -0.893 55.297 56.287 -0.162 0.000 0.846 49 K CB 1.999 34.451 32.500 -0.080 0.000 1.141 49 K HN 0.661 nan 8.250 nan 0.000 0.434 50 S N 0.650 116.241 115.700 -0.183 0.000 2.562 50 S HA 0.176 4.643 4.470 -0.006 0.000 0.275 50 S C 0.858 175.348 174.600 -0.183 0.000 1.281 50 S CA -0.513 57.560 58.200 -0.212 0.000 1.045 50 S CB 0.219 63.372 63.200 -0.078 0.000 0.962 50 S HN 0.476 nan 8.310 nan 0.000 0.503 51 F N 2.052 121.889 119.950 -0.188 0.000 2.161 51 F HA -0.070 4.454 4.527 -0.006 0.000 0.300 51 F C 2.037 177.837 175.800 0.000 0.000 1.089 51 F CA 1.297 59.139 58.000 -0.264 0.000 1.282 51 F CB -0.313 38.542 39.000 -0.241 0.000 1.010 51 F HN 0.550 nan 8.300 nan 0.000 0.485 52 D N -0.341 120.187 120.400 0.213 0.000 2.363 52 D HA -0.058 4.579 4.640 -0.006 0.000 0.226 52 D C 1.279 177.659 176.300 0.133 0.000 1.020 52 D CA 0.633 54.735 54.000 0.170 0.000 0.892 52 D CB -0.233 40.642 40.800 0.125 0.000 0.900 52 D HN 0.480 nan 8.370 nan 0.000 0.531 53 E N -0.028 120.242 120.200 0.116 0.000 2.562 53 E HA 0.106 4.452 4.350 -0.006 0.000 0.214 53 E C 0.397 177.076 176.600 0.131 0.000 0.979 53 E CA -0.075 56.383 56.400 0.097 0.000 1.002 53 E CB 1.521 31.251 29.700 0.051 0.000 1.048 53 E HN 0.077 nan 8.360 nan 0.000 0.488 54 V N -2.007 118.032 119.914 0.208 0.000 3.074 54 V HA 0.495 4.612 4.120 -0.006 0.000 0.314 54 V C -0.950 175.357 176.094 0.354 0.000 1.117 54 V CA -1.182 61.286 62.300 0.281 0.000 1.014 54 V CB 2.371 34.428 31.823 0.390 0.000 1.057 54 V HN -0.158 nan 8.190 nan 0.000 0.438 55 D N 1.528 122.106 120.400 0.297 0.000 2.373 55 D HA 0.262 4.898 4.640 -0.006 0.000 0.227 55 D C 0.755 177.240 176.300 0.308 0.000 1.091 55 D CA -0.072 54.071 54.000 0.238 0.000 0.840 55 D CB 1.933 42.805 40.800 0.120 0.000 1.060 55 D HN 0.522 nan 8.370 nan 0.000 0.502 56 V N 4.896 124.936 119.914 0.210 0.000 2.546 56 V HA -0.194 3.922 4.120 -0.006 0.000 0.254 56 V C 1.255 177.531 176.094 0.304 0.000 1.076 56 V CA 1.557 63.871 62.300 0.023 0.000 1.087 56 V CB -0.332 30.963 31.823 -0.880 0.000 0.674 56 V HN 0.530 nan 8.190 nan 0.000 0.470 57 N N 0.255 119.080 118.700 0.209 0.000 2.370 57 N HA -0.000 4.736 4.740 -0.006 0.000 0.198 57 N C 0.614 176.193 175.510 0.115 0.000 1.156 57 N CA 0.525 53.687 53.050 0.187 0.000 0.839 57 N CB 0.102 38.620 38.487 0.052 0.000 0.989 57 N HN 0.568 nan 8.380 nan 0.000 0.468 58 D N -0.527 119.908 120.400 0.058 0.000 2.339 58 D HA 0.020 4.657 4.640 -0.006 0.000 0.217 58 D C -0.289 175.830 176.300 -0.302 0.000 1.050 58 D CA 0.272 54.179 54.000 -0.154 0.000 0.856 58 D CB 0.293 40.931 40.800 -0.271 0.000 0.922 58 D HN 0.207 nan 8.370 nan 0.000 0.518 59 Y N 0.939 121.335 120.300 0.161 0.000 2.342 59 Y HA 0.182 4.729 4.550 -0.005 0.000 0.334 59 Y C 1.418 177.451 175.900 0.223 0.000 1.067 59 Y CA -0.791 57.406 58.100 0.160 0.000 1.128 59 Y CB 1.378 39.911 38.460 0.122 0.000 1.200 59 Y HN -0.241 nan 8.280 nan 0.000 0.464 60 D N 1.853 122.420 120.400 0.277 0.000 2.277 60 D HA -0.017 4.619 4.640 -0.006 0.000 0.208 60 D C 0.253 176.732 176.300 0.298 0.000 0.962 60 D CA 1.154 55.288 54.000 0.224 0.000 0.865 60 D CB 0.465 41.338 40.800 0.122 0.000 0.939 60 D HN 0.378 nan 8.370 nan 0.000 0.510 61 R N 0.493 121.169 120.500 0.294 0.000 2.604 61 R HA 0.409 4.746 4.340 -0.006 0.000 0.281 61 R C -1.237 175.142 176.300 0.132 0.000 1.020 61 R CA -0.848 55.410 56.100 0.263 0.000 0.899 61 R CB 2.159 32.498 30.300 0.066 0.000 1.205 61 R HN -0.039 nan 8.270 nan 0.000 0.450 62 L N 4.206 125.463 121.223 0.057 0.000 2.316 62 L HA 0.555 4.892 4.340 -0.006 0.000 0.280 62 L C -0.921 175.991 176.870 0.069 0.000 1.006 62 L CA -0.309 54.420 54.840 -0.186 0.000 0.836 62 L CB 0.998 42.575 42.059 -0.804 0.000 1.221 62 L HN 0.566 nan 8.230 nan 0.000 0.418 63 I N 5.530 126.143 120.570 0.071 0.000 2.359 63 I HA 0.486 4.653 4.170 -0.006 0.000 0.294 63 I C -0.700 175.481 176.117 0.106 0.000 0.987 63 I CA -0.884 60.494 61.300 0.131 0.000 1.225 63 I CB 1.832 39.901 38.000 0.114 0.000 1.366 63 I HN 0.247 nan 8.210 nan 0.000 0.466 64 V N 6.925 126.913 119.914 0.124 0.000 2.443 64 V HA 0.262 4.378 4.120 -0.006 0.000 0.293 64 V C 0.033 176.123 176.094 -0.007 0.000 1.021 64 V CA -0.761 61.608 62.300 0.115 0.000 0.848 64 V CB 1.890 33.852 31.823 0.231 0.000 0.998 64 V HN 0.390 nan 8.190 nan 0.000 0.424 65 V N 6.128 126.049 119.914 0.011 0.000 2.508 65 V HA 0.130 4.246 4.120 -0.006 0.000 0.281 65 V C 0.909 176.949 176.094 -0.089 0.000 1.041 65 V CA -0.395 61.888 62.300 -0.029 0.000 1.016 65 V CB 0.711 32.558 31.823 0.040 0.000 0.984 65 V HN 1.087 nan 8.190 nan 0.000 0.478 66 N N 3.718 122.274 118.700 -0.240 0.000 2.344 66 N HA 0.247 4.984 4.740 -0.006 0.000 0.236 66 N C -0.170 175.441 175.510 0.169 0.000 1.279 66 N CA -0.015 52.964 53.050 -0.118 0.000 0.882 66 N CB 0.600 39.134 38.487 0.079 0.000 1.110 66 N HN 0.771 nan 8.380 nan 0.000 0.436 67 S N -0.475 115.401 115.700 0.292 0.000 2.611 67 S HA 0.396 4.862 4.470 -0.006 0.000 0.268 67 S C -0.678 174.040 174.600 0.197 0.000 1.156 67 S CA -0.813 57.517 58.200 0.217 0.000 0.817 67 S CB 0.894 64.198 63.200 0.174 0.000 1.122 67 S HN 0.865 nan 8.310 nan 0.000 0.466 68 S N 0.458 116.226 115.700 0.114 0.000 2.713 68 S HA 0.751 5.218 4.470 -0.006 0.000 0.277 68 S C -0.262 174.303 174.600 -0.059 0.000 1.168 68 S CA -0.938 57.280 58.200 0.030 0.000 0.994 68 S CB 0.181 63.381 63.200 -0.000 0.000 1.054 68 S HN 0.766 nan 8.310 nan 0.000 0.555 69 I N 2.055 122.526 120.570 -0.167 0.000 2.502 69 I HA 0.345 4.512 4.170 -0.006 0.000 0.276 69 I C -0.642 175.191 176.117 -0.474 0.000 1.057 69 I CA -0.326 60.775 61.300 -0.332 0.000 1.163 69 I CB 0.713 38.541 38.000 -0.287 0.000 1.288 69 I HN 0.553 nan 8.210 nan 0.000 0.479 70 N N 6.096 124.463 118.700 -0.555 0.000 2.531 70 N HA 0.330 5.067 4.740 -0.006 0.000 0.268 70 N C -1.115 173.997 175.510 -0.662 0.000 1.023 70 N CA -0.495 52.170 53.050 -0.642 0.000 0.896 70 N CB 0.864 38.881 38.487 -0.783 0.000 1.233 70 N HN 0.144 nan 8.380 nan 0.000 0.512 71 F N 4.307 124.169 119.950 -0.146 0.000 2.605 71 F HA 0.353 4.877 4.527 -0.006 0.000 0.352 71 F C 0.206 176.020 175.800 0.024 0.000 1.236 71 F CA -0.718 57.305 58.000 0.038 0.000 1.267 71 F CB -0.751 38.379 39.000 0.216 0.000 1.632 71 F HN 0.293 nan 8.300 nan 0.000 0.639 72 F N 1.048 121.102 119.950 0.173 0.000 2.635 72 F HA 0.218 4.741 4.527 -0.006 0.000 0.379 72 F C 1.624 177.501 175.800 0.129 0.000 1.094 72 F CA 0.866 58.938 58.000 0.120 0.000 1.300 72 F CB -0.037 39.009 39.000 0.076 0.000 1.035 72 F HN 0.679 nan 8.300 nan 0.000 0.581 73 G N 1.623 110.586 108.800 0.272 0.000 2.175 73 G HA2 -0.070 3.886 3.960 -0.006 0.000 0.265 73 G HA3 -0.070 3.886 3.960 -0.006 0.000 0.265 73 G C 1.167 176.179 174.900 0.186 0.000 0.979 73 G CA 0.573 45.788 45.100 0.192 0.000 0.663 73 G HN 1.988 nan 8.290 nan 0.000 0.533 74 G N -1.383 107.555 108.800 0.231 0.000 2.189 74 G HA2 -0.300 3.657 3.960 -0.006 0.000 0.267 74 G HA3 -0.300 3.657 3.960 -0.006 0.000 0.267 74 G C 0.378 175.498 174.900 0.366 0.000 0.975 74 G CA 1.473 46.742 45.100 0.282 0.000 0.644 74 G HN 1.021 nan 8.290 nan 0.000 0.537 75 K N 0.634 121.168 120.400 0.224 0.000 2.095 75 K HA 0.512 4.829 4.320 -0.006 0.000 0.252 75 K C -2.455 174.026 176.600 -0.199 0.000 0.977 75 K CA -2.185 54.081 56.287 -0.035 0.000 0.900 75 K CB 1.013 33.495 32.500 -0.030 0.000 1.060 75 K HN -0.051 nan 8.250 nan 0.000 0.449 76 P HA -0.090 nan 4.420 nan 0.000 0.266 76 P C -0.918 176.340 177.300 -0.070 0.000 1.193 76 P CA 0.152 62.740 63.100 -0.854 0.000 0.770 76 P CB 0.371 31.473 31.700 -0.996 0.000 0.836 77 N N 3.470 122.329 118.700 0.265 0.000 2.626 77 N HA 0.094 4.831 4.740 -0.006 0.000 0.242 77 N C 0.849 176.470 175.510 0.185 0.000 1.005 77 N CA -0.248 52.968 53.050 0.277 0.000 0.905 77 N CB 0.243 38.922 38.487 0.320 0.000 1.128 77 N HN 0.197 nan 8.380 nan 0.000 0.512 78 L N 2.439 123.729 121.223 0.112 0.000 2.079 78 L HA -0.161 4.176 4.340 -0.006 0.000 0.210 78 L C 2.093 179.035 176.870 0.120 0.000 1.081 78 L CA 1.764 56.668 54.840 0.107 0.000 0.752 78 L CB -1.242 40.869 42.059 0.087 0.000 0.896 78 L HN 0.612 nan 8.230 nan 0.000 0.433 79 A N -0.072 122.824 122.820 0.127 0.000 1.865 79 A HA -0.264 4.053 4.320 -0.006 0.000 0.217 79 A C 2.228 179.883 177.584 0.118 0.000 1.191 79 A CA 2.025 54.148 52.037 0.143 0.000 0.623 79 A CB -0.684 18.393 19.000 0.128 0.000 0.826 79 A HN 0.345 nan 8.150 nan 0.000 0.444 80 I N -0.304 120.327 120.570 0.102 0.000 2.252 80 I HA -0.156 4.011 4.170 -0.006 0.000 0.245 80 I C 2.169 178.329 176.117 0.071 0.000 1.102 80 I CA 1.194 62.539 61.300 0.075 0.000 1.385 80 I CB -0.265 37.735 38.000 0.001 0.000 1.064 80 I HN 0.330 nan 8.210 nan 0.000 0.414 81 L N -0.486 120.793 121.223 0.093 0.000 2.056 81 L HA -0.178 4.159 4.340 -0.006 0.000 0.207 81 L C 2.499 179.368 176.870 -0.001 0.000 1.078 81 L CA 1.488 56.348 54.840 0.033 0.000 0.749 81 L CB -0.767 41.272 42.059 -0.032 0.000 0.901 81 L HN 0.141 nan 8.230 nan 0.000 0.433 82 S N -0.195 115.480 115.700 -0.041 0.000 2.387 82 S HA -0.087 4.379 4.470 -0.006 0.000 0.226 82 S C 2.195 176.428 174.600 -0.611 0.000 1.026 82 S CA 1.020 59.075 58.200 -0.241 0.000 0.972 82 S CB -0.223 62.873 63.200 -0.173 0.000 0.814 82 S HN 0.472 nan 8.310 nan 0.000 0.477 83 A N 1.692 124.243 122.820 -0.448 0.000 1.877 83 A HA -0.138 4.179 4.320 -0.006 0.000 0.216 83 A C 2.127 179.678 177.584 -0.054 0.000 1.186 83 A CA 1.174 53.011 52.037 -0.332 0.000 0.620 83 A CB -0.571 18.449 19.000 0.033 0.000 0.822 83 A HN 0.476 nan 8.150 nan 0.000 0.443 84 Q N -0.694 119.120 119.800 0.024 0.000 2.167 84 Q HA -0.171 4.166 4.340 -0.006 0.000 0.202 84 Q C 2.108 178.155 176.000 0.078 0.000 0.970 84 Q CA 1.512 57.376 55.803 0.102 0.000 0.855 84 Q CB -0.186 28.626 28.738 0.122 0.000 0.911 84 Q HN 0.765 nan 8.270 nan 0.000 0.438 85 K N 0.354 120.776 120.400 0.035 0.000 2.097 85 K HA -0.166 4.151 4.320 -0.006 0.000 0.206 85 K C 1.837 178.487 176.600 0.083 0.000 1.049 85 K CA 0.921 57.242 56.287 0.058 0.000 0.933 85 K CB -0.136 32.401 32.500 0.062 0.000 0.717 85 K HN 0.040 nan 8.250 nan 0.000 0.442 86 F N 1.339 121.198 119.950 -0.151 0.000 2.146 86 F HA -0.080 4.444 4.527 -0.006 0.000 0.298 86 F C 1.956 177.767 175.800 0.018 0.000 1.096 86 F CA 1.524 59.471 58.000 -0.088 0.000 1.275 86 F CB -0.119 38.742 39.000 -0.232 0.000 1.008 86 F HN -0.019 nan 8.300 nan 0.000 0.480 87 M N -0.310 119.355 119.600 0.109 0.000 2.175 87 M HA -0.143 4.333 4.480 -0.006 0.000 0.264 87 M C 2.368 178.703 176.300 0.057 0.000 1.063 87 M CA 1.567 56.905 55.300 0.064 0.000 1.119 87 M CB -0.688 31.993 32.600 0.135 0.000 1.377 87 M HN 0.228 nan 8.290 nan 0.000 