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 3ewc_1_A DATA FIRST_RESID 7 DATA SEQUENCE PIDFLKKEEL KNIDLSQMSK KERYKIWKRI PKCELHCHLD LCFSADFFVS DATA SEQUENCE CIRKYNLQPN LSDEEVLDYY LFAKGGKSLG EFVEKAIKVA DIFHDYEVIE DATA SEQUENCE DLAKHAVFNK YKEGVVLMEF RYSPTFVAFK YNLDIELIHQ AIVKGIKEVV DATA SEQUENCE ELLDHKIHVA LMCIGDTGHE AANIKASADF CLKHKADFVG FDHGGHEVDL DATA SEQUENCE KEYKEIFDYV RESGVPLSVH AGEDVTLPNL NTLYSAIQVL KVERIGHGIR DATA SEQUENCE VAESQELIDM VKEKNILLEV CPISNVLLKN AKSMDTHPIR QLYDAGVKVS DATA SEQUENCE VNSDDPGMFL TNINDDYEEL YTHLNFTLED FMKMNEWALE KSFMDSNIKD DATA SEQUENCE KIKNLYF 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.218 177.300 -0.136 0.000 1.155 7 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 7 P CB 0.000 31.723 31.700 0.037 0.000 0.726 8 I N 2.307 122.728 120.570 -0.247 0.000 2.517 8 I HA 0.109 4.288 4.170 0.015 0.000 0.285 8 I C -0.072 175.703 176.117 -0.570 0.000 1.106 8 I CA 0.208 61.184 61.300 -0.539 0.000 1.402 8 I CB 0.299 37.713 38.000 -0.977 0.000 1.399 8 I HN 0.230 nan 8.210 nan 0.000 0.535 9 D N 7.693 127.839 120.400 -0.423 0.000 2.524 9 D HA 0.218 4.866 4.640 0.015 0.000 0.222 9 D C -0.440 175.728 176.300 -0.221 0.000 1.142 9 D CA -0.375 53.482 54.000 -0.239 0.000 0.973 9 D CB 0.042 40.758 40.800 -0.140 0.000 1.025 9 D HN 0.056 nan 8.370 nan 0.000 0.519 10 F N 2.324 122.259 119.950 -0.026 0.000 2.529 10 F HA 0.160 4.696 4.527 0.015 0.000 0.365 10 F C 1.024 176.793 175.800 -0.052 0.000 1.102 10 F CA -0.421 57.549 58.000 -0.050 0.000 1.271 10 F CB 0.452 39.451 39.000 -0.001 0.000 1.120 10 F HN 0.156 nan 8.300 nan 0.000 0.579 11 L N 4.678 125.977 121.223 0.127 0.000 2.485 11 L HA 0.063 4.412 4.340 0.015 0.000 0.275 11 L C 0.424 177.309 176.870 0.026 0.000 1.207 11 L CA 0.100 54.968 54.840 0.046 0.000 0.855 11 L CB 0.126 42.198 42.059 0.020 0.000 1.114 11 L HN 0.470 nan 8.230 nan 0.000 0.485 12 K N 2.611 123.018 120.400 0.010 0.000 2.156 12 K HA 0.271 4.600 4.320 0.015 0.000 0.250 12 K C 0.614 177.212 176.600 -0.004 0.000 0.955 12 K CA -0.751 55.530 56.287 -0.010 0.000 0.855 12 K CB 1.861 34.361 32.500 -0.001 0.000 1.101 12 K HN 0.393 nan 8.250 nan 0.000 0.434 13 K N 1.311 121.711 120.400 -0.000 0.000 2.074 13 K HA -0.230 4.099 4.320 0.015 0.000 0.209 13 K C 1.409 178.021 176.600 0.019 0.000 1.048 13 K CA 1.886 58.187 56.287 0.023 0.000 0.926 13 K CB 0.085 32.610 32.500 0.042 0.000 0.713 13 K HN 0.436 nan 8.250 nan 0.000 0.444 14 E N 1.004 121.213 120.200 0.014 0.000 2.147 14 E HA -0.210 4.149 4.350 0.015 0.000 0.199 14 E C 1.541 178.146 176.600 0.008 0.000 1.005 14 E CA 1.539 57.946 56.400 0.011 0.000 0.810 14 E CB -0.103 29.602 29.700 0.007 0.000 0.736 14 E HN 0.417 nan 8.360 nan 0.000 0.460 15 E N -0.001 120.202 120.200 0.006 0.000 2.371 15 E HA 0.023 4.382 4.350 0.015 0.000 0.194 15 E C 1.827 178.429 176.600 0.003 0.000 1.012 15 E CA 0.064 56.465 56.400 0.001 0.000 0.860 15 E CB 0.009 29.708 29.700 -0.002 0.000 0.811 15 E HN 0.256 nan 8.360 nan 0.000 0.502 16 L N 1.476 122.706 121.223 0.011 0.000 2.131 16 L HA -0.202 4.147 4.340 0.015 0.000 0.210 16 L C 2.384 179.263 176.870 0.015 0.000 1.092 16 L CA 1.380 56.230 54.840 0.018 0.000 0.759 16 L CB -0.607 41.471 42.059 0.033 0.000 0.903 16 L HN 0.145 nan 8.230 nan 0.000 0.435 17 K N -0.672 119.735 120.400 0.011 0.000 2.283 17 K HA -0.101 4.228 4.320 0.015 0.000 0.202 17 K C 1.376 177.978 176.600 0.003 0.000 1.048 17 K CA 1.262 57.554 56.287 0.009 0.000 0.948 17 K CB -0.293 32.212 32.500 0.008 0.000 0.742 17 K HN 0.240 nan 8.250 nan 0.000 0.458 18 N N 0.738 119.437 118.700 -0.002 0.000 2.463 18 N HA 0.094 4.843 4.740 0.015 0.000 0.181 18 N C 0.052 175.552 175.510 -0.017 0.000 1.078 18 N CA 0.457 53.501 53.050 -0.009 0.000 0.902 18 N CB 0.123 38.602 38.487 -0.013 0.000 0.970 18 N HN 0.245 nan 8.380 nan 0.000 0.451 19 I N 0.825 121.385 120.570 -0.017 0.000 2.365 19 I HA 0.082 4.261 4.170 0.015 0.000 0.291 19 I C -0.093 176.010 176.117 -0.023 0.000 1.004 19 I CA -0.559 60.720 61.300 -0.034 0.000 1.311 19 I CB 1.111 39.082 38.000 -0.048 0.000 1.401 19 I HN -0.224 nan 8.210 nan 0.000 0.491 20 D N 6.723 127.104 120.400 -0.032 0.000 2.464 20 D HA 0.272 4.921 4.640 0.015 0.000 0.243 20 D C 0.681 176.961 176.300 -0.034 0.000 1.104 20 D CA -0.322 53.670 54.000 -0.013 0.000 0.883 20 D CB 1.056 41.854 40.800 -0.004 0.000 1.050 20 D HN 0.426 nan 8.370 nan 0.000 0.524 21 L N 2.137 123.339 121.223 -0.035 0.000 2.131 21 L HA -0.149 4.200 4.340 0.015 0.000 0.210 21 L C 2.350 179.213 176.870 -0.011 0.000 1.092 21 L CA 1.240 56.010 54.840 -0.116 0.000 0.759 21 L CB -0.394 41.520 42.059 -0.242 0.000 0.903 21 L HN 0.406 nan 8.230 nan 0.000 0.435 22 S N -0.928 114.826 115.700 0.091 0.000 2.469 22 S HA -0.182 4.297 4.470 0.015 0.000 0.238 22 S C 1.696 176.326 174.600 0.049 0.000 0.998 22 S CA 0.710 58.977 58.200 0.112 0.000 0.957 22 S CB -0.216 63.044 63.200 0.101 0.000 0.764 22 S HN 0.470 nan 8.310 nan 0.000 0.514 23 Q N 0.307 120.113 119.800 0.010 0.000 2.403 23 Q HA 0.336 4.685 4.340 0.015 0.000 0.203 23 Q C 0.241 176.227 176.000 -0.023 0.000 0.932 23 Q CA 0.339 56.139 55.803 -0.007 0.000 0.945 23 Q CB -0.088 28.640 28.738 -0.018 0.000 1.045 23 Q HN 0.678 nan 8.270 nan 0.000 0.511 24 M N 0.492 120.068 119.600 -0.040 0.000 2.508 24 M HA 0.254 4.743 4.480 0.015 0.000 0.327 24 M C 0.381 176.661 176.300 -0.033 0.000 1.160 24 M CA -0.632 54.629 55.300 -0.066 0.000 0.980 24 M CB 1.937 34.450 32.600 -0.146 0.000 1.693 24 M HN -0.117 nan 8.290 nan 0.000 0.452 25 S N 1.036 116.720 115.700 -0.026 0.000 2.634 25 S HA 0.219 4.698 4.470 0.015 0.000 0.261 25 S C 0.898 175.511 174.600 0.022 0.000 1.271 25 S CA -0.555 57.650 58.200 0.008 0.000 0.985 25 S CB 1.217 64.420 63.200 0.006 0.000 0.968 25 S HN 0.876 nan 8.310 nan 0.000 0.568 26 K N 0.857 121.305 120.400 0.081 0.000 2.002 26 K HA -0.136 4.193 4.320 0.015 0.000 0.209 26 K C 2.063 178.787 176.600 0.207 0.000 1.048 26 K CA 1.364 57.758 56.287 0.178 0.000 0.930 26 K CB -0.371 32.257 32.500 0.213 0.000 0.714 26 K HN 0.621 nan 8.250 nan 0.000 0.438 27 K N 0.607 121.058 120.400 0.085 0.000 2.074 27 K HA -0.190 4.139 4.320 0.015 0.000 0.209 27 K C 2.019 178.635 176.600 0.026 0.000 1.048 27 K CA 1.858 58.164 56.287 0.032 0.000 0.926 27 K CB -0.025 32.463 32.500 -0.020 0.000 0.713 27 K HN 0.346 nan 8.250 nan 0.000 0.444 28 E N -0.004 120.178 120.200 -0.029 0.000 2.072 28 E HA -0.163 4.196 4.350 0.015 0.000 0.191 28 E C 2.106 178.564 176.600 -0.237 0.000 0.985 28 E CA 0.851 57.186 56.400 -0.108 0.000 0.801 28 E CB -0.014 29.623 29.700 -0.106 0.000 0.750 28 E HN 0.250 nan 8.360 nan 0.000 0.452 29 R N -0.041 120.273 120.500 -0.310 0.000 2.120 29 R HA -0.149 4.200 4.340 0.015 0.000 0.234 29 R C 2.128 177.750 176.300 -1.130 0.000 1.123 29 R CA 1.155 56.779 56.100 -0.794 0.000 0.975 29 R CB -0.333 29.539 30.300 -0.714 0.000 0.866 29 R HN 0.292 nan 8.270 nan 0.000 0.446 30 Y N 1.128 121.098 120.300 -0.550 0.000 2.207 30 Y HA -0.219 4.340 4.550 0.015 0.000 0.287 30 Y C 2.291 178.026 175.900 -0.274 0.000 1.156 30 Y CA 1.407 59.331 58.100 -0.294 0.000 1.182 30 Y CB -0.007 38.435 38.460 -0.029 0.000 0.979 30 Y HN -0.026 nan 8.280 nan 0.000 0.521 31 K N -0.423 119.885 120.400 -0.154 0.000 2.147 31 K HA -0.167 4.162 4.320 0.015 0.000 0.205 31 K C 1.748 178.202 176.600 -0.243 0.000 1.049 31 K CA 1.149 57.339 56.287 -0.162 0.000 0.936 31 K CB -0.155 32.260 32.500 -0.142 0.000 0.722 31 K HN 0.268 nan 8.250 nan 0.000 0.446 32 I N -0.223 120.098 120.570 -0.415 0.000 2.252 32 I HA -0.226 3.953 4.170 0.015 0.000 0.245 32 I C 2.006 177.967 176.117 -0.259 0.000 1.102 32 I CA 1.386 62.434 61.300 -0.420 0.000 1.385 32 I CB -1.282 36.325 38.000 -0.654 0.000 1.064 32 I HN 0.326 nan 8.210 nan 0.000 0.414 33 W N 1.512 122.659 121.300 -0.254 0.000 2.358 33 W HA -0.208 4.461 4.660 0.015 0.000 0.303 33 