0.415 88 A N 0.511 123.365 122.820 0.057 0.000 2.019 88 A HA -0.149 4.168 4.320 -0.006 0.000 0.219 88 A C 2.039 179.632 177.584 0.014 0.000 1.164 88 A CA 1.521 53.582 52.037 0.040 0.000 0.644 88 A CB -0.444 18.577 19.000 0.034 0.000 0.805 88 A HN 0.463 nan 8.150 nan 0.000 0.449 89 K N -2.044 118.355 120.400 -0.001 0.000 2.400 89 K HA 0.058 4.375 4.320 -0.006 0.000 0.194 89 K C -0.121 176.478 176.600 -0.001 0.000 1.033 89 K CA -0.211 56.067 56.287 -0.015 0.000 1.021 89 K CB 0.039 32.525 32.500 -0.022 0.000 0.808 89 K HN 0.487 nan 8.250 nan 0.000 0.505 90 Y N 2.522 122.729 120.300 -0.155 0.000 2.442 90 Y HA -0.046 4.501 4.550 -0.005 0.000 0.330 90 Y C 0.376 176.223 175.900 -0.088 0.000 1.129 90 Y CA 0.061 58.078 58.100 -0.139 0.000 1.365 90 Y CB 0.581 38.952 38.460 -0.150 0.000 1.233 90 Y HN -0.172 nan 8.280 nan 0.000 0.529 91 K N 3.374 123.456 120.400 -0.531 0.000 2.570 91 K HA 0.290 4.607 4.320 -0.006 0.000 0.210 91 K C -0.368 175.914 176.600 -0.531 0.000 1.048 91 K CA -0.019 56.020 56.287 -0.412 0.000 1.167 91 K CB 0.331 32.675 32.500 -0.260 0.000 0.892 91 K HN 0.426 nan 8.250 nan 0.000 0.480 92 S N 0.378 115.556 115.700 -0.869 0.000 2.806 92 S HA 0.273 4.740 4.470 -0.006 0.000 0.306 92 S C -0.923 173.553 174.600 -0.207 0.000 1.167 92 S CA -0.935 56.950 58.200 -0.526 0.000 0.847 92 S CB 1.707 64.588 63.200 -0.531 0.000 1.216 92 S HN 0.142 nan 8.310 nan 0.000 0.532 93 K N 1.138 121.478 120.400 -0.099 0.000 2.401 93 K HA 0.318 4.635 4.320 -0.006 0.000 0.278 93 K C -1.090 175.410 176.600 -0.166 0.000 1.018 93 K CA 0.139 56.316 56.287 -0.183 0.000 0.981 93 K CB 0.092 32.406 32.500 -0.309 0.000 0.933 93 K HN 0.422 nan 8.250 nan 0.000 0.477 94 I N 4.637 125.039 120.570 -0.280 0.000 2.412 94 I HA 0.166 4.333 4.170 -0.006 0.000 0.296 94 I C -0.894 174.952 176.117 -0.452 0.000 0.987 94 I CA -0.969 60.195 61.300 -0.227 0.000 1.180 94 I CB 1.055 38.978 38.000 -0.128 0.000 1.340 94 I HN 0.546 nan 8.210 nan 0.000 0.455 95 Y N 5.542 125.831 120.300 -0.019 0.000 2.434 95 Y HA 0.266 4.813 4.550 -0.006 0.000 0.341 95 Y C -0.439 175.498 175.900 0.063 0.000 0.965 95 Y CA -0.551 57.537 58.100 -0.020 0.000 1.205 95 Y CB 0.539 38.962 38.460 -0.063 0.000 1.121 95 Y HN 0.378 nan 8.280 nan 0.000 0.507 96 Y N 4.601 124.911 120.300 0.015 0.000 2.383 96 Y HA 0.408 4.955 4.550 -0.006 0.000 0.344 96 Y C -0.534 175.479 175.900 0.188 0.000 0.986 96 Y CA -1.034 57.113 58.100 0.078 0.000 1.175 96 Y CB 0.489 38.945 38.460 -0.007 0.000 1.152 96 Y HN 0.496 nan 8.280 nan 0.000 0.511 97 L N 7.697 128.893 121.223 -0.045 0.000 2.342 97 L HA 0.123 4.460 4.340 -0.006 0.000 0.285 97 L C -0.549 176.397 176.870 0.127 0.000 1.095 97 L CA -0.248 54.657 54.840 0.107 0.000 0.843 97 L CB -0.030 42.110 42.059 0.136 0.000 1.201 97 L HN 0.588 nan 8.230 nan 0.000 0.445 98 F N 3.585 123.632 119.950 0.163 0.000 2.425 98 F HA 0.172 4.696 4.527 -0.006 0.000 0.354 98 F C 1.407 177.419 175.800 0.354 0.000 1.162 98 F CA -1.042 57.147 58.000 0.316 0.000 1.250 98 F CB 0.329 39.625 39.000 0.494 0.000 1.579 98 F HN 0.498 nan 8.300 nan 0.000 0.589 99 T N -1.105 113.612 114.554 0.271 0.000 3.065 99 T HA 0.095 4.442 4.350 -0.006 0.000 0.252 99 T C 0.202 175.041 174.700 0.232 0.000 1.099 99 T CA 0.115 62.361 62.100 0.244 0.000 1.063 99 T CB 0.017 69.032 68.868 0.245 0.000 0.948 99 T HN 0.347 nan 8.240 nan 0.000 0.506 100 D N 0.143 120.612 120.400 0.114 0.000 2.696 100 D HA 0.280 4.917 4.640 -0.006 0.000 0.251 100 D C 0.581 176.841 176.300 -0.067 0.000 1.188 100 D CA -0.779 53.277 54.000 0.094 0.000 0.876 100 D CB 1.857 42.759 40.800 0.170 0.000 1.334 100 D HN -0.021 nan 8.370 nan 0.000 0.540 101 I N 4.215 124.715 120.570 -0.117 0.000 2.423 101 I HA -0.167 4.000 4.170 -0.006 0.000 0.254 101 I C 1.915 178.143 176.117 0.185 0.000 1.151 101 I CA 1.452 62.718 61.300 -0.058 0.000 1.421 101 I CB 0.049 37.997 38.000 -0.086 0.000 1.079 101 I HN 0.374 nan 8.210 nan 0.000 0.431 102 R N -0.290 120.281 120.500 0.119 0.000 2.276 102 R HA 0.114 4.451 4.340 -0.006 0.000 0.203 102 R C 0.559 176.987 176.300 0.213 0.000 1.017 102 R CA 0.553 56.728 56.100 0.124 0.000 1.010 102 R CB -0.160 30.174 30.300 0.055 0.000 0.900 102 R HN 0.326 nan 8.270 nan 0.000 0.469 103 L N 2.264 123.711 121.223 0.373 0.000 3.047 103 L HA 0.329 4.665 4.340 -0.006 0.000 0.242 103 L C -2.200 175.042 176.870 0.619 0.000 1.315 103 L CA -1.821 53.275 54.840 0.426 0.000 1.042 103 L CB 0.274 42.564 42.059 0.385 0.000 1.420 103 L HN -0.166 nan 8.230 nan 0.000 0.517 104 P HA -0.054 nan 4.420 nan 0.000 0.272 104 P C -0.227 177.013 177.300 -0.099 0.000 1.223 104 P CA -0.285 62.718 63.100 -0.162 0.000 0.784 104 P CB 0.855 32.109 31.700 -0.744 0.000 0.923 105 F N 2.329 122.043 119.950 -0.393 0.000 2.563 105 F HA 0.249 4.773 4.527 -0.005 0.000 0.363 105 F C 0.179 175.833 175.800 -0.243 0.000 1.123 105 F CA 1.018 58.686 58.000 -0.553 0.000 1.307 105 F CB 0.304 38.724 39.000 -0.968 0.000 1.115 105 F HN 0.465 nan 8.300 nan 0.000 0.592 106 S N 4.830 119.696 115.700 -1.391 0.000 2.570 106 S HA 0.438 4.904 4.470 -0.006 0.000 0.270 106 S C -1.553 172.410 174.600 -1.063 0.000 1.149 106 S CA -1.264 56.341 58.200 -0.991 0.000 0.837 106 S CB 1.767 64.706 63.200 -0.435 0.000 1.124 106 S HN 0.664 nan 8.310 nan 0.000 0.465 107 Q N 1.461 120.940 119.800 -0.535 0.000 2.261 107 Q HA 0.367 4.704 4.340 -0.006 0.000 0.252 107 Q C 1.047 176.999 176.000 -0.080 0.000 0.915 107 Q CA 0.037 55.715 55.803 -0.208 0.000 0.915 107 Q CB 1.701 30.434 28.738 -0.007 0.000 1.204 107 Q HN 0.963 nan 8.270 nan 0.000 0.421 108 S N 1.550 117.270 115.700 0.034 0.000 2.458 108 S HA -0.071 4.395 4.470 -0.006 0.000 0.223 108 S C 1.374 176.085 174.600 0.186 0.000 1.019 108 S CA -0.257 58.011 58.200 0.114 0.000 0.937 108 S CB -0.260 63.045 63.200 0.176 0.000 0.788 108 S HN 0.797 nan 8.310 nan 0.000 0.511 109 W N 3.213 124.518 121.300 0.008 0.000 2.317 109 W HA -0.102 4.555 4.660 -0.005 0.000 0.318 109 W C -1.652 174.855 176.519 -0.021 0.000 1.227 109 W CA 1.604 58.948 57.345 -0.002 0.000 1.269 109 W CB -1.298 28.168 29.460 0.010 0.000 1.155 109 W HN 0.307 nan 8.180 nan 0.000 0.484 110 P HA -0.185 nan 4.420 nan 0.000 0.221 110 P C 1.339 178.466 177.300 -0.289 0.000 1.145 110 P CA 1.812 64.738 63.100 -0.290 0.000 0.795 110 P CB -0.298 31.335 31.700 -0.112 0.000 0.775 111 N N -0.787 117.806 118.700 -0.177 0.000 2.278 111 N HA -0.061 4.675 4.740 -0.006 0.000 0.181 111 N C 1.562 176.924 175.510 -0.245 0.000 1.023 111 N CA 0.925 53.913 53.050 -0.103 0.000 0.862 111 N CB -0.608 37.945 38.487 0.111 0.000 1.003 111 N HN -0.111 nan 8.380 nan 0.000 0.431 112 V N 3.075 122.817 119.914 -0.286 0.000 2.295 112 V HA -0.238 3.879 4.120 -0.006 0.000 0.246 112 V C 2.464 178.128 176.094 -0.717 0.000 1.049 112 V CA 2.112 64.079 62.300 -0.556 0.000 1.024 112 V CB -0.738 30.941 31.823 -0.239 0.000 0.648 112 V HN 0.529 nan 8.190 nan 0.000 0.447 113 K N 0.711 120.526 120.400 -0.974 0.000 2.228 113 K HA -0.224 4.092 4.320 -0.006 0.000 0.205 113 K C 1.185 177.451 176.600 -0.557 0.000 1.045 113 K CA 2.093 57.768 56.287 -1.020 0.000 0.931 113 K CB -0.423 31.192 32.500 -1.475 0.000 0.727 113 K HN 0.442 nan 8.250 nan 0.000 0.458 114 N N 0.577 118.984 118.700 -0.489 0.000 2.235 114 N HA 0.066 4.803 4.740 -0.006 0.000 0.209 114 N C -0.367 174.926 175.510 -0.361 0.000 1.122 114 N CA 0.035 52.880 53.050 -0.341 0.000 0.845 114 N CB 0.367 38.698 38.487 -0.261 0.000 1.004 114 N HN 0.135 nan 8.380 nan 0.000 0.499 115 R N 1.025 121.194 120.500 -0.551 0.000 2.532 115 R HA 0.259 4.596 4.340 -0.006 0.000 0.272 115 R C -1.266 174.717 176.300 -0.528 0.000 1.032 115 R CA -1.507 54.158 56.100 -0.725 0.000 1.089 115 R CB 0.363 29.714 30.300 -1.581 0.000 1.098 115 R HN -0.022 nan 8.270 nan 0.000 0.526 116 P HA -0.098 nan 4.420 nan 0.000 0.221 116 P C 0.639 178.019 177.300 0.133 0.000 1.150 116 P CA 1.277 64.343 63.100 -0.055 0.000 0.800 116 P CB 0.047 31.782 31.700 0.059 0.000 0.787 117 W N -1.076 120.278 121.300 0.091 0.000 3.400 117 W HA 0.612 5.268 4.660 -0.006 0.000 0.347 117 W C 1.075 177.517 176.519 -0.128 0.000 1.218 117 W CA -0.048 57.294 57.345 -0.005 0.000 1.837 117 W CB -1.420 27.986 29.460 -0.089 0.000 1.067 117 W HN -0.110 nan 8.180 nan 0.000 0.701 118 A N 2.046 124.787 122.820 -0.132 0.000 1.978 118 A HA -0.296 4.021 4.320 -0.006 0.000 0.220 118 A C 1.787 179.468 177.584 0.161 0.000 1.170 118 A CA 1.951 53.944 52.037 -0.073 0.000 0.636 118 A CB -1.434 17.471 19.000 -0.158 0.000 0.810 118 A HN 0.522 nan 8.150 nan 0.000 0.448 119 Y N -0.629 119.750 120.300 0.132 0.000 2.465 119 Y HA -0.052 4.495 4.550 -0.006 0.000 0.289 119 Y C 1.492 177.458 175.900 0.111 0.000 1.150 119 Y CA 0.913 59.087 58.100 0.123 0.000 1.293 119 Y CB -0.964 37.543 38.460 0.078 0.000 0.977 119 Y HN 0.191 nan 8.280 nan 0.000 0.556 120 L N -1.178 119.784 121.223 -0.434 0.000 2.376 120 L HA -0.024 4.313 4.340 -0.006 0.000 0.219 120 L C -0.164 176.369 176.870 -0.562 0.000 1.133 120 L CA 0.622 55.157 54.840 -0.509 0.000 0.816 120 L CB -0.367 41.349 42.059 -0.571 0.000 0.933 120 L HN 0.230 nan 8.230 nan 0.000 0.449 121 Y N -1.275 119.087 120.300 0.104 0.000 2.665 121 Y HA 0.495 5.042 4.550 -0.006 0.000 0.336 121 Y C 0.435 176.415 175.900 0.133 0.000 1.085 121 Y CA -1.270 56.914 58.100 0.140 0.000 1.096 121 Y CB 1.594 40.192 38.460 0.230 0.000 1.301 121 Y HN -0.231 nan 8.280 nan 0.000 0.493 122 T N -3.715 110.897 114.554 0.097 0.000 2.901 122 T HA 0.283 4.630 4.350 -0.006 0.000 0.293 122 T C 0.508 174.682 174.700 -0.876 0.000 1.084 122 T CA -0.782 61.156 62.100 -0.269 0.000 1.008 122 T CB 1.987 70.768 68.868 -0.146 0.000 1.170 122 T HN 0.818 nan 8.240 nan 0.000 0.509 123 E N 0.363 119.760 120.200 -1.338 0.000 2.077 123 E HA -0.240 4.107 4.350 -0.006 0.000 0.193 123 E C 1.691 177.897 176.600 -0.656 0.000 0.989 123 E CA 1.535 57.013 56.400 -1.537 0.000 0.800 123 E CB -0.068 29.027 29.700 -1.009 0.000 0.746 123 E HN 0.832 nan 8.360 nan 0.000 0.452 124 E N 0.228 120.194 120.200 -0.390 0.000 2.118 124 E HA -0.244 4.103 4.350 -0.006 0.000 0.195 124 E C 1.828 178.341 176.600 -0.144 0.000 0.992 124 E CA 1.441 57.719 56.400 -0.203 0.000 0.804 124 E CB 0.061 29.682 29.700 -0.131 0.000 0.741 124 E HN 0.391 nan 8.360 nan 0.000 0.458 125 E N -0.145 119.972 120.200 -0.139 0.000 2.072 125 E HA -0.104 4.243 4.350 -0.006 0.000 0.190 125 E C 2.118 178.714 176.600 -0.006 0.000 0.982 125 E CA 0.852 57.234 56.400 -0.030 0.000 0.803 125 E CB 0.137 29.870 29.700 0.054 0.000 0.755 125 E HN 0.326 nan 8.360 nan 0.000 0.453 126 L N 0.422 121.612 121.223 -0.056 0.000 2.463 126 L HA 0.126 4.462 4.340 -0.006 0.000 0.219 126 L C 0.621 