W C 2.620 178.943 176.519 -0.328 0.000 1.208 33 W CA 0.463 57.583 57.345 -0.375 0.000 1.274 33 W CB -0.425 28.765 29.460 -0.450 0.000 1.138 33 W HN 0.081 nan 8.180 nan 0.000 0.515 34 K N 1.458 121.852 120.400 -0.010 0.000 2.152 34 K HA -0.172 4.157 4.320 0.015 0.000 0.206 34 K C 1.767 178.312 176.600 -0.091 0.000 1.048 34 K CA 1.399 57.647 56.287 -0.065 0.000 0.933 34 K CB -0.165 32.286 32.500 -0.082 0.000 0.721 34 K HN 0.134 nan 8.250 nan 0.000 0.447 35 R N 0.279 120.720 120.500 -0.099 0.000 2.297 35 R HA 0.203 4.552 4.340 0.015 0.000 0.197 35 R C 0.299 176.667 176.300 0.112 0.000 0.943 35 R CA -0.131 55.928 56.100 -0.069 0.000 1.038 35 R CB 0.070 30.293 30.300 -0.128 0.000 0.957 35 R HN 0.152 nan 8.270 nan 0.000 0.484 36 I N 4.365 124.941 120.570 0.009 0.000 2.668 36 I HA 0.011 4.190 4.170 0.015 0.000 0.285 36 I C -1.921 174.151 176.117 -0.075 0.000 1.168 36 I CA -1.708 59.560 61.300 -0.053 0.000 1.424 36 I CB 0.566 38.431 38.000 -0.226 0.000 1.377 36 I HN -0.213 nan 8.210 nan 0.000 0.560 37 P HA 0.149 nan 4.420 nan 0.000 0.279 37 P C -1.095 176.006 177.300 -0.332 0.000 1.318 37 P CA -0.295 62.420 63.100 -0.641 0.000 0.819 37 P CB 0.312 31.375 31.700 -1.062 0.000 0.927 38 K N 2.767 123.009 120.400 -0.264 0.000 2.183 38 K HA 0.405 4.733 4.320 0.015 0.000 0.274 38 K C -0.539 176.018 176.600 -0.071 0.000 1.009 38 K CA -0.538 55.683 56.287 -0.109 0.000 0.888 38 K CB 0.984 33.422 32.500 -0.103 0.000 1.078 38 K HN 0.429 nan 8.250 nan 0.000 0.459 39 C N 2.939 122.242 119.300 0.004 0.000 2.239 39 C HA 0.246 4.715 4.460 0.015 0.000 0.323 39 C C 0.128 175.099 174.990 -0.033 0.000 1.205 39 C CA -0.747 58.261 59.018 -0.018 0.000 1.584 39 C CB -0.664 27.068 27.740 -0.012 0.000 2.201 39 C HN 0.787 nan 8.230 nan 0.000 0.475 40 E N 2.576 122.735 120.200 -0.067 0.000 2.156 40 E HA 0.423 4.782 4.350 0.015 0.000 0.279 40 E C 0.010 176.543 176.600 -0.111 0.000 0.965 40 E CA -0.483 55.869 56.400 -0.080 0.000 0.789 40 E CB 0.748 30.393 29.700 -0.091 0.000 1.098 40 E HN 0.727 nan 8.360 nan 0.000 0.397 41 L N 3.133 124.299 121.223 -0.093 0.000 2.609 41 L HA 0.213 4.562 4.340 0.015 0.000 0.230 41 L C 0.463 177.278 176.870 -0.092 0.000 1.087 41 L CA 0.001 54.768 54.840 -0.120 0.000 0.874 41 L CB 0.300 42.268 42.059 -0.151 0.000 1.114 41 L HN 0.607 nan 8.230 nan 0.000 0.488 42 H N -0.217 118.763 119.070 -0.150 0.000 2.854 42 H HA 0.393 4.958 4.556 0.015 0.000 0.275 42 H C -1.493 173.795 175.328 -0.066 0.000 1.198 42 H CA -0.462 55.498 56.048 -0.147 0.000 1.489 42 H CB 1.225 30.855 29.762 -0.219 0.000 1.519 42 H HN 0.060 nan 8.280 nan 0.000 0.503 43 C N 6.079 125.407 119.300 0.046 0.000 2.716 43 C HA 0.250 4.719 4.460 0.015 0.000 0.366 43 C C -0.827 174.313 174.990 0.250 0.000 1.073 43 C CA -0.583 58.561 59.018 0.211 0.000 1.260 43 C CB 0.443 28.283 27.740 0.167 0.000 1.755 43 C HN 0.886 nan 8.230 nan 0.000 0.475 44 H N 5.653 124.898 119.070 0.292 0.000 2.934 44 H HA 0.072 4.636 4.556 0.014 0.000 0.273 44 H C 0.980 176.472 175.328 0.272 0.000 1.121 44 H CA 0.072 56.285 56.048 0.275 0.000 1.451 44 H CB 1.305 31.202 29.762 0.225 0.000 1.469 44 H HN 0.726 nan 8.280 nan 0.000 0.476 45 L N 4.292 125.709 121.223 0.323 0.000 2.042 45 L HA -0.211 4.138 4.340 0.015 0.000 0.210 45 L C 1.579 178.530 176.870 0.136 0.000 1.076 45 L CA 1.907 56.746 54.840 -0.002 0.000 0.749 45 L CB -0.423 41.495 42.059 -0.236 0.000 0.893 45 L HN 0.604 nan 8.230 nan 0.000 0.432 46 D N -1.031 119.548 120.400 0.299 0.000 2.378 46 D HA -0.167 4.482 4.640 0.015 0.000 0.222 46 D C 1.380 178.039 176.300 0.597 0.000 0.980 46 D CA 0.947 55.198 54.000 0.417 0.000 0.907 46 D CB -0.339 40.735 40.800 0.456 0.000 0.899 46 D HN 0.465 nan 8.370 nan 0.000 0.527 47 L N -0.270 121.185 121.223 0.387 0.000 3.358 47 L HA 0.252 4.601 4.340 0.015 0.000 0.301 47 L C -0.441 176.292 176.870 -0.228 0.000 1.276 47 L CA -0.500 54.436 54.840 0.160 0.000 1.028 47 L CB 1.224 43.344 42.059 0.100 0.000 1.421 47 L HN 0.037 nan 8.230 nan 0.000 0.604 48 C N 2.124 121.416 119.300 -0.013 0.000 2.206 48 C HA 0.654 5.123 4.460 0.015 0.000 0.324 48 C C -0.114 174.916 174.990 0.067 0.000 1.120 48 C CA -0.582 58.415 59.018 -0.035 0.000 1.546 48 C CB -1.493 26.336 27.740 0.148 0.000 2.023 48 C HN 0.384 nan 8.230 nan 0.000 0.448 49 F N 3.124 123.203 119.950 0.214 0.000 2.713 49 F HA 0.719 5.254 4.527 0.014 0.000 0.311 49 F C -0.240 175.776 175.800 0.360 0.000 1.141 49 F CA -0.790 57.396 58.000 0.310 0.000 0.939 49 F CB 0.540 39.683 39.000 0.238 0.000 1.325 49 F HN 0.347 nan 8.300 nan 0.000 0.453 50 S N 0.698 116.871 115.700 0.789 0.000 2.672 50 S HA 0.671 5.150 4.470 0.015 0.000 0.276 50 S C 0.941 175.869 174.600 0.547 0.000 1.207 50 S CA -0.275 58.244 58.200 0.532 0.000 1.002 50 S CB 1.430 64.925 63.200 0.491 0.000 0.998 50 S HN 1.307 nan 8.310 nan 0.000 0.542 51 A N 1.077 124.133 122.820 0.394 0.000 1.917 51 A HA -0.155 4.174 4.320 0.015 0.000 0.219 51 A C 1.749 179.510 177.584 0.296 0.000 1.182 51 A CA 2.065 54.312 52.037 0.350 0.000 0.633 51 A CB -1.249 17.901 19.000 0.249 0.000 0.819 51 A HN 0.873 nan 8.150 nan 0.000 0.448 52 D N -1.351 119.199 120.400 0.250 0.000 2.097 52 D HA -0.126 4.523 4.640 0.015 0.000 0.195 52 D C 1.622 177.996 176.300 0.123 0.000 0.989 52 D CA 1.218 55.319 54.000 0.167 0.000 0.827 52 D CB -0.453 40.446 40.800 0.164 0.000 0.966 52 D HN 0.476 nan 8.370 nan 0.000 0.456 53 F N 0.166 120.125 119.950 0.013 0.000 2.134 53 F HA -0.193 4.342 4.527 0.014 0.000 0.299 53 F C 2.102 177.794 175.800 -0.181 0.000 1.097 53 F CA 1.067 58.964 58.000 -0.171 0.000 1.264 53 F CB -0.272 38.403 39.000 -0.543 0.000 1.001 53 F HN -0.100 nan 8.300 nan 0.000 0.479 54 F N 0.162 120.062 119.950 -0.083 0.000 2.102 54 F HA -0.177 4.358 4.527 0.014 0.000 0.298 54 F C 2.158 177.763 175.800 -0.324 0.000 1.105 54 F CA 1.856 59.635 58.000 -0.368 0.000 1.239 54 F CB -0.877 37.916 39.000 -0.344 0.000 0.991 54 F HN -0.192 nan 8.300 nan 0.000 0.474 55 V N -0.407 119.411 119.914 -0.161 0.000 2.332 55 V HA -0.316 3.813 4.120 0.015 0.000 0.248 55 V C 2.512 178.403 176.094 -0.339 0.000 1.055 55 V CA 2.114 64.280 62.300 -0.224 0.000 1.038 55 V CB -1.057 30.747 31.823 -0.030 0.000 0.651 55 V HN 0.373 nan 8.190 nan 0.000 0.450 56 S N -1.086 114.409 115.700 -0.341 0.000 2.370 56 S HA -0.253 4.226 4.470 0.015 0.000 0.226 56 S C 2.030 176.305 174.600 -0.542 0.000 1.033 56 S CA 1.871 59.825 58.200 -0.409 0.000 1.011 56 S CB -0.527 62.419 63.200 -0.423 0.000 0.852 56 S HN 0.679 nan 8.310 nan 0.000 0.457 57 C N 1.318 120.206 119.300 -0.687 0.000 2.446 57 C HA 0.011 4.480 4.460 0.015 0.000 0.277 57 C C 2.464 177.133 174.990 -0.535 0.000 1.275 57 C CA 0.062 58.689 59.018 -0.651 0.000 1.727 57 C CB -1.298 26.036 27.740 -0.678 0.000 2.010 57 C HN 0.502 nan 8.230 nan 0.000 0.486 58 I N 1.250 121.439 120.570 -0.635 0.000 2.142 58 I HA -0.141 4.038 4.170 0.015 0.000 0.240 58 I C 2.584 178.509 176.117 -0.320 0.000 1.078 58 I CA 1.659 62.670 61.300 -0.481 0.000 1.343 58 I CB -1.323 36.366 38.000 -0.519 0.000 1.046 58 I HN 0.325 nan 8.210 nan 0.000 0.405 59 R N 0.908 121.217 120.500 -0.319 0.000 2.096 59 R HA -0.151 4.198 4.340 0.015 0.000 0.235 59 R C 2.093 178.195 176.300 -0.329 0.000 1.127 59 R CA 0.924 56.867 56.100 -0.261 0.000 0.968 59 R CB -0.893 29.273 30.300 -0.223 0.000 0.861 59 R HN 0.434 nan 8.270 nan 0.000 0.440 60 K N 0.129 120.244 120.400 -0.476 0.000 2.044 60 K HA -0.177 4.151 4.320 0.015 0.000 0.210 60 K C 0.883 177.028 176.600 -0.757 0.000 1.049 60 K CA 1.609 57.489 56.287 -0.678 0.000 0.927 60 K CB -0.061 31.859 32.500 -0.968 0.000 0.713 60 K HN 0.166 nan 8.250 nan 0.000 0.443 61 Y N 0.636 120.722 120.300 -0.357 0.000 2.493 61 Y HA 0.186 4.745 4.550 0.016 0.000 0.275 61 Y C -0.356 175.409 175.900 -0.226 0.000 1.183 61 Y CA -0.223 57.650 58.100 -0.379 0.000 1.258 61 Y CB -0.474 37.650 