177.515 176.870 0.039 0.000 1.088 126 L CA -0.413 54.446 54.840 0.030 0.000 0.849 126 L CB 0.284 42.425 42.059 0.137 0.000 1.012 126 L HN 0.117 nan 8.230 nan 0.000 0.468 127 L N 1.858 123.046 121.223 -0.059 0.000 2.433 127 L HA 0.170 4.507 4.340 -0.006 0.000 0.275 127 L C -0.094 176.802 176.870 0.043 0.000 1.128 127 L CA 0.424 55.268 54.840 0.007 0.000 0.875 127 L CB 0.110 42.124 42.059 -0.075 0.000 1.171 127 L HN -0.045 nan 8.230 nan 0.000 0.463 128 I N 6.448 127.087 120.570 0.115 0.000 2.312 128 I HA 0.157 4.324 4.170 -0.006 0.000 0.291 128 I C 0.864 177.024 176.117 0.071 0.000 1.031 128 I CA -0.072 61.294 61.300 0.110 0.000 1.293 128 I CB 0.499 38.620 38.000 0.203 0.000 1.403 128 I HN 0.677 nan 8.210 nan 0.000 0.484 129 K N 2.781 123.192 120.400 0.019 0.000 2.354 129 K HA 0.177 4.494 4.320 -0.006 0.000 0.194 129 K C 0.616 177.192 176.600 -0.040 0.000 1.038 129 K CA -0.028 56.256 56.287 -0.005 0.000 1.052 129 K CB 0.413 32.903 32.500 -0.016 0.000 0.861 129 K HN 0.479 nan 8.250 nan 0.000 0.535 130 S N 3.222 118.890 115.700 -0.052 0.000 2.568 130 S HA 0.082 4.548 4.470 -0.006 0.000 0.282 130 S C -2.204 172.318 174.600 -0.131 0.000 1.338 130 S CA -0.891 57.257 58.200 -0.087 0.000 1.045 130 S CB 0.373 63.540 63.200 -0.056 0.000 0.873 130 S HN 0.110 nan 8.310 nan 0.000 0.516 131 P HA 0.321 nan 4.420 nan 0.000 0.275 131 P C -0.940 176.199 177.300 -0.267 0.000 1.228 131 P CA -0.129 62.860 63.100 -0.184 0.000 0.786 131 P CB 0.487 32.090 31.700 -0.161 0.000 0.927 132 I N 1.857 122.232 120.570 -0.325 0.000 2.509 132 I HA 0.367 4.534 4.170 -0.006 0.000 0.293 132 I C 0.482 176.338 176.117 -0.434 0.000 1.020 132 I CA -0.889 60.160 61.300 -0.418 0.000 1.088 132 I CB 2.416 40.081 38.000 -0.557 0.000 1.267 132 I HN 0.226 nan 8.210 nan 0.000 0.430 133 K N 5.865 126.007 120.400 -0.430 0.000 2.265 133 K HA 0.550 4.867 4.320 -0.006 0.000 0.267 133 K C -1.427 175.009 176.600 -0.273 0.000 0.994 133 K CA -0.495 55.567 56.287 -0.374 0.000 0.860 133 K CB 1.665 33.989 32.500 -0.293 0.000 1.099 133 K HN 0.392 nan 8.250 nan 0.000 0.448 134 V N 6.670 126.346 119.914 -0.396 0.000 2.406 134 V HA 0.265 4.381 4.120 -0.006 0.000 0.272 134 V C 0.117 176.244 176.094 0.056 0.000 1.043 134 V CA -0.526 61.665 62.300 -0.182 0.000 0.915 134 V CB 1.025 32.573 31.823 -0.459 0.000 0.988 134 V HN 0.711 nan 8.190 nan 0.000 0.466 135 I N 4.628 125.313 120.570 0.192 0.000 2.307 135 I HA 0.224 4.391 4.170 -0.006 0.000 0.287 135 I C 0.564 176.887 176.117 0.342 0.000 1.054 135 I CA 0.199 61.632 61.300 0.222 0.000 1.218 135 I CB 1.296 39.399 38.000 0.171 0.000 1.398 135 I HN 0.583 nan 8.210 nan 0.000 0.475 136 S N 4.923 120.845 115.700 0.369 0.000 2.474 136 S HA 0.084 4.551 4.470 -0.006 0.000 0.276 136 S C 0.924 175.636 174.600 0.186 0.000 1.227 136 S CA -0.341 58.096 58.200 0.395 0.000 1.050 136 S CB 1.081 64.548 63.200 0.445 0.000 0.939 136 S HN 0.725 nan 8.310 nan 0.000 0.490 137 Q N 3.849 123.632 119.800 -0.030 0.000 2.297 137 Q HA 0.076 4.412 4.340 -0.006 0.000 0.204 137 Q C 0.854 176.505 176.000 -0.581 0.000 0.962 137 Q CA 0.761 56.439 55.803 -0.208 0.000 0.879 137 Q CB -0.222 28.414 28.738 -0.171 0.000 0.947 137 Q HN 0.825 nan 8.270 nan 0.000 0.462 138 G N 0.432 108.584 108.800 -1.079 0.000 2.356 138 G HA2 0.230 4.186 3.960 -0.006 0.000 0.298 138 G HA3 0.230 4.186 3.960 -0.006 0.000 0.298 138 G C 0.158 174.894 174.900 -0.273 0.000 1.145 138 G CA -0.610 43.890 45.100 -1.001 0.000 0.850 138 G HN 0.393 nan 8.290 nan 0.000 0.487 139 I N 1.575 121.882 120.570 -0.438 0.000 2.614 139 I HA -0.053 4.113 4.170 -0.006 0.000 0.258 139 I C 0.879 176.848 176.117 -0.247 0.000 1.189 139 I CA 0.223 61.113 61.300 -0.684 0.000 1.462 139 I CB 0.176 37.660 38.000 -0.861 0.000 1.092 139 I HN 0.348 nan 8.210 nan 0.000 0.442 140 N N 1.715 120.354 118.700 -0.101 0.000 2.415 140 N HA 0.052 4.789 4.740 -0.006 0.000 0.250 140 N C 0.727 176.272 175.510 0.058 0.000 1.127 140 N CA 0.173 53.219 53.050 -0.006 0.000 0.945 140 N CB 0.812 39.324 38.487 0.041 0.000 1.196 140 N HN 0.325 nan 8.380 nan 0.000 0.499 141 L N 1.681 122.930 121.223 0.043 0.000 2.376 141 L HA -0.040 4.297 4.340 -0.006 0.000 0.219 141 L C 1.245 178.083 176.870 -0.053 0.000 1.133 141 L CA 0.487 55.354 54.840 0.044 0.000 0.816 141 L CB -0.035 42.059 42.059 0.058 0.000 0.933 141 L HN 0.386 nan 8.230 nan 0.000 0.449 142 D N 0.586 120.972 120.400 -0.024 0.000 2.149 142 D HA -0.099 4.537 4.640 -0.006 0.000 0.201 142 D C 2.302 178.602 176.300 0.000 0.000 0.972 142 D CA 1.178 55.152 54.000 -0.044 0.000 0.835 142 D CB 0.195 40.987 40.800 -0.014 0.000 0.966 142 D HN 0.345 nan 8.370 nan 0.000 0.476 143 I N 1.296 121.914 120.570 0.080 0.000 2.252 143 I HA -0.207 3.960 4.170 -0.006 0.000 0.245 143 I C 2.546 178.813 176.117 0.250 0.000 1.102 143 I CA 0.744 62.142 61.300 0.162 0.000 1.385 143 I CB -0.181 37.952 38.000 0.222 0.000 1.064 143 I HN -0.098 nan 8.210 nan 0.000 0.414 144 A N 1.086 124.080 122.820 0.290 0.000 1.902 144 A HA -0.231 4.086 4.320 -0.006 0.000 0.217 144 A C 2.306 179.999 177.584 0.182 0.000 1.181 144 A CA 1.704 54.019 52.037 0.462 0.000 0.623 144 A CB -0.436 18.852 19.000 0.481 0.000 0.818 144 A HN 0.328 nan 8.150 nan 0.000 0.443 145 K N -0.338 119.875 120.400 -0.312 0.000 2.057 145 K HA -0.008 4.308 4.320 -0.006 0.000 0.206 145 K C 2.298 178.855 176.600 -0.072 0.000 1.050 145 K CA 1.068 57.004 56.287 -0.585 0.000 0.935 145 K CB -0.336 31.727 32.500 -0.728 0.000 0.715 145 K HN 0.423 nan 8.250 nan 0.000 0.439 146 A N 1.570 124.387 122.820 -0.004 0.000 1.972 146 A HA -0.122 4.195 4.320 -0.006 0.000 0.219 146 A C 2.339 179.978 177.584 0.092 0.000 1.169 146 A CA 1.828 53.894 52.037 0.048 0.000 0.635 146 A CB -0.635 18.396 19.000 0.052 0.000 0.810 146 A HN 0.340 nan 8.150 nan 0.000 0.446 147 A N -1.393 121.524 122.820 0.162 0.000 2.067 147 A HA -0.058 4.258 4.320 -0.006 0.000 0.219 147 A C 1.525 179.064 177.584 -0.074 0.000 1.158 147 A CA 1.521 53.627 52.037 0.115 0.000 0.661 147 A CB -0.564 18.616 19.000 0.300 0.000 0.801 147 A HN 0.645 nan 8.150 nan 0.000 0.452 148 H N -1.953 117.162 119.070 0.076 0.000 2.487 148 H HA 0.238 4.791 4.556 -0.005 0.000 0.290 148 H C 1.390 176.781 175.328 0.105 0.000 1.081 148 H CA 0.202 56.307 56.048 0.095 0.000 1.116 148 H CB 0.551 30.440 29.762 0.211 0.000 1.560 148 H HN 0.296 nan 8.280 nan 0.000 0.548 149 K N 1.341 121.821 120.400 0.133 0.000 2.147 149 K HA -0.067 4.250 4.320 -0.006 0.000 0.205 149 K C 1.372 178.016 176.600 0.074 0.000 1.049 149 K CA 1.283 57.628 56.287 0.096 0.000 0.936 149 K CB 0.195 32.727 32.500 0.054 0.000 0.722 149 K HN 0.193 nan 8.250 nan 0.000 0.446 150 K N -0.016 120.412 120.400 0.046 0.000 2.288 150 K HA 0.008 4.324 4.320 -0.006 0.000 0.201 150 K C 0.315 176.939 176.600 0.042 0.000 1.048 150 K CA 0.697 56.998 56.287 0.025 0.000 0.956 150 K CB 0.096 32.588 32.500 -0.013 0.000 0.746 150 K HN 0.108 nan 8.250 nan 0.000 0.461 151 V N 0.385 120.348 119.914 0.082 0.000 2.539 151 V HA 0.184 4.301 4.120 -0.006 0.000 0.292 151 V C 0.017 176.186 176.094 0.125 0.000 1.045 151 V CA -0.714 61.657 62.300 0.119 0.000 0.945 151 V CB 1.597 33.547 31.823 0.213 0.000 0.993 151 V HN 0.166 nan 8.190 nan 0.000 0.464 152 D N 1.400 121.861 120.400 0.102 0.000 2.407 152 D HA -0.012 4.625 4.640 -0.006 0.000 0.208 152 D C 1.035 177.363 176.300 0.046 0.000 1.083 152 D CA 0.566 54.610 54.000 0.074 0.000 0.844 152 D CB -0.233 40.601 40.800 0.056 0.000 0.967 152 D HN 0.607 nan 8.370 nan 0.000 0.506 153 N N 0.976 119.702 118.700 0.042 0.000 2.336 153 N HA -0.024 4.712 4.740 -0.006 0.000 0.189 153 N C -0.252 175.192 175.510 -0.111 0.000 1.113 153 N CA -0.072 52.962 53.050 -0.027 0.000 0.858 153 N CB 0.279 38.752 38.487 -0.025 0.000 0.970 153 N HN 0.043 nan 8.380 nan 0.000 0.471 154 V N 2.985 122.841 119.914 -0.097 0.000 2.372 154 V HA 0.149 4.265 4.120 -0.006 0.000 0.261 154 V C 1.564 177.531 176.094 -0.211 0.000 1.055 154 V CA -0.508 61.643 62.300 -0.248 0.000 0.930 154 V CB 0.494 32.162 31.823 -0.259 0.000 1.031 154 V HN 0.322 nan 8.190 nan 0.000 0.479 155 I N 0.932 121.353 120.570 -0.247 0.000 4.070 155 I HA 0.487 4.653 4.170 -0.006 0.000 0.328 155 I C 0.442 176.467 176.117 -0.154 0.000 1.298 155 I CA 0.175 61.391 61.300 -0.141 0.000 1.173 155 I CB 0.472 38.407 38.000 -0.107 0.000 1.051 155 I HN 0.469 nan 8.210 nan 0.000 0.409 156 E N 0.774 120.768 120.200 -0.343 0.000 2.340 156 E HA 0.619 4.965 4.350 -0.006 0.000 0.273 156 E C -1.746 174.547 176.600 -0.511 0.000 0.891 156 E CA -0.622 55.628 56.400 -0.249 0.000 0.757 156 E CB 2.626 32.225 29.700 -0.168 0.000 1.231 156 E HN 0.041 nan 8.360 nan 0.000 0.439 157 F N 1.139 121.085 119.950 -0.007 0.000 2.557 157 F HA 0.391 4.915 4.527 -0.006 0.000 0.316 157 F C -0.227 175.611 175.800 0.062 0.000 1.141 157 F CA -0.567 57.446 58.000 0.022 0.000 0.922 157 F CB 2.181 41.200 39.000 0.031 0.000 1.194 157 F HN 0.318 nan 8.300 nan 0.000 0.443 158 E N 2.391 122.739 120.200 0.247 0.000 2.321 158 E HA 0.242 4.589 4.350 -0.006 0.000 0.278 158 E C -1.961 174.795 176.600 0.259 0.000 0.902 158 E CA -0.889 55.636 56.400 0.209 0.000 0.758 158 E CB 2.186 31.953 29.700 0.110 0.000 1.213 158 E HN 0.576 nan 8.360 nan 0.000 0.426 159 Y N 4.777 125.166 120.300 0.149 0.000 2.304 159 Y HA 0.562 5.108 4.550 -0.006 0.000 0.328 159 Y C -1.777 174.249 175.900 0.210 0.000 1.123 159 Y CA -0.580 57.602 58.100 0.136 0.000 1.218 159 Y CB 0.675 39.176 38.460 0.069 0.000 1.207 159 Y HN 0.465 nan 8.280 nan 0.000 0.495 160 F N 8.704 128.219 119.950 -0.725 0.000 2.623 160 F HA 0.444 4.968 4.527 -0.006 0.000 0.323 160 F C -2.789 172.717 175.800 -0.491 0.000 1.158 160 F CA -2.612 54.965 58.000 -0.704 0.000 1.030 160 F CB 2.131 40.972 39.000 -0.266 0.000 1.280 160 F HN 0.410 nan 8.300 nan 0.000 0.474 161 P HA 0.186 nan 4.420 nan 0.000 0.241 161 P C 1.149 178.322 177.300 -0.212 0.000 1.760 161 P CA 0.345 63.201 63.100 -0.406 0.000 1.081 161 P CB -0.097 31.501 31.700 -0.169 0.000 1.975 162 I N 1.839 122.445 120.570 0.060 0.000 2.194 162 I HA -0.281 3.886 4.170 -0.006 0.000 0.246 162 I C 2.440 178.785 176.117 0.380 0.000 1.093 162 I CA 1.655 63.221 61.300 0.442 0.000 1.355 162 I CB -0.591 37.681 38.000 0.454 0.000 1.046 162 I HN 0.243 nan 8.210 nan 0.000 0.413 163 E N 1.665 121.941 120.200 0.126 0.000 2.396 163 E HA -0.272 4.074 4.350 -0.006 0.000 0.200 163 E C 1.590 177.949 176.600 -0.402 0.000 1.023 163 E CA 1.221 57.519 56.400 -0.171 0.000 0.857 163 E CB -0.588 29.119 29.700 0.012 0.000 0.775 163 E HN 0.622 nan 8.360 nan 0.000 0.525 164 Q N -0.017 119.582 119.800 -0.335 0.000 2.488 164 Q HA -0.103 4.234 4.340 -0.006 0.000 0.211 164 Q C 1.525 176.905 176.000 -1.034 0.000 0.967 164 Q CA 0.953 56.166 55.803 -0.984 0.000 0.926 164 Q CB -0.475 27.627 28.738 -1.060 0.000 0.992 164 Q HN 0.607 nan 8.270 nan 0.000 0.506 165 Y N -0.185 119.862 120.300 -0.421 0.000 2.241 165 Y HA -0.201 4.345 4.550 -0.006 0.000 0.286 165 Y C 1.919 177.569 175.900 -0.417 0.000 1.166 165 Y CA 0.764 58.664 58.100 -0.333 0.000 1.203 165 Y CB -0.468 38.029 38.460 0.062 0.000 0.977 165 Y HN -0.184 nan 8.280 nan 0.000 0.529 166 K N 1.823 121.904 120.400 -0.531 0.000 2.032 166 K HA -0.163 4.154 4.320 -0.006 0.000 0.209 166 K C 2.035 178.376 176.600 -0.433 0.000 1.048 166 K CA 2.061 58.104 56.287 -0.407 0.000 0.927 166 K CB -0.731 31.511 32.500 -0.430 0.000 0.712 166 K HN 0.767 nan 8.250 nan 0.000 0.441 167 I N -2.293 117.739 120.570 -0.898 0.000 3.251 167 I HA -0.052 4.114 4.170 -0.006 0.000 0.277 167 I C 1.204 176.655 176.117 -1.110 0.000 1.268 167 I CA 0.920 61.432 61.300 -1.315 0.000 1.449 167 I CB -0.268 36.779 38.000 -1.589 0.000 1.083 167 I HN 0.013 nan 8.210 nan 0.000 0.464 168 H N 0.865 119.516 119.070 -0.698 0.000 2.551 168 H HA 0.340 4.893 4.556 -0.005 0.000 0.271 168 H C 0.782 175.976 175.328 -0.224 0.000 0.984 168 H CA -0.144 55.594 56.048 -0.516 0.000 1.164 168 H CB 0.011 29.332 29.762 -0.736 0.000 1.437 168 H HN 0.274 nan 8.280 nan 0.000 0.550 169 M N 0.914 120.494 119.600 -0.033 0.000 2.250 169 M HA -0.055 4.422 4.480 -0.006 0.000 0.337 169 M C 1.446 177.804 176.300 0.095 0.000 1.161 169 M CA 0.263 55.616 55.300 0.089 0.000 1.088 169 M CB -0.094 32.609 32.600 0.172 0.000 1.639 169 M HN 0.232 nan 8.290 nan 0.000 0.447 170 N N 1.432 120.181 118.700 0.082 0.000 2.137 170 N HA -0.205 4.532 4.740 -0.006 0.000 0.190 170 N C 0.447 176.003 175.510 0.077 0.000 1.017 170 N CA 1.461 54.551 53.050 0.066 0.000 0.859 170 N CB 0.010 38.526 38.487 0.047 0.000 1.002 170 N HN 0.676 nan 8.380 nan 0.000 0.428 171 D N -0.082 120.369 120.400 0.085 0.000 2.325 171 D HA -0.073 4.564 4.640 -0.006 0.000 0.225 171 D C 0.109 176.441 176.300 0.053 0.000 1.096 171 D CA -0.436 53.598 54.000 0.056 0.000 0.844 171 D CB -0.774 40.048 40.800 0.035 0.000 0.925 171 D HN 0.145 nan 8.370 nan 0.000 0.513 172 F N 2.575 122.502 119.950 -0.038 0.000 2.553 172 F HA 0.196 4.720 4.527 -0.006 0.000 0.356 172 F C 0.184 175.939 175.800 -0.076 0.000 1.142 172 F CA 0.192 58.151 58.000 -0.070 0.000 1.322 172 F CB 0.566 39.494 39.000 -0.119 0.000 1.126 172 F HN 0.106 nan 8.300 nan 0.000 0.599 173 Q N 5.483 124.520 119.800 -1.273 0.000 2.386 173 Q HA 0.453 4.790 4.340 -0.006 0.000 0.274 173 Q C -1.901 173.452 176.000 -1.079 0.000 1.011 173 Q CA -1.099 54.175 55.803 -0.881 0.000 0.867 173 Q CB 1.463 29.966 28.738 -0.391 0.000 1.409 173 Q HN 0.741 nan 8.270 nan 0.000 0.395 174 L N 1.595 122.430 121.223 -0.646 0.000 2.467 174 L HA 0.265 4.602 4.340 -0.006 0.000 0.270 174 L C 0.205 176.866 176.870 -0.349 0.000 1.205 174 L CA -0.238 54.316 54.840 -0.476 0.000 0.828 174 L CB 0.988 42.777 42.059 -0.449 0.000 1.101 174 L HN 0.718 nan 8.230 nan 0.000 0.479 175 S N 0.932 116.480 115.700 -0.253 0.000 2.580 175 S HA 0.224 4.691 4.470 -0.006 0.000 0.274 175 S C -0.007 174.544 174.600 -0.082 0.000 1.329 175 S CA -0.633 57.483 58.200 -0.140 0.000 1.036 175 S CB 1.269 64.429 63.200 -0.068 0.000 0.919 175 S HN 0.325 nan 8.310 nan 0.000 0.515 176 K N 2.043 122.405 120.400 -0.064 0.000 2.098 176 K HA 0.405 4.722 4.320 -0.006 0.000 0.244 176 K C -2.634 173.964 176.600 -0.005 0.000 1.014 176 K CA -1.871 54.398 56.287 -0.031 0.000 0.917 176 K CB -0.095 32.380 32.500 -0.042 0.000 1.072 176 K HN 0.228 nan 8.250 nan 0.000 0.477 177 P HA 0.009 nan 4.420 nan 0.000 0.262 177 P C -1.075 176.219 177.300 -0.010 0.000 1.182 177 P CA 0.381 63.484 63.100 0.005 0.000 0.761 177 P CB 0.589 32.290 31.700 0.002 0.000 0.795 178 T N 2.793 117.339 114.554 -0.013 0.000 2.893 178 T HA 0.265 4.611 4.350 -0.006 0.000 0.291 178 T C -0.294 174.391 174.700 -0.025 0.000 1.028 178 T CA -0.946 61.140 62.100 -0.023 0.000 0.995 178 T CB 1.266 70.116 68.868 -0.029 0.000 1.051 178 T HN 0.244 nan 8.240 nan 0.000 0.470 179 K N 2.554 122.937 120.400 -0.028 0.000 2.472 179 K HA 0.021 4.337 4.320 -0.006 0.000 0.280 179 K C -0.283 176.299 176.600 -0.029 0.000 1.028 179 K CA -0.005 56.266 56.287 -0.027 0.000 1.045 179 K CB 0.325 32.809 32.500 -0.028 0.000 0.902 179 K HN 0.245 nan 8.250 nan 0.000 0.478 180 K N 3.450 123.834 120.400 -0.027 0.000 2.262 180 K HA 0.070 4.386 4.320 -0.006 0.000 0.282 180 K C 0.609 177.193 176.600 -0.027 0.000 1.066 180 K CA -0.117 56.153 56.287 -0.028 0.000 0.901 180 K CB 1.434 33.918 32.500 -0.027 0.000 1.089 180 K HN 0.783 nan 8.250 nan 0.000 0.476 181 T N -0.400 114.136 114.554 -0.030 0.000 3.043 181 T HA 0.343 4.690 4.350 -0.006 0.000 0.272 181 T C 0.465 175.149 174.700 -0.027 0.000 0.990 181 T CA -0.238 61.846 62.100 -0.028 0.000 0.897 181 T CB 0.061 68.911 68.868 -0.030 0.000 1.111 181 T HN 0.306 nan 8.240 nan 0.000 0.529 182 L N 0.573 121.780 121.223 -0.028 0.000 2.393 182 L HA 0.558 4.894 4.340 -0.006 0.000 0.260 182 L C -0.047 176.808 176.870 -0.026 0.000 1.002 182 L CA -1.071 53.753 54.840 -0.026 0.000 0.818 182 L CB 2.311 44.355 42.059 -0.025 0.000 1.369 182 L HN -0.180 nan 8.230 nan 0.000 0.412 183 D N 0.278 120.662 120.400 -0.026 0.000 2.149 183 D HA 0.102 4.739 4.640 -0.006 0.000 0.206 183 D C 0.126 176.409 176.300 -0.029 0.000 0.967 183 D CA 1.347 55.331 54.000 -0.026 0.000 0.848 183 D CB 0.765 41.551 40.800 -0.023 0.000 0.998 183 D HN 0.102 nan 8.370 nan 0.000 0.474 184 V N 0.853 120.748 119.914 -0.031 0.000 2.925 184 V HA 0.480 4.596 4.120 -0.006 0.000 0.311 184 V C -0.585 175.495 176.094 -0.024 0.000 1.104 184 V CA -0.883 61.398 62.300 -0.033 0.000 0.954 184 V CB 3.209 35.009 31.823 -0.038 0.000 1.022 184 V HN -0.050 nan 8.190 nan 0.000 0.427 185 I N 2.781 123.348 120.570 -0.005 0.000 2.894 185 I HA 0.713 4.880 4.170 -0.006 0.000 0.302 185 I C -2.249 173.892 176.117 0.040 0.000 1.188 185 I CA -0.781 60.545 61.300 0.045 0.000 1.014 185 I CB 2.583 40.644 38.000 0.102 0.000 1.242 185 I HN 0.793 nan 8.210 nan 0.000 0.430 186 Y N 4.919 125.101 120.300 -0.195 0.000 2.442 186 Y HA 0.691 5.237 4.550 -0.005 0.000 0.330 186 Y C -0.895 174.533 175.900 -0.787 0.000 1.100 186 Y CA -0.616 57.207 58.100 -0.462 0.000 1.034 186 Y CB 2.013 40.083 38.460 -0.649 0.000 1.285 186 Y HN 0.541 nan 8.280 nan 0.000 0.440 187 G N 2.298 110.209 108.800 -1.483 0.000 2.530 187 G HA2 0.679 4.636 3.960 -0.006 0.000 0.316 187 G HA3 0.679 4.636 3.960 -0.006 0.000 0.316 187 G C -0.654 173.580 174.900 -1.110 0.000 1.298 187 G CA -0.365 43.573 45.100 -1.937 0.000 0.948 187 G HN 1.303 nan 8.290 nan 0.000 0.486 188 G N 0.011 108.561 108.800 -0.416 0.000 2.321 188 G HA2 0.640 4.596 3.960 -0.006 0.000 0.296 188 G HA3 0.640 4.596 3.960 -0.006 0.000 0.296 188 G C -0.311 174.792 174.900 0.337 0.000 1.287 188 G CA 0.357 45.433 45.100 -0.040 0.000 0.846 188 G HN 1.516 nan 8.290 nan 0.000 0.508 189 S N -1.299 114.592 115.700 0.319 0.000 2.745 189 S HA 0.646 5.112 4.470 -0.006 0.000 0.292 189 S C 0.832 175.698 174.600 0.443 0.000 1.127 189 S CA -0.151 58.257 58.200 0.346 0.000 1.007 189 S CB 1.437 64.776 63.200 0.232 0.000 1.165 189 S HN 1.218 nan 8.310 nan 0.000 0.544 190 F N 1.544 121.597 119.950 0.172 0.000 2.558 190 F HA 0.316 4.841 4.527 -0.004 0.000 0.298 190 F C 1.423 177.247 175.800 0.041 0.000 1.119 190 F CA 0.303 58.343 58.000 0.068 0.000 1.451 190 F CB -0.643 38.297 39.000 -0.099 0.000 1.091 190 F HN 0.722 nan 8.300 nan 0.000 0.563 191 R N 0.501 121.010 120.500 0.015 0.000 3.502 191 R HA -0.246 4.090 4.340 -0.006 0.000 0.266 191 R C 0.617 176.771 176.300 -0.242 0.000 1.077 191 R CA 0.638 56.684 56.100 -0.090 0.000 0.718 191 R CB -2.537 27.706 30.300 -0.095 0.000 1.120 191 R HN 0.321 nan 8.270 nan 0.000 0.457 192 S N -2.030 113.554 115.700 -0.193 0.000 3.587 192 S HA -0.234 4.233 4.470 -0.006 0.000 0.337 192 S C 1.194 175.522 174.600 -0.454 0.000 1.119 192 S CA 1.778 59.885 58.200 -0.156 0.000 0.976 192 S CB -1.241 61.927 63.200 -0.054 0.000 0.922 192 S HN 1.246 nan 8.310 nan 0.000 0.503 193 G N 0.023 108.040 108.800 -1.305 0.000 2.168 193 G HA2 -0.368 3.589 3.960 -0.006 0.000 0.263 193 G HA3 -0.368 3.589 3.960 -0.006 0.000 0.263 193 G C 0.558 175.161 174.900 -0.494 0.000 0.977 193 G CA 0.638 45.086 45.100 -1.086 0.000 0.659 193 G HN 0.568 nan 8.290 nan 0.000 0.533 194 Q N -0.740 118.820 119.800 -0.401 0.000 2.439 194 Q HA 0.023 4.359 4.340 -0.006 0.000 0.211 194 Q C 2.159 178.012 176.000 -0.246 0.000 0.978 194 Q CA 1.323 56.970 55.803 -0.259 0.000 0.897 194 Q CB 0.106 28.701 28.738 -0.238 0.000 0.956 194 Q HN 0.754 nan 8.270 nan 0.000 0.483 195 R N -0.085 120.247 120.500 -0.280 0.000 2.616 195 R HA 0.087 4.424 4.340 -0.006 0.000 0.427 195 R C 1.142 177.329 176.300 -0.188 0.000 1.030 195 R CA -0.017 55.962 56.100 -0.201 0.000 1.133 195 R CB 0.533 30.750 30.300 -0.137 0.000 1.444 195 R HN 0.091 nan 8.270 nan 0.000 0.578 196 E N -0.050 119.999 120.200 -0.252 0.000 2.058 196 E HA -0.208 4.139 4.350 -0.006 0.000 0.194 196 E C 1.378 177.804 176.600 -0.289 0.000 0.997 196 E CA 1.790 58.102 56.400 -0.147 0.000 0.801 196 E CB 0.068 29.739 29.700 -0.048 0.000 0.746 196 E HN 0.222 nan 8.360 nan 0.000 0.450 197 S N -0.151 115.121 115.700 -0.714 0.000 2.365 197 S HA -0.180 4.287 4.470 -0.006 0.000 0.225 197 S C 1.853 176.246 174.600 -0.346 0.000 1.039 197 S CA 1.386 59.052 58.200 -0.891 0.000 1.033 197 S CB -0.124 62.515 63.200 -0.936 0.000 0.887 197 S HN 0.149 nan 8.310 nan 0.000 0.447 198 K N 0.686 120.969 120.400 -0.194 0.000 2.057 198 K HA 0.045 4.361 4.320 -0.006 0.000 0.206 198 K C 2.193 178.817 176.600 0.040 0.000 1.050 198 K CA 1.213 57.493 56.287 -0.011 0.000 0.935 198 K CB -0.634 31.893 32.500 0.045 0.000 0.715 198 K HN 0.489 nan 8.250 nan 0.000 0.439 199 M N 0.365 119.966 119.600 0.001 0.000 2.086 199 M HA -0.164 4.313 4.480 -0.006 0.000 0.261 199 M C 2.273 178.639 176.300 0.110 0.000 1.067 199 M CA 1.338 56.684 55.300 0.077 0.000 1.116 199 M CB -0.365 32.449 32.600 0.356 0.000 1.348 199 M HN -0.165 nan 8.290 nan 0.000 0.407 200 V N 0.209 120.075 119.914 -0.080 0.000 2.343 200 V HA -0.254 3.863 4.120 -0.006 0.000 0.247 200 V C 2.254 178.323 176.094 -0.041 0.000 1.051 200 V CA 2.204 64.346 62.300 -0.263 0.000 1.036 200 V CB -0.746 30.910 31.823 -0.280 0.000 0.654 200 V HN 0.464 nan 8.190 nan 0.000 0.451 201 E N 0.486 120.606 120.200 -0.132 0.000 2.038 201 E HA -0.223 4.123 4.350 -0.006 0.000 0.195 201 E C 1.726 178.121 176.600 -0.342 0.000 1.000 201 E CA 2.082 58.303 56.400 -0.299 0.000 0.803 201 E CB -0.316 29.055 