38.460 -0.559 0.000 1.108 61 Y HN 0.208 nan 8.280 nan 0.000 0.521 62 N N -0.248 118.379 118.700 -0.122 0.000 2.714 62 N HA -0.240 4.509 4.740 0.015 0.000 0.252 62 N C 0.411 175.901 175.510 -0.033 0.000 1.014 62 N CA 0.550 53.552 53.050 -0.080 0.000 0.735 62 N CB -1.509 36.941 38.487 -0.062 0.000 0.924 62 N HN 0.416 nan 8.380 nan 0.000 0.540 63 L N -0.927 120.276 121.223 -0.033 0.000 2.270 63 L HA -0.020 4.329 4.340 0.015 0.000 0.210 63 L C 0.966 177.845 176.870 0.015 0.000 1.104 63 L CA 0.959 55.808 54.840 0.015 0.000 0.804 63 L CB 0.072 42.143 42.059 0.021 0.000 0.937 63 L HN 0.332 nan 8.230 nan 0.000 0.450 64 Q N -0.508 119.282 119.800 -0.016 0.000 3.048 64 Q HA 0.210 4.559 4.340 0.015 0.000 0.337 64 Q C -1.867 174.104 176.000 -0.047 0.000 0.845 64 Q CA -1.189 54.597 55.803 -0.029 0.000 0.942 64 Q CB 0.902 29.644 28.738 0.007 0.000 1.454 64 Q HN 0.131 nan 8.270 nan 0.000 0.392 65 P HA -0.056 nan 4.420 nan 0.000 0.226 65 P C 0.578 177.850 177.300 -0.045 0.000 1.153 65 P CA 0.772 63.844 63.100 -0.047 0.000 0.777 65 P CB 0.546 32.220 31.700 -0.043 0.000 0.794 66 N N -0.464 118.204 118.700 -0.053 0.000 2.412 66 N HA 0.090 4.839 4.740 0.015 0.000 0.184 66 N C 0.492 175.971 175.510 -0.052 0.000 1.101 66 N CA 0.365 53.384 53.050 -0.052 0.000 0.881 66 N CB 0.072 38.522 38.487 -0.062 0.000 0.969 66 N HN 0.273 nan 8.380 nan 0.000 0.459 67 L N 0.865 122.056 121.223 -0.052 0.000 2.307 67 L HA 0.314 4.663 4.340 0.015 0.000 0.284 67 L C 0.765 177.630 176.870 -0.010 0.000 1.023 67 L CA -0.682 54.135 54.840 -0.037 0.000 0.810 67 L CB 1.674 43.702 42.059 -0.053 0.000 1.231 67 L HN -0.026 nan 8.230 nan 0.000 0.423 68 S N 0.474 116.177 115.700 0.004 0.000 2.606 68 S HA 0.051 4.530 4.470 0.015 0.000 0.257 68 S C 0.614 175.238 174.600 0.040 0.000 1.327 68 S CA -0.470 57.740 58.200 0.015 0.000 0.984 68 S CB 0.929 64.141 63.200 0.020 0.000 0.941 68 S HN 0.614 nan 8.310 nan 0.000 0.576 69 D N 0.639 121.065 120.400 0.042 0.000 2.104 69 D HA -0.127 4.522 4.640 0.015 0.000 0.194 69 D C 1.782 178.146 176.300 0.107 0.000 0.994 69 D CA 1.816 55.857 54.000 0.069 0.000 0.830 69 D CB -0.543 40.290 40.800 0.056 0.000 0.959 69 D HN 0.868 nan 8.370 nan 0.000 0.452 70 E N 0.591 120.844 120.200 0.089 0.000 2.118 70 E HA -0.206 4.153 4.350 0.015 0.000 0.195 70 E C 1.724 178.396 176.600 0.120 0.000 0.992 70 E CA 1.001 57.460 56.400 0.099 0.000 0.804 70 E CB 0.115 29.858 29.700 0.072 0.000 0.741 70 E HN 0.325 nan 8.360 nan 0.000 0.458 71 E N -0.322 119.941 120.200 0.106 0.000 2.107 71 E HA -0.131 4.228 4.350 0.015 0.000 0.191 71 E C 2.183 178.897 176.600 0.190 0.000 0.982 71 E CA 0.985 57.454 56.400 0.115 0.000 0.809 71 E CB 0.209 29.944 29.700 0.058 0.000 0.756 71 E HN 0.136 nan 8.360 nan 0.000 0.459 72 V N 1.739 121.781 119.914 0.213 0.000 2.255 72 V HA -0.292 3.837 4.120 0.015 0.000 0.247 72 V C 2.347 178.754 176.094 0.521 0.000 1.051 72 V CA 1.608 64.137 62.300 0.383 0.000 1.018 72 V CB -0.504 31.500 31.823 0.300 0.000 0.641 72 V HN 0.297 nan 8.190 nan 0.000 0.445 73 L N -0.346 121.102 121.223 0.374 0.000 2.079 73 L HA -0.219 4.130 4.340 0.015 0.000 0.210 73 L C 2.311 179.332 176.870 0.252 0.000 1.081 73 L CA 1.825 56.855 54.840 0.318 0.000 0.752 73 L CB -0.730 41.466 42.059 0.229 0.000 0.896 73 L HN 0.358 nan 8.230 nan 0.000 0.433 74 D N -1.014 119.516 120.400 0.218 0.000 2.117 74 D HA -0.221 4.428 4.640 0.015 0.000 0.198 74 D C 1.937 178.338 176.300 0.168 0.000 0.982 74 D CA 1.045 55.142 54.000 0.161 0.000 0.828 74 D CB -0.083 40.799 40.800 0.137 0.000 0.967 74 D HN 0.246 nan 8.370 nan 0.000 0.464 75 Y N -0.514 119.827 120.300 0.069 0.000 2.145 75 Y HA -0.244 4.315 4.550 0.015 0.000 0.286 75 Y C 1.647 177.513 175.900 -0.057 0.000 1.145 75 Y CA 1.611 59.686 58.100 -0.042 0.000 1.148 75 Y CB -0.324 38.054 38.460 -0.137 0.000 0.981 75 Y HN 0.046 nan 8.280 nan 0.000 0.507 76 Y N -0.598 119.796 120.300 0.157 0.000 2.347 76 