29.700 -0.547 0.000 0.750 201 E HN 0.580 nan 8.360 nan 0.000 0.448 202 F N -0.870 119.073 119.950 -0.013 0.000 2.754 202 F HA 0.261 4.785 4.527 -0.005 0.000 0.297 202 F C 1.550 177.325 175.800 -0.042 0.000 1.122 202 F CA 0.329 58.308 58.000 -0.036 0.000 1.400 202 F CB 0.362 39.311 39.000 -0.086 0.000 1.117 202 F HN 0.008 nan 8.300 nan 0.000 0.587 203 L N -2.344 118.973 121.223 0.156 0.000 2.781 203 L HA 0.251 4.587 4.340 -0.006 0.000 0.245 203 L C -0.486 176.355 176.870 -0.049 0.000 1.118 203 L CA 0.007 54.864 54.840 0.029 0.000 0.918 203 L CB 0.220 42.242 42.059 -0.061 0.000 1.246 203 L HN -0.186 nan 8.230 nan 0.000 0.526 204 F N 0.153 120.032 119.950 -0.117 0.000 2.470 204 F HA 0.323 4.845 4.527 -0.007 0.000 0.329 204 F C 0.726 176.521 175.800 -0.008 0.000 1.072 204 F CA -1.363 56.575 58.000 -0.104 0.000 0.989 204 F CB 0.739 39.644 39.000 -0.159 0.000 1.193 204 F HN -0.027 nan 8.300 nan 0.000 0.481 205 D N 0.274 120.798 120.400 0.206 0.000 2.737 205 D HA -0.193 4.443 4.640 -0.006 0.000 0.233 205 D C 1.331 177.683 176.300 0.088 0.000 1.155 205 D CA 1.342 55.437 54.000 0.158 0.000 0.667 205 D CB -0.975 39.944 40.800 0.198 0.000 1.060 205 D HN 0.760 nan 8.370 nan 0.000 0.427 206 T N -4.546 110.038 114.554 0.051 0.000 3.057 206 T HA 0.338 4.685 4.350 -0.006 0.000 0.254 206 T C 1.764 176.478 174.700 0.023 0.000 1.094 206 T CA 1.181 63.300 62.100 0.033 0.000 1.088 206 T CB 0.837 69.718 68.868 0.021 0.000 0.934 206 T HN 0.582 nan 8.240 nan 0.000 0.497 207 G N 1.240 110.051 108.800 0.019 0.000 2.179 207 G HA2 -0.211 3.745 3.960 -0.006 0.000 0.260 207 G HA3 -0.211 3.745 3.960 -0.006 0.000 0.260 207 G C -0.022 174.880 174.900 0.003 0.000 0.977 207 G CA 0.439 45.548 45.100 0.015 0.000 0.641 207 G HN 0.632 nan 8.290 nan 0.000 0.533 208 L N -0.273 120.947 121.223 -0.006 0.000 2.416 208 L HA 0.519 4.855 4.340 -0.006 0.000 0.263 208 L C 0.606 177.460 176.870 -0.028 0.000 1.065 208 L CA -1.108 53.724 54.840 -0.013 0.000 0.798 208 L CB 0.836 42.887 42.059 -0.013 0.000 1.267 208 L HN 0.100 nan 8.230 nan 0.000 0.467 209 N N 1.544 120.227 118.700 -0.028 0.000 2.521 209 N HA 0.386 5.122 4.740 -0.006 0.000 0.236 209 N C -1.160 174.321 175.510 -0.047 0.000 1.067 209 N CA -0.002 53.027 53.050 -0.035 0.000 0.939 209 N CB 0.005 38.477 38.487 -0.025 0.000 1.201 209 N HN 0.370 nan 8.380 nan 0.000 0.511 210 I N 1.081 121.607 120.570 -0.073 0.000 2.530 210 I HA 0.359 4.526 4.170 -0.006 0.000 0.297 210 I C 0.068 176.119 176.117 -0.109 0.000 1.011 210 I CA -0.912 60.333 61.300 -0.092 0.000 1.107 210 I CB 2.073 39.996 38.000 -0.128 0.000 1.285 210 I HN 0.399 nan 8.210 nan 0.000 0.436 211 E N 4.680 124.839 120.200 -0.069 0.000 2.222 211 E HA 0.381 4.728 4.350 -0.006 0.000 0.267 211 E C -1.854 174.753 176.600 0.012 0.000 0.884 211 E CA -0.619 55.761 56.400 -0.034 0.000 0.764 211 E CB 2.009 31.730 29.700 0.034 0.000 1.169 211 E HN 0.393 nan 8.360 nan 0.000 0.413 212 F N 6.826 126.608 119.950 -0.280 0.000 2.366 212 F HA 0.370 4.894 4.527 -0.004 0.000 0.366 212 F C -1.415 174.354 175.800 -0.052 0.000 1.096 212 F CA -1.461 56.359 58.000 -0.301 0.000 1.060 212 F CB 0.148 38.566 39.000 -0.969 0.000 1.282 212 F HN 0.386 nan 8.300 nan 0.000 0.450 213 F N 3.094 123.227 119.950 0.304 0.000 2.450 213 F HA 0.984 5.507 4.527 -0.006 0.000 0.328 213 F C 0.301 176.312 175.800 0.352 0.000 1.068 213 F CA -0.428 57.726 58.000 0.257 0.000 1.007 213 F CB 0.911 39.978 39.000 0.111 0.000 1.251 213 F HN 0.811 nan 8.300 nan 0.000 0.492 214 G N 1.580 110.626 108.800 0.410 0.000 2.306 214 G HA2 -0.169 3.788 3.960 -0.006 0.000 0.262 214 G HA3 -0.169 3.788 3.960 -0.006 0.000 0.262 214 G C -0.575 174.486 174.900 0.268 0.000 1.263 214 G CA -0.448 44.818 45.100 0.277 0.000 1.088 214 G HN 0.792 nan 8.290 nan 0.000 0.489 215 N N 1.264 120.103 118.700 0.231 0.000 2.314 215 N HA 0.367 5.104 4.740 -0.006 0.000 0.200 215 N C 0.928 176.542 175.510 0.174 0.000 1.135 215 N CA 0.837 53.997 53.050 0.183 0.000 0.835 215 N CB 0.343 38.923 38.487 0.153 0.000 0.989 215 N HN 0.939 nan 8.380 nan 0.000 0.478 216 A N 0.797 123.751 122.820 0.224 0.000 2.340 216 A HA 0.537 4.854 4.320 -0.006 0.000 0.268 216 A C 0.245 177.805 177.584 -0.039 0.000 1.100 216 A CA -0.138 51.982 52.037 0.140 0.000 0.803 216 A CB 0.746 19.809 19.000 0.105 0.000 1.043 216 A HN 0.202 nan 8.150 nan 0.000 0.488 217 R N 0.439 120.784 120.500 -0.258 0.000 2.744 217 R HA 0.291 4.628 4.340 -0.006 0.000 0.279 217 R C 0.442 176.312 176.300 -0.718 0.000 0.977 217 R CA -0.687 55.120 56.100 -0.488 0.000 0.906 217 R CB 1.744 31.893 30.300 -0.253 0.000 1.197 217 R HN 0.962 nan 8.270 nan 0.000 0.463 218 E N 2.289 121.912 120.200 -0.962 0.000 2.097 218 E HA -0.273 4.074 4.350 -0.006 0.000 0.196 218 E C 1.235 177.790 176.600 -0.074 0.000 1.000 218 E CA 1.986 58.002 56.400 -0.639 0.000 0.804 218 E CB 0.220 29.698 29.700 -0.368 0.000 0.740 218 E HN 0.485 nan 8.360 nan 0.000 0.454 219 K N 0.095 120.431 120.400 -0.108 0.000 2.281 219 K HA -0.214 4.103 4.320 -0.006 0.000 0.203 219 K C 1.826 178.365 176.600 -0.101 0.000 1.046 219 K CA 1.555 57.820 56.287 -0.037 0.000 0.938 219 K CB -0.129 32.328 32.500 -0.070 0.000 0.737 219 K HN 0.183 nan 8.250 nan 0.000 0.458 220 Q N 0.065 119.683 119.800 -0.304 0.000 2.297 220 Q HA 0.002 4.338 4.340 -0.006 0.000 0.204 220 Q C -0.265 175.285 176.000 -0.750 0.000 0.962 220 Q CA 0.545 55.890 55.803 -0.764 0.000 0.879 220 Q CB 0.030 27.845 28.738 -1.538 0.000 0.947 220 Q HN 0.284 nan 8.270 nan 0.000 0.462 221 F N 1.800 121.621 119.950 -0.215 0.000 2.515 221 F HA 0.146 4.668 4.527 -0.007 0.000 0.353 221 F C 0.799 176.795 175.800 0.326 0.000 1.213 221 F CA -0.102 57.976 58.000 0.130 0.000 1.194 221 F CB 0.262 39.306 39.000 0.073 0.000 1.488 221 F HN -0.041 nan 8.300 nan 0.000 0.619 222 K N -0.231 120.333 120.400 0.273 0.000 2.564 222 K HA 0.133 4.449 4.320 -0.006 0.000 0.201 222 K C 0.000 176.678 176.600 0.129 0.000 1.086 222 K CA -0.506 55.890 56.287 0.182 0.000 1.062 222 K CB 0.271 32.819 32.500 0.080 0.000 0.849 222 K HN 0.197 nan 8.250 nan 0.000 0.529 223 N N 3.734 122.546 118.700 0.186 0.000 2.431 223 N HA 0.043 4.780 4.740 -0.006 0.000 0.265 223 N C -1.388 174.123 175.510 0.003 0.000 1.184 223 N CA -1.353 51.753 53.050 0.093 0.000 0.943 223 N CB 1.186 39.775 38.487 0.171 0.000 1.080 223 N HN 0.073 nan 8.380 nan 0.000 0.477 224 P HA -0.145 nan 4.420 nan 0.000 0.223 224 P C 0.834 178.036 177.300 -0.163 0.000 1.144 224 P CA 1.077 64.122 63.100 -0.092 0.000 0.783 224 P CB 0.412 32.063 31.700 -0.082 0.000 0.771 225 K N -0.781 119.419 120.400 -0.333 0.000 2.366 225 K HA -0.070 4.246 4.320 -0.006 0.000 0.198 225 K C 0.003 176.253 176.600 -0.583 0.000 1.044 225 K CA 0.619 56.581 56.287 -0.542 0.000 0.973 225 K CB 0.030 32.033 32.500 -0.828 0.000 0.767 225 K HN 0.097 nan 8.250 nan 0.000 0.475 226 Y N 1.672 122.005 120.300 0.055 0.000 2.562 226 Y HA 0.325 4.871 4.550 -0.005 0.000 0.363 226 Y C -2.422 173.560 175.900 0.137 0.000 0.991 226 Y CA -3.627 54.518 58.100 0.076 0.000 1.121 226 Y CB 0.201 38.708 38.460 0.078 0.000 1.159 226 Y HN 0.033 nan 8.280 nan 0.000 0.651 227 P HA 0.085 nan 4.420 nan 0.000 0.272 227 P C -0.291 177.137 177.300 0.214 0.000 1.223 227 P CA 0.265 63.417 63.100 0.086 0.000 0.784 227 P CB 1.399 33.096 31.700 -0.004 0.000 0.923 228 W N -0.184 121.142 121.300 0.042 0.000 3.066 228 W HA 0.370 5.030 4.660 0.001 0.000 0.330 228 W C -1.090 175.496 176.519 0.112 0.000 1.253 228 W CA -0.788 56.608 57.345 0.086 0.000 1.187 228 W CB 0.679 30.202 29.460 0.105 0.000 1.434 228 W HN 0.174 nan 8.180 nan 0.000 0.572 229 T N 0.345 115.129 114.554 0.384 0.000 3.075 229 T HA 0.087 4.434 4.350 -0.006 0.000 0.251 229 T C 0.078 175.045 174.700 0.446 0.000 0.979 229 T CA 0.429 62.647 62.100 0.197 0.000 1.033 229 T CB 0.283 69.216 68.868 0.109 0.000 1.104 229 T HN 0.046 nan 8.240 nan 0.000 0.473 230 K N 2.032 122.725 120.400 0.488 0.000 2.206 230 K HA 0.822 5.139 4.320 -0.006 0.000 0.264 230 K C -0.612 176.168 176.600 0.299 0.000 0.967 230 K CA -0.402 56.097 56.287 0.352 0.000 0.844 230 K CB 1.856 34.460 32.500 0.173 0.000 1.099 230 K HN 0.286 nan 8.250 nan 0.000 0.441 231 A N 4.081 126.937 122.820 0.061 0.000 2.322 231 A HA 0.775 5.092 4.320 -0.006 0.000 0.327 231 A C -2.280 175.000 177.584 -0.506 0.000 1.134 231 A CA -1.448 50.245 52.037 -0.572 0.000 0.831 231 A CB 0.516 19.201 19.000 -0.525 0.000 1.288 231 A HN 0.488 nan 8.150 nan 0.000 0.472 232 P HA 0.317 nan 4.420 nan 0.000 0.277 232 P C -0.667 176.411 177.300 -0.370 0.000 1.271 232 P CA -0.300 62.486 63.100 -0.523 0.000 0.795 232 P CB 0.591 31.910 31.700 -0.635 0.000 1.101 233 V N 1.262 121.037 119.914 -0.230 0.000 2.405 233 V HA 0.084 4.201 4.120 -0.006 0.000 0.264 233 V C 0.279 176.306 176.094 -0.111 0.000 1.048 233 V CA 0.128 62.375 62.300 -0.089 0.000 0.966 233 V CB -1.273 30.529 31.823 -0.035 0.000 1.015 233 V HN 0.291 nan 8.190 nan 0.000 0.477 234 F N 4.103 124.026 119.950 -0.044 0.000 2.420 234 F HA 0.490 5.014 4.527 -0.005 0.000 0.352 234 F C 0.989 176.821 175.800 0.052 0.000 1.108 234 F CA -0.117 57.880 58.000 -0.005 0.000 1.162 234 F CB 1.400 40.337 39.000 -0.106 0.000 1.118 234 F HN 0.577 nan 8.300 nan 0.000 0.510 235 T N 0.074 114.782 114.554 0.256 0.000 2.926 235 T HA 0.774 5.121 4.350 -0.006 0.000 0.289 235 T C 0.333 175.179 174.700 0.244 0.000 1.054 235 T CA -0.877 61.348 62.100 0.208 0.000 1.015 235 T CB 1.442 70.406 68.868 0.161 0.000 1.167 235 T HN 0.693 nan 8.240 nan 0.000 0.526 236 G N 0.436 109.345 108.800 0.183 0.000 2.683 236 G HA2 0.424 4.380 3.960 -0.006 0.000 0.260 236 G HA3 0.424 4.380 3.960 -0.006 0.000 0.260 236 G C -0.174 174.865 174.900 0.232 0.000 1.238 236 G CA -0.924 44.283 45.100 0.178 0.000 0.934 236 G HN 1.080 nan 8.290 nan 0.000 0.534 237 K N -1.204 119.318 120.400 0.204 0.000 2.154 237 K HA 0.549 4.865 4.320 -0.006 0.000 0.264 237 K C 0.018 176.737 176.600 0.198 0.000 1.008 237 K CA -0.491 55.939 56.287 0.239 0.000 0.937 237 K CB 1.308 33.921 32.500 0.188 0.000 1.002 237 K HN 0.559 nan 8.250 nan 0.000 0.469 238 I N -2.514 118.195 120.570 0.231 0.000 3.002 238 I HA 0.493 4.660 4.170 -0.006 0.000 0.310 238 I C -2.731 173.486 176.117 0.168 0.000 1.087 238 I CA -3.319 58.069 61.300 0.148 0.000 1.017 238 I CB 1.798 39.837 38.000 0.066 0.000 1.226 238 I HN 0.420 nan 8.210 nan 0.000 0.443 239 P HA 0.136 nan 4.420 nan 0.000 0.266 239 P C 0.602 178.024 177.300 0.203 0.000 1.195 239 P CA -0.247 62.960 63.100 0.179 0.000 0.768 239 P CB 0.628 32.411 31.700 0.139 0.000 0.838 240 M N 3.407 123.182 119.600 0.291 0.000 2.149 240 M HA -0.220 4.257 4.480 -0.006 0.000 0.261 240 M C 1.476 177.944 176.300 0.280 0.000 1.064 240 M CA 1.899 57.392 55.300 0.323 0.000 1.102 240 M CB -0.334 32.543 32.600 0.461 0.000 1.369 240 M HN 0.340 nan 8.290 nan 0.000 0.408 241 N N -0.013 118.810 118.700 0.205 0.000 2.519 241 N HA -0.169 4.567 4.740 -0.006 0.000 0.186 241 N C 0.962 176.488 175.510 0.027 0.000 1.062 241 N CA 1.090 54.188 53.050 0.080 0.000 0.910 241 N CB -0.368 37.960 38.487 -0.266 0.000 0.958 241 N HN 0.434 nan 8.380 nan 0.000 0.445 242 M N 0.204 119.825 119.600 0.035 0.000 2.333 242 M HA 0.174 4.650 4.480 -0.006 0.000 0.257 242 M C 1.539 177.837 176.300 -0.004 0.000 1.078 242 M CA -0.169 55.126 55.300 -0.007 0.000 1.005 242 M CB 0.102 32.686 32.600 -0.026 0.000 1.444 242 M HN -0.096 nan 8.290 nan 0.000 0.496 243 V N 0.014 119.967 119.914 0.065 0.000 2.332 243 V HA -0.246 3.871 4.120 -0.006 0.000 0.248 243 V C 2.364 178.490 176.094 0.054 0.000 1.055 243 V CA 2.023 64.388 62.300 0.109 0.000 1.038 243 V CB -0.728 31.203 31.823 0.180 0.000 0.651 243 V HN 0.439 nan 8.190 nan 0.000 0.450 244 S N -0.819 114.896 115.700 0.026 0.000 2.383 244 S HA -0.158 4.309 4.470 -0.006 0.000 0.227 244 S C 1.974 176.554 174.600 -0.032 0.000 1.026 244 S CA 1.080 59.283 58.200 0.005 0.000 0.981 244 S CB -0.254 62.941 63.200 -0.008 0.000 0.818 244 S HN 0.587 nan 8.310 nan 0.000 0.472 245 E N 1.173 121.338 120.200 -0.057 0.000 2.150 245 E HA -0.070 4.276 4.350 -0.006 0.000 0.193 245 E C 1.992 178.526 176.600 -0.108 0.000 0.985 245 E CA 0.830 57.183 56.400 -0.078 0.000 0.814 245 E CB -0.198 29.453 29.700 -0.082 0.000 0.752 245 E HN 0.289 nan 8.360 nan 0.000 0.466 246 K N 1.337 121.642 120.400 -0.158 0.000 2.031 246 K HA -0.043 4.274 4.320 -0.006 0.000 0.205 246 K C 1.664 178.132 176.600 -0.221 0.000 1.049 246 K CA 1.062 57.169 56.287 -0.299 0.000 0.939 246 K CB -0.195 31.929 32.500 -0.627 0.000 0.717 246 K HN -0.073 nan 8.250 nan 0.000 0.438 247 N N 0.388 119.033 118.700 -0.092 0.000 2.149 247 N HA -0.118 4.618 4.740 -0.006 0.000 0.188 247 N C 1.531 177.028 175.510 -0.022 0.000 1.019 247 N CA 1.445 54.499 53.050 0.007 0.000 0.857 247 N CB -0.460 38.055 38.487 0.045 0.000 0.997 247 N HN 0.148 nan 8.380 nan 0.000 0.426 248 S N 1.169 116.847 115.700 -0.036 0.000 2.493 248 S HA -0.107 4.360 4.470 -0.006 0.000 0.243 248 S C 1.600 176.177 174.600 -0.038 0.000 0.991 248 S CA 0.683 58.866 58.200 -0.028 0.000 0.957 248 S CB -0.154 63.027 63.200 -0.031 0.000 0.756 248 S HN 0.481 nan 8.310 nan 0.000 0.521 249 Q N 0.324 120.089 119.800 -0.058 0.000 2.436 249 Q HA 0.182 4.519 4.340 -0.006 0.000 0.209 249 Q C 0.669 176.645 176.000 -0.040 0.000 0.965 249 Q CA 0.560 56.329 55.803 -0.056 0.000 0.910 249 Q CB -0.040 28.652 28.738 -0.078 0.000 0.980 249 Q HN 0.518 nan 8.270 nan 0.000 0.491 250 A N 0.212 123.013 122.820 -0.031 0.000 2.311 250 A HA 0.337 4.654 4.320 -0.006 0.000 0.334 250 A C 0.741 178.308 177.584 -0.027 0.000 1.139 250 A CA -0.637 51.385 52.037 -0.026 0.000 0.830 250 A CB 0.777 19.767 19.000 -0.017 0.000 1.234 250 A HN 0.023 nan 8.150 nan 0.000 0.483 251 I N 0.290 120.841 120.570 -0.031 0.000 2.226 251 I HA -0.072 4.095 4.170 -0.006 0.000 0.245 251 I C 1.348 177.438 176.117 -0.044 0.000 1.100 251 I CA 2.202 63.480 61.300 -0.036 0.000 1.374 251 I CB -1.230 36.748 38.000 -0.036 0.000 1.057 251 I HN 0.695 nan 8.210 nan 0.000 0.413 252 A N -0.295 122.498 122.820 -0.044 0.000 2.556 252 A HA 0.832 5.148 4.320 -0.006 0.000 0.294 252 A C -1.029 176.527 177.584 -0.046 0.000 1.091 252 A CA -0.156 51.849 52.037 -0.054 0.000 0.704 252 A CB 1.721 20.678 19.000 -0.072 0.000 1.300 252 A HN 0.158 nan 8.150 nan 0.000 0.406 253 A N 0.546 123.332 122.820 -0.056 0.000 2.371 253 A HA 0.672 4.989 4.320 -0.006 0.000 0.311 253 A C -1.020 176.508 177.584 -0.094 0.000 1.068 253 A CA -0.479 51.525 52.037 -0.054 0.000 0.744 253 A CB 1.047 20.023 19.000 -0.040 0.000 1.239 253 A HN 1.670 nan 8.150 nan 0.000 0.435 254 L N 3.182 124.356 121.223 -0.082 0.000 2.349 254 L HA 0.507 4.844 4.340 -0.006 0.000 0.275 254 L C -0.778 176.008 176.870 -0.140 0.000 1.115 254 L CA -0.046 54.715 54.840 -0.132 0.000 0.820 254 L CB 0.525 42.510 42.059 -0.123 0.000 1.135 254 L HN 0.524 nan 8.230 nan 0.000 0.445 255 I N 7.320 127.725 120.570 -0.275 0.000 2.382 255 I HA 0.394 4.561 4.170 -0.006 0.000 0.285 255 I C -0.081 175.739 176.117 -0.495 0.000 1.007 255 I CA -0.240 60.834 61.300 -0.377 0.000 1.142 255 I CB 0.705 38.456 38.000 -0.415 0.000 1.289 255 I HN 0.629 nan 8.210 nan 0.000 0.453 256 I N 2.351 122.658 120.570 -0.439 0.000 3.074 256 I HA 1.039 5.206 4.170 -0.006 0.000 0.310 256 I C -0.139 175.757 176.117 -0.368 0.000 1.153 256 I CA -0.772 60.296 61.300 -0.386 0.000 0.993 256 I CB 2.649 40.532 38.000 -0.196 0.000 1.237 256 I HN 0.478 nan 8.210 nan 0.000 0.443 257 G N 0.946 109.670 108.800 -0.126 0.000 2.727 257 G HA2 0.481 4.438 3.960 -0.006 0.000 0.289 257 G HA3 0.481 4.438 3.960 -0.006 0.000 0.289 257 G C -1.887 173.034 174.900 0.036 0.000 1.418 257 G CA -0.560 44.612 45.100 0.120 0.000 0.818 257 G HN 0.610 nan 8.290 nan 0.000 0.486 258 D N -0.365 119.891 120.400 -0.239 0.000 2.368 258 D HA 0.235 4.871 4.640 -0.006 0.000 0.240 258 D C 1.413 177.600 176.300 -0.190 0.000 1.169 258 D CA -0.387 53.372 54.000 -0.402 0.000 0.906 258 D CB 1.615 41.894 40.800 -0.868 0.000 1.187 258 D HN 0.378 nan 8.370 nan 0.000 0.435 259 K N 0.982 121.303 120.400 -0.132 0.000 2.044 259 K HA -0.175 4.142 4.320 -0.006 0.000 0.210 259 K C 0.913 177.512 176.600 -0.002 0.000 1.049 259 K CA 1.653 57.920 56.287 -0.033 0.000 0.927 259 K CB -0.251 32.229 32.500 -0.034 0.000 0.713 259 K HN 0.392 nan 8.250 nan 0.000 0.443 260 N N -0.959 117.705 118.700 -0.062 0.000 2.571 260 N HA -0.085 4.651 4.740 -0.006 0.000 0.189 260 N C 0.435 176.064 175.510 0.199 0.000 1.154 260 N CA 0.042 53.115 53.050 0.038 0.000 0.907 260 N CB 0.075 38.573 38.487 0.019 0.000 0.977 260 N HN 0.180 nan 8.380 nan 0.000 0.449 261 Y N 0.682 120.970 120.300 -0.020 0.000 2.476 261 Y HA 0.156 4.703 4.550 -0.005 0.000 0.283 261 Y C 0.584 176.490 175.900 0.010 0.000 1.109 261 Y CA -0.354 57.764 58.100 0.030 0.000 1.246 261 Y CB -0.405 38.115 38.460 0.100 0.000 1.068 261 Y HN -0.039 nan 8.280 nan 0.000 0.552 262 N N 2.525 121.331 118.700 0.177 0.000 2.359 262 N HA -0.102 4.634 4.740 -0.006 0.000 0.261 262 N C 0.012 175.473 175.510 -0.081 0.000 1.267 262 N CA 0.878 53.930 53.050 0.004 0.000 0.864 262 N CB 0.044 38.581 38.487 0.084 0.000 1.063 262 N HN 0.192 nan 8.380 nan 0.000 0.474 263 D N -0.104 120.158 120.400 -0.229 0.000 2.882 263 D HA -0.219 4.417 4.640 -0.006 0.000 0.229 263 D C 0.595 176.822 176.300 -0.121 0.000 1.167 263 D CA 1.051 54.949 54.000 -0.170 0.000 0.759 263 D CB -0.753 39.993 40.800 -0.090 0.000 1.088 263 D HN 0.685 nan 8.370 nan 0.000 0.425 264 N N -1.470 117.172 118.700 -0.097 0.000 2.995 264 N HA 0.068 4.805 4.740 -0.006 0.000 0.254 264 N C -0.515 174.995 175.510 0.001 0.000 0.967 264 N CA 0.225 53.278 53.050 0.006 0.000 1.054 264 N CB 0.224 38.833 38.487 0.203 0.000 1.615 264 N HN -0.021 nan 8.380 nan 0.000 0.766 265 F N 1.623 121.469 119.950 -0.173 0.000 2.399 265 F HA 0.513 5.037 4.527 -0.005 0.000 0.334 265 F C 0.323 176.001 175.800 -0.203 0.000 1.097 265 F CA -0.665 57.207 58.000 -0.213 0.000 1.076 265 F CB 1.029 39.719 39.000 -0.516 0.000 1.162 265 F HN -0.031 nan 8.300 nan 0.000 0.495 266 I N 2.325 122.929 120.570 0.057 0.000 2.377 266 I HA 0.294 4.461 4.170 -0.006 0.000 0.293 266 I C 0.175 176.340 176.117 0.080 0.000 0.987 266 I CA -0.392 60.934 61.300 0.044 0.000 1.185 266 I CB 1.552 39.555 38.000 0.005 0.000 1.341 266 I HN 0.611 nan 8.210 nan 0.000 0.455 267 T N 3.020 117.610 114.554 0.060 0.000 2.949 267 T HA 0.545 4.892 4.350 -0.006 0.000 0.287 267 T C 1.403 176.066 174.700 -0.062 0.000 1.034 267 T CA -0.787 61.316 62.100 0.005 0.000 1.018 267 T CB 1.636 70.498 68.868 -0.010 0.000 1.135 267 T HN 0.391 nan 8.240 nan 0.000 0.532 268 L N 0.573 121.777 121.223 -0.031 0.000 2.043 268 L HA -0.183 4.153 4.340 -0.006 0.000 0.212 268 L C 3.151 179.976 176.870 -0.075 0.000 1.075 268 L CA 2.022 56.837 54.840 -0.041 0.000 0.752 268 L CB -0.542 41.482 42.059 -0.058 0.000 0.891 268 L HN 0.790 nan 8.230 nan 0.000 0.432 269 R N -0.597 119.826 120.500 -0.128 0.000 2.152 269 R HA -0.116 4.221 4.340 -0.006 0.000 0.232 269 R C 1.909 178.082 176.300 -0.212 0.000 1.117 269 R CA 1.380 57.377 56.100 -0.173 0.000 0.981 269 R CB -0.953 29.196 30.300 -0.251 0.000 0.870 269 R HN 0.146 nan 8.270 nan 0.000 0.451 270 V N 0.767 120.496 119.914 -0.307 0.000 2.295 270 V HA -0.222 3.895 4.120 -0.006 0.000 0.246 270 V C 1.958 177.781 176.094 -0.453 0.000 1.049 270 V CA 2.090 64.117 62.300 -0.456 0.000 1.024 270 V CB -0.648 30.775 31.823 -0.667 0.000 0.648 270 V HN 0.445 nan 8.190 nan 0.000 0.447 271 W N 0.178 121.397 121.300 -0.136 0.000 2.418 271 W HA -0.049 4.608 4.660 -0.005 0.000 0.292 271 W C 2.484 178.948 176.519 -0.091 0.000 1.213 271 W CA 0.757 58.007 57.345 -0.158 0.000 1.283 271 W CB -0.271 29.030 29.460 -0.265 0.000 1.119 271 W HN 0.228 nan 8.180 nan 0.000 0.542 272 E N -0.290 119.967 120.200 0.095 0.000 2.150 272 E HA -0.137 4.210 4.350 -0.006 0.000 0.193 272 E C 1.913 178.540 176.600 0.045 0.000 0.985 272 E CA 1.638 58.078 56.400 0.066 0.000 0.814 272 E CB -0.327 29.386 29.700 0.021 0.000 0.752 272 E HN 0.184 nan 8.360 nan 0.000 0.466 273 T N 0.944 115.493 114.554 -0.009 0.000 2.894 273 T HA -0.050 4.297 4.350 -0.006 0.000 0.258 273 T C 1.828 176.547 174.700 0.032 0.000 1.043 273 T CA 0.582 62.672 62.100 -0.016 0.000 1.141 273 T CB -0.084 68.731 68.868 -0.087 0.000 0.873 273 T HN 0.109 nan 8.240 nan 0.000 0.449 274 M N 1.166 120.779 119.600 0.022 0.000 2.149 274 M HA -0.098 4.379 4.480 -0.006 0.000 0.261 274 M C 2.239 178.684 176.300 0.241 0.000 1.064 274 M CA 1.638 56.988 55.300 0.083 0.000 1.102 274 M CB -0.198 32.430 32.600 0.046 0.000 1.369 274 M HN 0.299 nan 8.290 nan 0.000 0.408 275 A N -0.336 122.620 122.820 0.227 0.000 2.119 275 A HA 0.031 4.348 4.320 -0.006 0.000 0.216 275 A C 1.329 178.989 177.584 0.125 0.000 1.152 275 A CA 0.759 52.926 52.037 0.216 0.000 0.708 275 A CB -0.623 18.575 19.000 0.330 0.000 0.805 275 A HN 0.630 nan 8.150 nan 0.000 0.460 276 S N -0.675 115.115 115.700 0.150 0.000 2.641 276 S HA 0.224 4.691 4.470 -0.006 0.000 0.261 276 S C 0.427 175.137 174.600 0.184 0.000 1.257 276 S CA 0.365 58.626 58.200 0.103 0.000 0.983 276 S CB 0.751 63.984 63.200 0.054 0.000 0.990 276 S HN 0.227 nan 8.310 nan 0.000 0.572 277 D N -0.193 120.265 120.400 0.096 0.000 2.328 277 D HA 0.337 4.974 4.640 -0.006 0.000 0.221 277 D C 0.268 176.586 176.300 0.030 0.000 1.072 277 D CA 