Y HA 0.140 4.698 4.550 0.014 0.000 0.294 76 Y C 0.839 176.712 175.900 -0.046 0.000 1.117 76 Y CA 0.455 58.585 58.100 0.051 0.000 1.184 76 Y CB 0.074 38.708 38.460 0.291 0.000 1.047 76 Y HN -0.069 nan 8.280 nan 0.000 0.546 77 L N -2.376 118.931 121.223 0.141 0.000 2.421 77 L HA 0.269 4.618 4.340 0.015 0.000 0.267 77 L C -0.511 176.492 176.870 0.222 0.000 1.036 77 L CA -0.699 54.196 54.840 0.091 0.000 0.829 77 L CB 0.710 42.786 42.059 0.029 0.000 1.437 77 L HN -0.169 nan 8.230 nan 0.000 0.488 78 F N -0.455 119.525 119.950 0.049 0.000 2.814 78 F HA 0.392 4.929 4.527 0.016 0.000 0.326 78 F C 1.271 177.226 175.800 0.259 0.000 1.159 78 F CA -0.395 57.709 58.000 0.172 0.000 1.234 78 F CB 0.422 39.599 39.000 0.295 0.000 1.016 78 F HN 0.408 nan 8.300 nan 0.000 0.510 79 A N -0.180 122.792 122.820 0.254 0.000 2.015 79 A HA -0.112 4.217 4.320 0.015 0.000 0.219 79 A C 1.955 179.610 177.584 0.118 0.000 1.163 79 A CA 1.283 53.455 52.037 0.224 0.000 0.646 79 A CB -0.246 18.857 19.000 0.171 0.000 0.806 79 A HN 0.352 nan 8.150 nan 0.000 0.448 80 K N -0.654 119.761 120.400 0.024 0.000 2.397 80 K HA 0.370 4.699 4.320 0.015 0.000 0.202 80 K C 0.698 177.224 176.600 -0.124 0.000 1.022 80 K CA 0.324 56.593 56.287 -0.030 0.000 1.141 80 K CB 0.108 32.590 32.500 -0.030 0.000 0.857 80 K HN 0.597 nan 8.250 nan 0.000 0.514 81 G N 0.183 108.861 108.800 -0.204 0.000 2.860 81 G HA2 -0.070 3.899 3.960 0.015 0.000 0.553 81 G HA3 -0.070 3.899 3.960 0.015 0.000 0.553 81 G C -0.030 174.403 174.900 -0.779 0.000 1.439 81 G CA -0.688 44.178 45.100 -0.389 0.000 0.879 81 G HN 0.442 nan 8.290 nan 0.000 0.545 82 G N -1.587 106.784 108.800 -0.716 0.000 2.706 82 G HA2 0.650 4.619 3.960 0.015 0.000 0.307 82 G HA3 0.650 4.619 3.960 0.015 0.000 0.307 82 G C 0.552 175.464 174.900 0.021 0.000 1.307 82 G CA 0.485 45.327 45.100 -0.430 0.000 0.790 82 G HN 0.735 nan 8.290 nan 0.000 0.503 83 K N -0.792 119.686 120.400 0.129 0.000 2.103 83 K HA 0.161 4.490 4.320 0.015 0.000 0.204 83 K C 0.851 177.540 176.600 0.149 0.000 1.052 83 K CA 1.590 57.945 56.287 0.113 0.000 0.945 83 K CB -0.056 32.500 32.500 0.094 0.000 0.722 83 K HN 0.629 nan 8.250 nan 0.000 0.443 84 S N -1.673 114.176 115.700 0.247 0.000 2.643 84 S HA 0.055 4.534 4.470 0.015 0.000 0.266 84 S C 0.171 174.888 174.600 0.195 0.000 1.130 84 S CA -0.880 57.423 58.200 0.171 0.000 0.817 84 S CB 0.427 63.689 63.200 0.103 0.000 1.107 84 S HN -0.018 nan 8.310 nan 0.000 0.471 85 L N 1.868 123.146 121.223 0.093 0.000 2.187 85 L HA 0.204 4.553 4.340 0.015 0.000 0.213 85 L C 2.095 179.066 176.870 0.168 0.000 1.100 85 L CA 2.793 57.674 54.840 0.069 0.000 0.765 85 L CB -1.262 40.807 42.059 0.017 0.000 0.904 85 L HN 0.990 nan 8.230 nan 0.000 0.437 86 G N -1.293 107.595 108.800 0.147 0.000 2.394 86 G HA2 -0.260 3.709 3.960 0.015 0.000 0.214 86 G HA3 -0.260 3.709 3.960 0.015 0.000 0.214 86 G C 1.507 176.514 174.900 0.178 0.000 1.176 86 G CA 0.595 45.786 45.100 0.153 0.000 0.786 86 G HN 0.518 nan 8.290 nan 0.000 0.533 87 E N -0.572 119.750 120.200 0.203 0.000 2.150 87 E HA -0.093 4.266 4.350 0.015 0.000 0.193 87 E C 1.988 178.717 176.600 0.216 0.000 0.985 87 E CA 0.308 56.852 56.400 0.241 0.000 0.814 87 E CB -0.189 29.706 29.700 0.325 0.000 0.752 87 E HN 0.408 nan 8.360 nan 0.000 0.466 88 F N 0.749 120.648 119.950 -0.085 0.000 2.069 88 F HA -0.250 4.285 4.527 0.013 0.000 0.298 88 F C 2.058 177.711 175.800 -0.245 0.000 1.113 88 F CA 1.444 59.133 58.000 -0.518 0.000 1.214 88 F CB -0.414 38.205 39.000 -0.635 0.000 0.978 88 F HN -0.147 nan 8.300 nan 0.000 0.474 89 V N 0.643 120.571 119.914 0.023 0.000 2.332 89 V HA -0.295 3.834 4.120 0.015 0.000 0.248 89 V C 2.428 178.464 176.094 -0.097 0.000 1.055 89 V CA 2.201 64.463 62.300 -0.064 0.000 1.038 89 V CB -0.691 31.146 31.823 0.022 0.000 0.651 89 V HN 0.339 nan 8.190 nan 0.000 0.450 90 E N 0.150 120.341 120.200 -0.015 0.000 2.110 90 E HA -0.182 4.177 4.350 0.015 0.000 0.193 90 E C 2.235 178.813 176.600 -0.036 0.000 0.988 90 E CA 1.095 57.498 56.400 0.006 0.000 0.804 90 E CB -0.180 29.546 29.700 0.043 0.000 0.745 90 E HN 0.617 nan 8.360 nan 0.000 0.458 91 K N 0.261 120.597 120.400 -0.106 0.000 2.186 91 K HA 0.106 4.435 4.320 0.015 0.000 0.202 91 K C 2.152 178.674 176.600 -0.129 0.000 1.052 91 K CA 0.673 56.892 56.287 -0.113 0.000 0.965 91 K CB 0.043 32.504 32.500 -0.066 0.000 0.746 91 K HN -0.007 nan 8.250 nan 0.000 0.457 92 A N 2.023 124.658 122.820 -0.308 0.000 1.908 92 A HA -0.174 4.155 4.320 0.015 0.000 0.218 92 A C 2.115 179.855 177.584 0.260 0.000 1.181 92 A CA 1.332 53.263 52.037 -0.175 0.000 0.627 92 A CB -0.667 18.050 19.000 -0.472 0.000 0.818 92 A HN 0.169 nan 8.150 nan 0.000 0.445 93 I N -0.539 120.166 120.570 0.224 0.000 2.208 93 I HA -0.312 3.867 4.170 0.015 0.000 0.245 93 I C 2.457 178.762 176.117 0.313 0.000 1.097 93 I CA 1.793 63.328 61.300 0.392 0.000 1.363 93 I CB -0.361 37.792 38.000 0.255 0.000 1.051 93 I HN 0.330 nan 8.210 nan 0.000 0.413 94 K N 0.438 120.956 120.400 0.197 0.000 2.057 94 K HA -0.127 4.202 4.320 0.015 0.000 0.207 94 K C 2.018 178.844 176.600 0.376 0.000 1.049 94 K CA 1.212 57.640 56.287 0.234 0.000 0.931 94 K CB -0.301 32.244 32.500 0.074 0.000 0.714 94 K HN 0.140 nan 8.250 nan 0.000 0.440 95 V N 1.548 121.654 119.914 0.319 0.000 2.688 95 V HA -0.227 3.902 4.120 0.015 0.000 0.256 95 V C 2.134 178.134 176.094 -0.156 0.000 1.084 95 V CA 1.812 64.229 62.300 0.194 0.000 1.103 95 V CB -0.687 31.241 31.823 0.175 0.000 0.688 95 V HN 0.350 nan 8.190 nan 0.000 0.480 96 A N -0.525 122.195 122.820 -0.167 0.000 2.216 96 A HA -0.172 4.157 4.320 0.015 0.000 0.214 96 A C 1.778 179.100 177.584 -0.437 0.000 1.160 96 A CA 1.243 52.932 52.037 -0.580 0.000 0.725 96 A CB -0.510 18.246 19.000 -0.406 0.000 0.784 96 A HN 0.501 nan 8.150 nan 0.000 0.472 97 D N 0.414 120.706 120.400 -0.180 0.000 2.271 97 D HA -0.199 4.450 4.640 0.015 0.000 0.207 97 D C 1.661 177.885 176.300 -0.126 0.000 0.983 97 D CA 1.642 55.620 54.000 -0.036 0.000 0.878 97 D CB -0.321 40.533 40.800 0.090 0.000 0.920 97 D HN 0.819 nan 8.370 nan 0.000 0.479 98 I N -3.545 116.763 120.570 -0.437 0.000 3.578 98 I HA 0.017 4.196 4.170 0.015 0.000 0.295 98 I C 0.288 176.190 176.117 -0.358 0.000 1.280 98 I CA 0.203 61.233 61.300 -0.449 0.000 1.347 98 I CB -0.247 37.452 38.000 -0.502 0.000 1.051 98 I HN -0.293 nan 8.210 nan 0.000 0.460 99 F N 2.358 122.183 119.950 -0.208 0.000 2.833 99 F HA 0.204 4.740 4.527 0.014 0.000 0.327 99 F C 1.850 177.291 175.800 -0.597 0.000 1.184 99 F CA -0.428 57.392 58.000 -0.299 0.000 1.328 99 F CB -1.552 37.288 39.000 -0.266 0.000 1.440 99 F HN 0.232 nan 8.300 nan 0.000 0.569 100 H N 0.570 119.115 119.070 -0.874 0.000 2.428 100 H HA -0.031 4.535 4.556 0.016 0.000 0.296 100 H C -0.141 174.541 175.328 -1.076 0.000 1.062 100 H CA 1.802 56.867 56.048 -1.638 0.000 1.350 100 H CB 0.506 29.105 29.762 -1.939 0.000 1.403 100 H HN 0.477 nan 8.280 nan 0.000 0.533 101 D N -3.429 116.629 120.400 -0.571 0.000 2.738 101 D HA 0.023 4.672 4.640 0.015 0.000 0.320 101 D C -0.138 175.901 176.300 -0.435 0.000 1.316 101 D CA -0.682 53.013 54.000 -0.510 0.000 0.844 101 D CB -0.302 40.384 40.800 -0.191 0.000 1.381 101 D HN -0.135 nan 8.370 nan 0.000 0.465 102 Y N -0.651 119.619 120.300 -0.049 0.000 2.457 102 Y HA 0.133 4.691 4.550 0.013 0.000 0.292 102 Y C 2.191 178.086 175.900 -0.009 0.000 1.125 102 Y CA 0.711 58.791 58.100 -0.033 0.000 1.254 102 Y CB -0.166 38.277 38.460 -0.028 0.000 1.012 102 Y HN 0.516 nan 8.280 nan 0.000 0.555 103 E N 0.129 120.396 120.200 0.112 0.000 2.028 103 E HA -0.180 4.179 4.350 0.015 0.000 0.191 103 E C 2.367 179.018 176.600 0.085 0.000 0.988 103 E CA 1.312 57.765 56.400 0.089 0.000 0.799 103 E CB -0.340 29.407 29.700 0.078 0.000 0.755 103 E HN 0.209 nan 8.360 nan 0.000 0.447 104 V N 0.664 120.635 119.914 0.094 0.000 2.469 104 V HA -0.235 