0.123 54.175 54.000 0.086 0.000 0.850 277 D CB -0.169 40.656 40.800 0.042 0.000 0.922 277 D HN 0.761 nan 8.370 nan 0.000 0.516 278 A N 0.095 122.930 122.820 0.025 0.000 2.301 278 A HA 0.527 4.844 4.320 -0.006 0.000 0.312 278 A C -0.117 177.460 177.584 -0.012 0.000 1.182 278 A CA -0.636 51.398 52.037 -0.005 0.000 0.826 278 A CB 1.165 20.160 19.000 -0.007 0.000 1.134 278 A HN 0.035 nan 8.150 nan 0.000 0.501 279 V N 3.918 123.810 119.914 -0.037 0.000 2.585 279 V HA 0.031 4.148 4.120 -0.006 0.000 0.296 279 V C 0.781 176.862 176.094 -0.021 0.000 1.035 279 V CA 0.232 62.512 62.300 -0.034 0.000 1.084 279 V CB 0.759 32.517 31.823 -0.108 0.000 0.953 279 V HN 0.944 nan 8.190 nan 0.000 0.483 280 M N 6.965 126.595 119.600 0.051 0.000 2.194 280 M HA 0.349 4.825 4.480 -0.006 0.000 0.347 280 M C -1.108 175.174 176.300 -0.030 0.000 1.439 280 M CA 0.067 55.363 55.300 -0.006 0.000 1.131 280 M CB 0.028 32.607 32.600 -0.035 0.000 1.733 280 M HN 0.510 nan 8.290 nan 0.000 0.467 281 L N 7.655 128.795 121.223 -0.138 0.000 2.294 281 L HA 0.515 4.851 4.340 -0.006 0.000 0.283 281 L C -0.824 175.872 176.870 -0.289 0.000 1.015 281 L CA -0.583 54.135 54.840 -0.203 0.000 0.831 281 L CB 1.305 43.255 42.059 -0.181 0.000 1.217 281 L HN 0.733 nan 8.230 nan 0.000 0.420 282 I N 1.935 122.285 120.570 -0.366 0.000 2.359 282 I HA 0.184 4.351 4.170 -0.006 0.000 0.294 282 I C 0.116 176.117 176.117 -0.194 0.000 0.987 282 I CA -0.632 60.464 61.300 -0.341 0.000 1.225 282 I CB 1.700 39.432 38.000 -0.447 0.000 1.366 282 I HN 0.489 nan 8.210 nan 0.000 0.466 283 D N 4.831 125.104 120.400 -0.211 0.000 2.401 283 D HA -0.072 4.565 4.640 -0.006 0.000 0.254 283 D C 1.096 177.524 176.300 0.213 0.000 1.192 283 D CA 0.261 54.192 54.000 -0.115 0.000 0.885 283 D CB 1.027 41.732 40.800 -0.158 0.000 1.147 283 D HN 0.572 nan 8.370 nan 0.000 0.478 284 E N 3.379 123.744 120.200 0.275 0.000 2.114 284 E HA -0.296 4.051 4.350 -0.006 0.000 0.199 284 E C 1.458 178.211 176.600 0.255 0.000 1.008 284 E CA 1.945 58.541 56.400 0.327 0.000 0.810 284 E CB -0.075 29.776 29.700 0.252 0.000 0.739 284 E HN 0.738 nan 8.360 nan 0.000 0.456 285 E N -1.436 118.899 120.200 0.226 0.000 2.160 285 E HA -0.196 4.151 4.350 -0.006 0.000 0.195 285 E C 1.686 178.414 176.600 0.215 0.000 0.991 285 E CA 0.998 57.509 56.400 0.185 0.000 0.810 285 E CB -0.297 29.509 29.700 0.176 0.000 0.742 285 E HN 0.424 nan 8.360 nan 0.000 0.466 286 F N 0.918 120.930 119.950 0.103 0.000 2.325 286 F HA -0.067 4.457 4.527 -0.005 0.000 0.299 286 F C 0.490 176.354 175.800 0.108 0.000 1.090 286 F CA 1.256 59.313 58.000 0.094 0.000 1.392 286 F CB 0.488 39.526 39.000 0.063 0.000 1.053 286 F HN -0.124 nan 8.300 nan 0.000 0.521 287 D N -0.564 119.933 120.400 0.162 0.000 2.823 287 D HA 0.081 4.718 4.640 -0.006 0.000 0.255 287 D C 0.953 177.315 176.300 0.103 0.000 1.257 287 D CA 0.604 54.647 54.000 0.072 0.000 0.803 287 D CB -0.087 40.849 40.800 0.227 0.000 1.384 287 D HN 0.140 nan 8.370 nan 0.000 0.541 288 T N -0.930 113.633 114.554 0.016 0.000 2.849 288 T HA -0.153 4.194 4.350 -0.006 0.000 0.270 288 T C 1.324 175.902 174.700 -0.203 0.000 1.066 288 T CA 0.795 62.861 62.100 -0.057 0.000 1.130 288 T CB 0.019 68.857 68.868 -0.050 0.000 0.864 288 T HN 0.046 nan 8.240 nan 0.000 0.481 289 K N 0.420 120.728 120.400 -0.152 0.000 2.374 289 K HA 0.138 4.455 4.320 -0.006 0.000 0.196 289 K C 0.009 176.519 176.600 -0.149 0.000 1.023 289 K CA -0.060 56.111 56.287 -0.194 0.000 1.103 289 K CB -0.503 31.932 32.500 -0.108 0.000 0.848 289 K HN 0.729 nan 8.250 nan 0.000 0.528 290 H N 0.820 119.736 119.070 -0.258 0.000 2.692 290 H HA -0.177 4.375 4.556 -0.006 0.000 0.316 290 H C 1.285 176.581 175.328 -0.053 0.000 1.176 290 H CA 0.466 56.340 56.048 -0.290 0.000 1.142 290 H CB -0.918 28.587 29.762 -0.429 0.000 1.475 290 H HN 0.368 nan 8.280 nan 0.000 0.423 291 R N 0.219 120.767 120.500 0.080 0.000 2.193 291 R HA 0.007 4.344 4.340 -0.006 0.000 0.213 291 R C 1.710 178.033 176.300 0.039 0.000 1.055 291 R CA 1.313 57.436 56.100 0.038 0.000 0.995 291 R CB 0.014 30.310 30.300 -0.006 0.000 0.893 291 R HN 0.431 nan 8.270 nan 0.000 0.459 292 I N 1.107 121.717 120.570 0.066 0.000 2.193 292 I HA -0.031 4.136 4.170 -0.006 0.000 0.240 292 I C 1.084 177.166 176.117 -0.057 0.000 1.084 292 I CA 1.195 62.481 61.300 -0.023 0.000 1.365 292 I CB 0.137 38.109 38.000 -0.046 0.000 1.064 292 I HN 0.069 nan 8.210 nan 0.000 0.410 293 I N 0.496 121.068 120.570 0.003 0.000 2.586 293 I HA 0.084 4.251 4.170 -0.006 0.000 0.288 293 I C -0.668 175.487 176.117 0.063 0.000 1.147 293 I CA -0.535 60.703 61.300 -0.104 0.000 1.047 293 I CB 1.792 39.501 38.000 -0.485 0.000 1.244 293 I HN -0.046 nan 8.210 nan 0.000 0.429 294 N N 5.023 123.752 118.700 0.048 0.000 3.193 294 N HA 0.038 4.775 4.740 -0.006 0.000 0.312 294 N C -1.062 174.527 175.510 0.132 0.000 1.261 294 N CA 0.462 53.574 53.050 0.102 0.000 1.208 294 N CB -0.007 38.520 38.487 0.067 0.000 1.471 294 N HN 0.443 nan 8.380 nan 0.000 0.548 295 D N 0.123 120.644 120.400 0.201 0.000 2.470 295 D HA 0.193 4.829 4.640 -0.006 0.000 0.233 295 D C 0.486 176.992 176.300 0.343 0.000 1.372 295 D CA -0.453 53.712 54.000 0.275 0.000 0.994 295 D CB 1.101 42.132 40.800 0.386 0.000 1.377 295 D HN 0.206 nan 8.370 nan 0.000 0.586 296 A N 3.986 126.946 122.820 0.234 0.000 2.084 296 A HA -0.197 4.119 4.320 -0.006 0.000 0.221 296 A C 1.912 179.624 177.584 0.213 0.000 1.161 296 A CA 1.158 53.320 52.037 0.208 0.000 0.653 296 A CB -0.226 18.898 19.000 0.206 0.000 0.802 296 A HN 0.631 nan 8.150 nan 0.000 0.457 297 R N -1.794 118.790 120.500 0.140 0.000 2.193 297 R HA -0.087 4.250 4.340 -0.006 0.000 0.229 297 R C 0.796 176.985 176.300 -0.185 0.000 1.110 297 R CA 1.260 57.329 56.100 -0.052 0.000 0.988 297 R CB -0.335 29.858 30.300 -0.177 0.000 0.871 297 R HN 0.602 nan 8.270 nan 0.000 0.458 298 F N -1.101 118.800 119.950 -0.082 0.000 2.797 298 F HA 0.115 4.638 4.527 -0.006 0.000 0.302 298 F C -0.001 175.481 175.800 -0.532 0.000 1.130 298 F CA 0.053 57.870 58.000 -0.305 0.000 1.387 298 F CB 0.183 38.934 39.000 -0.414 0.000 1.107 298 F HN -0.137 nan 8.300 nan 0.000 0.577 299 Y N -0.456 119.822 120.300 -0.037 0.000 2.429 299 Y HA 0.559 5.106 4.550 -0.006 0.000 0.342 299 Y C -0.062 175.828 175.900 -0.017 0.000 1.004 299 Y CA -2.063 56.001 58.100 -0.059 0.000 1.075 299 Y CB 1.595 39.974 38.460 -0.135 0.000 1.214 299 Y HN -0.279 nan 8.280 nan 0.000 0.455 300 V N -0.467 119.514 119.914 0.112 0.000 2.656 300 V HA 0.516 4.633 4.120 -0.006 0.000 0.307 300 V C -0.212 176.013 176.094 0.219 0.000 1.051 300 V CA -0.832 61.544 62.300 0.128 0.000 0.893 300 V CB 2.137 34.005 31.823 0.075 0.000 0.999 300 V HN 0.871 nan 8.190 nan 0.000 0.426 301 N N 2.555 121.401 118.700 0.242 0.000 2.405 301 N HA 0.076 4.813 4.740 -0.006 0.000 0.175 301 N C 0.033 175.722 175.510 0.299 0.000 1.051 301 N CA 1.141 54.343 53.050 0.253 0.000 0.899 301 N CB 0.284 38.867 38.487 0.159 0.000 1.000 301 N HN 0.996 nan 8.380 nan 0.000 0.451 302 N N -1.370 117.508 118.700 0.296 0.000 3.308 302 N HA 0.097 4.834 4.740 -0.006 0.000 0.276 302 N C 0.235 175.763 175.510 0.030 0.000 1.533 302 N CA -0.710 52.356 53.050 0.026 0.000 0.878 302 N CB 1.231 39.697 38.487 -0.036 0.000 1.566 302 N HN -0.317 nan 8.380 nan 0.000 0.546 303 R N -0.551 119.809 120.500 -0.233 0.000 2.096 303 R HA -0.103 4.234 4.340 -0.006 0.000 0.240 303 R C 1.595 177.912 176.300 0.028 0.000 1.139 303 R CA 2.205 58.249 56.100 -0.094 0.000 0.952 303 R CB -0.804 29.416 30.300 -0.132 0.000 0.854 303 R HN 0.662 nan 8.270 nan 0.000 0.436 304 A N 1.005 123.833 122.820 0.013 0.000 1.902 304 A HA -0.187 4.130 4.320 -0.006 0.000 0.217 304 A C 1.916 179.529 177.584 0.048 0.000 1.181 304 A CA 1.705 53.759 52.037 0.028 0.000 0.623 304 A CB -0.440 18.571 19.000 0.018 0.000 0.818 304 A HN 0.547 nan 8.150 nan 0.000 0.443 305 E N -0.837 119.408 120.200 0.074 0.000 2.150 305 E HA -0.148 4.199 4.350 -0.006 0.000 0.193 305 E C 1.934 178.584 176.600 0.083 0.000 0.985 305 E CA 1.049 57.496 56.400 0.080 0.000 0.814 305 E CB -0.228 29.536 29.700 0.106 0.000 0.752 305 E HN 0.532 nan 8.360 nan 0.000 0.466 306 L N 1.199 122.504 121.223 0.137 0.000 2.056 306 L HA -0.140 4.197 4.340 -0.006 0.000 0.207 306 L C 2.030 178.934 176.870 0.057 0.000 1.078 306 L CA 1.485 56.395 54.840 0.116 0.000 0.749 306 L CB -0.233 41.969 42.059 0.238 0.000 0.901 306 L HN 0.066 nan 8.230 nan 0.000 0.433 307 I N -0.223 120.381 120.570 0.057 0.000 2.179 307 I HA -0.290 3.876 4.170 -0.006 0.000 0.242 307 I C 2.080 178.205 176.117 0.013 0.000 1.088 307 I CA 1.503 62.821 61.300 0.029 0.000 1.357 307 I CB -0.601 37.415 38.000 0.027 0.000 1.051 307 I HN 0.311 nan 8.210 nan 0.000 0.409 308 D N 0.410 120.817 120.400 0.013 0.000 2.117 308 D HA -0.192 4.445 4.640 -0.006 0.000 0.197 308 D C 2.228 178.518 176.300 -0.016 0.000 0.987 308 D CA 1.100 55.098 54.000 -0.003 0.000 0.829 308 D CB -0.245 40.555 40.800 -0.001 0.000 0.961 308 D HN 0.103 nan 8.370 nan 0.000 0.460 309 R N 0.951 121.442 120.500 -0.016 0.000 2.081 309 R HA -0.076 4.260 4.340 -0.006 0.000 0.235 309 R C 2.185 178.456 176.300 -0.050 0.000 1.131 309 R CA 0.771 56.846 56.100 -0.043 0.000 0.960 309 R CB -0.763 29.505 30.300 -0.053 0.000 0.856 309 R HN 0.019 nan 8.270 nan 0.000 0.436 310 V N 1.380 121.274 119.914 -0.033 0.000 2.358 310 V HA -0.225 3.891 4.120 -0.006 0.000 0.246 310 V C 1.780 177.862 176.094 -0.019 0.000 1.047 310 V CA 1.993 64.273 62.300 -0.032 0.000 1.035 310 V CB -0.583 31.227 31.823 -0.021 0.000 0.658 310 V HN 0.386 nan 8.190 nan 0.000 0.452 311 N N -0.184 118.510 118.700 -0.009 0.000 2.188 311 N HA -0.134 4.603 4.740 -0.006 0.000 0.184 311 N C 1.852 177.374 175.510 0.019 0.000 1.018 311 N CA 0.971 54.026 53.050 0.008 0.000 0.858 311 N CB -0.195 38.294 38.487 0.004 0.000 0.989 311 N HN 0.475 nan 8.380 nan 0.000 0.426 312 E N 1.033 121.226 120.200 -0.013 0.000 2.077 312 E HA -0.065 4.282 4.350 -0.006 0.000 0.193 312 E C 2.198 178.804 176.600 0.011 0.000 0.989 312 E CA 0.435 56.824 56.400 -0.018 0.000 0.800 312 E CB -0.174 29.494 29.700 -0.053 0.000 0.746 312 E HN 0.386 nan 8.360 nan 0.000 0.452 313 L N 0.637 121.847 121.223 -0.021 0.000 2.093 313 L HA -0.147 4.190 4.340 -0.006 0.000 0.208 313 L C 2.385 179.250 176.870 -0.007 0.000 1.085 313 L CA 1.072 55.892 54.840 -0.034 0.000 0.755 313 L CB -0.227 41.791 42.059 -0.067 0.000 0.904 313 L HN 0.012 nan 8.230 nan 0.000 0.435 314 K N -1.264 119.141 120.400 0.010 0.000 2.228 314 K HA -0.144 4.173 4.320 -0.006 0.000 0.202 314 K C 2.011 178.628 176.600 0.028 0.000 1.051 314 K CA 0.674 56.967 56.287 0.009 0.000 0.960 314 K CB -0.192 32.314 32.500 0.010 0.000 0.743 314 K HN 0.347 nan 8.250 nan 0.000 0.458 315 H N 0.433 119.484 119.070 -0.032 0.000 2.502 315 H HA 0.066 4.619 4.556 -0.006 0.000 0.283 315 H C -0.195 175.116 175.328 -0.028 0.000 1.015 315 H CA 0.786 56.818 56.048 -0.026 0.000 1.298 315 H CB 0.551 30.298 29.762 -0.024 0.000 1.411 315 H HN -0.064 nan 8.280 nan 0.000 0.556 316 S N 0.427 116.185 115.700 0.096 0.000 2.745 316 S HA 0.195 4.662 4.470 -0.006 0.000 0.283 316 S C -0.179 174.419 174.600 -0.004 0.000 1.170 316 S CA -0.758 57.472 58.200 0.050 0.000 1.119 316 S CB 0.862 64.126 63.200 0.108 0.000 1.035 316 S HN 0.189 nan 8.310 nan 0.000 0.483 317 D N 2.834 123.217 120.400 -0.029 0.000 2.178 317 D HA -0.095 4.542 4.640 -0.006 0.000 0.201 317 D C 1.931 178.217 176.300 -0.024 0.000 0.980 317 D CA 1.041 55.023 54.000 -0.030 0.000 0.842 317 D CB 0.179 40.959 40.800 -0.034 0.000 0.948 317 D HN 0.436 nan 8.370 nan 0.000 0.472 318 V N 0.583 120.486 119.914 -0.017 0.000 2.343 318 V HA -0.207 3.909 4.120 -0.006 0.000 0.247 318 V C 2.235 178.318 176.094 -0.019 0.000 1.051 318 V CA 1.176 63.468 62.300 -0.013 0.000 1.036 318 V CB -0.405 31.415 31.823 -0.005 0.000 0.654 318 V HN 0.225 nan 8.190 nan 0.000 0.451 319 L N 0.264 121.475 121.223 -0.021 0.000 2.027 319 L HA -0.112 4.225 4.340 -0.006 0.000 0.206 319 L C 2.553 179.381 176.870 -0.069 0.000 1.074 319 L CA 2.055 56.870 54.840 -0.042 0.000 0.745 319 L CB -0.714 41.320 42.059 -0.041 0.000 0.898 319 L HN 0.173 nan 8.230 nan 0.000 0.433 320 R N -0.613 119.850 120.500 -0.063 0.000 2.073 320 R HA -0.154 4.183 4.340 -0.006 0.000 0.234 320 R C 2.198 178.457 176.300 -0.068 0.000 1.134 320 R CA 1.353 57.407 56.100 -0.077 0.000 0.952 320 R CB -0.077 30.188 30.300 -0.058 0.000 0.850 320 R HN 0.227 nan 8.270 nan 0.000 0.433 321 K N 0.642 121.015 120.400 -0.045 0.000 2.097 321 K HA -0.178 4.139 4.320 -0.006 0.000 0.206 321 K C 1.872 178.454 176.600 -0.030 0.000 1.049 321 K CA 1.325 57.592 56.287 -0.034 0.000 0.933 321 K CB -0.234 32.255 32.500 -0.018 0.000 0.717 321 K HN 0.430 nan 8.250 nan 0.000 0.442 322 E N 0.619 120.804 120.200 -0.025 0.000 2.051 322 E HA -0.142 4.205 4.350 -0.006 0.000 0.192 322 E C 1.989 178.596 176.600 0.011 0.000 0.991 322 E CA 0.976 57.373 56.400 -0.005 0.000 0.799 322 E CB 0.044 29.741 29.700 -0.006 0.000 0.748 322 E HN 0.217 nan 8.360 nan 0.000 0.449 323 M N 0.393 119.977 119.600 -0.026 0.000 2.175 323 M HA -0.142 4.335 4.480 -0.006 0.000 0.264 323 M C 2.419 178.779 176.300 0.101 0.000 1.063 323 M CA 1.092 56.410 55.300 0.031 0.000 1.119 323 M CB -0.141 32.277 32.600 -0.304 0.000 1.377 323 M HN 0.191 nan 8.290 nan 0.000 0.415 324 L N -1.012 120.171 121.223 -0.066 0.000 2.046 324 L HA -0.213 4.124 4.340 -0.006 0.000 0.208 324 L C 2.751 179.409 176.870 -0.354 0.000 1.077 324 L CA 1.203 55.881 54.840 -0.269 0.000 0.747 324 L CB -0.702 41.203 42.059 -0.257 0.000 0.896 324 L HN 0.320 nan 8.230 nan 0.000 0.432 325 S N 0.163 115.795 115.700 -0.113 0.000 2.370 325 S HA -0.168 4.299 4.470 -0.006 0.000 0.226 325 S C 1.955 176.572 174.600 0.029 0.000 1.033 325 S CA 1.221 59.416 58.200 -0.008 0.000 1.011 325 S CB -0.193 63.024 63.200 0.027 0.000 0.852 325 S HN 0.282 nan 8.310 nan 0.000 0.457 326 I N 1.923 122.523 120.570 0.050 0.000 2.163 326 I HA -0.244 3.922 4.170 -0.006 0.000 0.240 326 I C 2.824 178.930 176.117 -0.019 0.000 1.081 326 I CA 1.709 63.045 61.300 0.060 0.000 1.353 326 I CB -0.585 37.515 38.000 0.167 0.000 1.054 326 I HN 0.561 nan 8.210 nan 0.000 0.407 327 Q N 0.164 119.931 119.800 -0.056 0.000 2.170 327 Q HA -0.244 4.093 4.340 -0.006 0.000 0.203 327 Q C 1.980 178.016 176.000 0.060 0.000 0.976 327 Q CA 1.515 57.239 55.803 -0.131 0.000 0.858 327 Q CB -0.436 28.231 28.738 -0.118 0.000 0.907 327 Q HN 0.522 nan 8.270 nan 0.000 0.433 328 H N 0.898 119.984 119.070 0.026 0.000 2.389 328 H HA -0.053 4.500 4.556 -0.006 0.000 0.299 328 H C 1.394 176.742 175.328 0.034 0.000 1.081 328 H CA 1.519 57.594 56.048 0.046 0.000 1.345 328 H CB -0.346 29.447 29.762 0.051 0.000 1.393 328 H HN 0.564 nan 8.280 nan 0.000 0.520 329 D N 0.047 120.536 120.400 0.148 0.000 2.117 329 D HA -0.108 4.529 4.640 -0.006 0.000 0.198 329 D C 2.052 178.381 176.300 0.050 0.000 0.982 329 D CA 0.634 54.683 54.000 0.081 0.000 0.828 329 D CB 0.023 40.858 40.800 0.058 0.000 0.967 329 D HN 0.053 nan 8.370 nan 0.000 0.464 330 I N 0.835 121.422 120.570 0.028 0.000 2.286 330 I HA -0.170 3.997 4.170 -0.006 0.000 0.248 330 I C 2.473 178.622 176.117 0.054 0.000 1.115 330 I CA 0.778 62.085 61.300 0.012 0.000 1.392 330 I CB -1.124 36.844 38.000 -0.053 0.000 1.065 330 I HN 0.293 nan 8.210 nan 0.000 0.418 331 L N 0.815 122.088 121.223 0.084 0.000 2.017 331 L HA -0.229 4.108 4.340 -0.006 0.000 0.208 331 L C 2.148 178.995 176.870 -0.038 0.000 1.073 331 L CA 1.718 56.617 54.840 0.097 0.000 0.745 331 L CB -0.420 41.718 42.059 0.132 0.000 0.894 331 L HN 0.274 nan 8.230 nan 0.000 0.432 332 N N -0.552 118.142 118.700 -0.009 0.000 2.205 332 N HA -0.219 4.517 4.740 -0.006 0.000 0.186 332 N C 1.604 177.088 175.510 -0.043 0.000 1.015 332 N CA 1.198 54.226 53.050 -0.037 0.000 0.862 332 N CB 0.006 38.500 38.487 0.012 0.000 0.986 332 N HN 0.375 nan 8.380 nan 0.000 0.429 333 K N -0.050 120.342 120.400 -0.014 0.000 2.147 333 K HA -0.050 4.267 4.320 -0.006 0.000 0.205 333 K C 1.757 178.343 176.600 -0.023 0.000 1.049 333 K CA 1.115 57.397 56.287 -0.007 0.000 0.936 333 K CB -0.019 32.489 32.500 0.012 0.000 0.722 333 K HN 0.168 nan 8.250 nan 0.000 0.446 334 T N 0.628 115.150 114.554 -0.054 0.000 2.896 334 T HA -0.003 4.344 4.350 -0.006 0.000 0.263 334 T C 1.692 176.303 174.700 -0.148 0.000 1.050 334 T CA 0.664 62.704 62.100 -0.101 0.000 1.140 334 T CB 0.028 68.791 68.868 -0.174 0.000 0.877 334 T HN 0.190 nan 8.240 nan 0.000 0.457 335 R N 1.111 121.474 120.500 -0.228 0.000 2.152 335 R HA 0.075 4.411 4.340 -0.006 0.000 0.232 335 R C 2.592 178.856 176.300 -0.061 0.000 1.117 335 R CA 1.024 56.998 56.100 -0.209 0.000 0.981 335 R CB -0.308 29.815 30.300 -0.296 0.000 0.870 335 R HN 0.313 nan 8.270 nan 0.000 0.451 336 A N 1.291 124.082 122.820 -0.049 0.000 2.121 336 A HA -0.119 4.198 4.320 -0.006 0.000 0.218 336 A C 1.303 178.880 177.584 -0.011 0.000 1.154 336 A CA 1.060 53.084 52.037 -0.021 0.000 0.679 336 A CB -0.011 18.982 19.000 -0.012 0.000 0.795 336 A HN 0.185 nan 8.150 nan 0.000 0.458 337 K N -0.288 120.108 120.400 -0.006 0.000 2.577 337 K HA 0.127 4.443 4.320 -0.006 0.000 0.210 337 K C 1.270 177.849 176.600 -0.036 0.000 1.048 337 K CA -0.032 56.257 56.287 0.004 0.000 1.188 337 K CB 0.318 32.835 32.500 0.029 0.000 0.910 337 K HN 0.466 nan 8.250 nan 0.000 0.483 338 K N 1.780 122.119 120.400 -0.100 0.000 2.020 338 K HA -0.227 4.090 4.320 -0.006 0.000 0.212 338 K C 2.029 178.569 176.600 -0.099 0.000 1.050 338 K CA 1.704 57.817 56.287 -0.291 0.000 0.929 338 K CB -0.115 32.287 32.500 -0.164 0.000 0.714 338 K HN 0.218 nan 8.250 nan 0.000 0.443 339 A N 1.238 124.041 122.820 -0.027 0.000 1.908 339 A HA -0.257 4.060 4.320 -0.006 0.000 0.218 339 A C 2.047 179.652 177.584 0.036 0.000 1.181 339 A CA 2.021 54.064 52.037 0.011 0.000 0.627 339 A CB -0.661 18.343 19.000 0.006 0.000 0.818 339 A HN 0.667 nan 8.150 nan 0.000 0.445 340 E N -1.764 118.463 120.200 0.046 0.000 2.072 340 E HA -0.241 4.105 4.350 -0.006 0.000 0.191 340 E C 1.818 178.495 176.600 0.128 0.000 0.985 340 E CA 1.315 57.757 56.400 0.070 0.000 0.801 340 E CB -0.282 29.460 29.700 0.069 0.000 0.750 340 E HN 0.790 nan 8.360 nan 0.000 0.452 341 W N 1.568 122.822 121.300 -0.077 0.000 2.381 341 W HA -0.158 4.498 4.660 -0.006 0.000 0.301 341 W C 2.165 178.756 176.519 0.119 0.000 1.205 341 W CA 1.837 59.174 57.345 -0.013 0.000 1.285 341 W CB -0.070 29.214 29.460 -0.293 0.000 1.133 341 W HN 0.110 nan 8.180 nan 0.000 0.521 342 Q N -0.400 119.500 119.800 0.168 0.000 2.084 342 Q HA -0.265 4.071 4.340 -0.006 0.000 0.202 342 Q C 2.027 177.991 176.000 -0.060 0.000 0.978 342 Q CA 1.825 57.636 55.803 0.014 0.000 0.844 342 Q CB -0.727 28.059 28.738 0.080 0.000 0.898 342 Q HN 0.358 nan 8.270 nan 0.000 0.426 343 D N 0.219 120.604 120.400 -0.025 0.000 2.117 343 D HA -0.148 4.488 4.640 -0.006 0.000 0.197 343 D C 1.756 177.994 176.300 -0.105 0.000 0.987 343 D CA 1.296 55.264 54.000 -0.053 0.000 0.829 343 D CB 0.172 40.960 40.800 -0.020 0.000 0.961 343 D HN 0.221 nan 8.370 nan 0.000 0.460 344 A N 0.094 122.873 122.820 -0.067 0.000 1.969 344 A HA -0.139 4.178 4.320 -0.006 0.000 0.218 344 A C 2.058 179.393 177.584 -0.414 0.000 1.169 344 A CA 0.845 52.833 52.037 -0.081 0.000 0.635 344 A CB -0.973 18.122 19.000 0.157 0.000 0.810 344 A HN 0.385 nan 8.150 nan 0.000 0.445 345 F N 0.785 120.248 119.950 -0.813 0.000 2.113 345 F HA -0.099 4.425 4.527 -0.006 0.000 0.297 345 F C 2.118 177.478 175.800 -0.733 0.000 1.103 345 F CA 2.008 59.203 58.000 -1.341 0.000 1.248 345 F CB -0.237 37.991 39.000 -1.287 0.000 0.999 345 F HN 0.107 nan 8.300 nan 0.000 0.475 346 K N 0.383 120.505 120.400 -0.463 0.000 2.044 346 K HA -0.223 4.094 4.320 -0.006 0.000 0.210 346 K C 2.055 178.386 176.600 -0.448 0.000 1.049 346 K CA 2.068 58.115 56.287 -0.399 0.000 0.927 346 K CB -0.258 32.129 32.500 -0.188 0.000 0.713 346 K HN 0.282 nan 8.250 nan 0.000 0.443 347 K N 0.299 120.484 120.400 -0.359 0.000 2.097 347 K HA -0.093 4.224 4.320 -0.006 0.000 0.206 347 K C 2.204 178.597 176.600 -0.346 0.000 1.049 347 K CA 1.109 57.229 56.287 -0.278 0.000 0.933 347 K CB -0.131 32.261 32.500 -0.180 0.000 0.717 347 K HN 0.145 nan 8.250 nan 0.000 0.442 348 A N 2.014 124.523 122.820 -0.519 0.000 1.972 348 A HA -0.119 4.198 4.320 -0.006 0.000 0.219 348 A C 1.913 179.175 177.584 -0.537 0.000 1.169 348 A CA 1.222 52.953 52.037 -0.509 0.000 0.635 348 A CB -0.647 17.913 19.000 -0.734 0.000 0.810 348 A HN 0.476 nan 8.150 nan 0.000 0.446 349 I N -5.103 114.979 120.570 -0.812 0.000 3.874 349 I HA 0.237 4.403 4.170 -0.006 0.000 0.331 349 I C -0.875 174.829 176.117 -0.688 0.000 1.489 349 I CA -0.226 60.432 61.300 -1.070 0.000 1.187 349 I CB -0.162 37.113 38.000 -1.209 0.000 1.150 349 I HN -0.015 nan 8.210 nan 0.000 0.412 350 D N 1.915 122.103 120.400 -0.353 0.000 2.699 350 D HA -0.142 4.494 4.640 -0.006 0.000 0.239 350 D C -0.255 175.942 176.300 -0.170 0.000 1.136 350 D CA 0.846 54.743 54.000 -0.172 0.000 0.668 350 D CB -1.036 39.752 40.800 -0.021 0.000 1.060 350 D HN 0.492 nan 8.370 nan 0.000 0.429 351 L N 0.000 121.094 121.223 -0.215 0.000 2.949 351 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 351 L CA 0.000 54.745 54.840 -0.158 0.000 0.813 351 L CB 0.000 41.953 42.059 -0.177 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502