3.894 4.120 0.015 0.000 0.251 104 V C 1.958 178.148 176.094 0.160 0.000 1.064 104 V CA 1.621 63.998 62.300 0.128 0.000 1.066 104 V CB -0.275 31.637 31.823 0.148 0.000 0.667 104 V HN 0.318 nan 8.190 nan 0.000 0.461 105 I N -0.054 120.571 120.570 0.092 0.000 2.252 105 I HA -0.218 3.961 4.170 0.015 0.000 0.245 105 I C 2.531 178.669 176.117 0.034 0.000 1.102 105 I CA 2.083 63.417 61.300 0.057 0.000 1.385 105 I CB -0.385 37.599 38.000 -0.027 0.000 1.064 105 I HN 0.431 nan 8.210 nan 0.000 0.414 106 E N 0.969 121.195 120.200 0.042 0.000 2.110 106 E HA -0.259 4.100 4.350 0.015 0.000 0.193 106 E C 1.605 178.233 176.600 0.046 0.000 0.988 106 E CA 1.430 57.841 56.400 0.018 0.000 0.804 106 E CB 0.096 29.809 29.700 0.022 0.000 0.745 106 E HN 0.383 nan 8.360 nan 0.000 0.458 107 D N 0.835 121.301 120.400 0.110 0.000 2.117 107 D HA -0.178 4.471 4.640 0.015 0.000 0.197 107 D C 2.054 178.464 176.300 0.184 0.000 0.987 107 D CA 0.659 54.769 54.000 0.183 0.000 0.829 107 D CB -0.296 40.660 40.800 0.259 0.000 0.961 107 D HN 0.250 nan 8.370 nan 0.000 0.460 108 L N 0.422 121.762 121.223 0.196 0.000 2.017 108 L HA -0.196 4.153 4.340 0.015 0.000 0.208 108 L C 2.196 179.015 176.870 -0.084 0.000 1.073 108 L CA 1.647 56.464 54.840 -0.038 0.000 0.745 108 L CB -0.213 41.944 42.059 0.162 0.000 0.894 108 L HN -0.026 nan 8.230 nan 0.000 0.432 109 A N -0.020 122.757 122.820 -0.070 0.000 1.908 109 A HA -0.251 4.078 4.320 0.015 0.000 0.218 109 A C 2.259 179.803 177.584 -0.067 0.000 1.181 109 A CA 2.010 53.964 52.037 -0.138 0.000 0.627 109 A CB -0.431 18.481 19.000 -0.146 0.000 0.818 109 A HN 0.496 nan 8.150 nan 0.000 0.445 110 K N -1.485 118.909 120.400 -0.010 0.000 2.025 110 K HA -0.174 4.155 4.320 0.015 0.000 0.207 110 K C 2.102 178.750 176.600 0.081 0.000 1.049 110 K CA 1.642 57.947 56.287 0.030 0.000 0.933 110 K CB -0.377 32.139 32.500 0.027 0.000 0.714 110 K HN 0.783 nan 8.250 nan 0.000 0.438 111 H N 0.780 119.810 119.070 -0.067 0.000 2.319 111 H HA -0.088 4.477 4.556 0.015 0.000 0.299 111 H C 1.823 177.156 175.328 0.009 0.000 1.092 111 H CA 2.020 58.022 56.048 -0.076 0.000 1.302 111 H CB -0.118 29.356 29.762 -0.480 0.000 1.373 111 H HN 0.209 nan 8.280 nan 0.000 0.497 112 A N 0.234 123.007 122.820 -0.077 0.000 1.877 112 A HA -0.126 4.203 4.320 0.015 0.000 0.216 112 A C 2.722 180.401 177.584 0.158 0.000 1.186 112 A CA 1.823 53.842 52.037 -0.031 0.000 0.620 112 A CB -1.008 17.908 19.000 -0.140 0.000 0.822 112 A HN 0.355 nan 8.150 nan 0.000 0.443 113 V N -1.279 118.746 119.914 0.185 0.000 2.343 113 V HA -0.234 3.895 4.120 0.015 0.000 0.247 113 V C 2.302 178.536 176.094 0.235 0.000 1.051 113 V CA 2.147 64.619 62.300 0.286 0.000 1.036 113 V CB -0.938 31.015 31.823 0.217 0.000 0.654 113 V HN 0.618 nan 8.190 nan 0.000 0.451 114 F N 1.522 121.499 119.950 0.046 0.000 2.171 114 F HA -0.124 4.412 4.527 0.014 0.000 0.300 114 F C 2.299 178.162 175.800 0.104 0.000 1.090 114 F CA 1.587 59.624 58.000 0.061 0.000 1.293 114 F CB -0.396 38.614 39.000 0.016 0.000 1.013 114 F HN 0.181 nan 8.300 nan 0.000 0.486 115 N N 0.272 118.941 118.700 -0.052 0.000 2.270 115 N HA -0.122 4.627 4.740 0.015 0.000 0.181 115 N C 1.770 177.232 175.510 -0.080 0.000 1.016 115 N CA 0.769 53.728 53.050 -0.152 0.000 0.870 115 N CB -0.139 38.232 38.487 -0.193 0.000 0.979 115 N HN 0.237 nan 8.380 nan 0.000 0.431 116 K N 0.894 121.307 120.400 0.021 0.000 2.057 116 K HA -0.134 4.195 4.320 0.015 0.000 0.207 116 K C 1.952 178.551 176.600 -0.002 0.000 1.049 116 K CA 0.690 56.993 56.287 0.026 0.000 0.931 116 K CB -0.880 31.655 32.500 0.058 0.000 0.714 116 K HN 0.339 nan 8.250 nan 0.000 0.440 117 Y N 2.489 122.735 120.300 -0.091 0.000 2.128 117 Y HA -0.228 4.331 4.550 0.015 0.000 0.284 117 Y C 1.787 177.588 175.900 -0.164 0.000 1.154 117 Y CA 1.821 59.860 58.100 -0.102 0.000 1.149 117 Y CB -0.036 38.365 38.460 -0.098 0.000 0.976 117 Y HN -0.043 nan 8.280 nan 0.000 0.505 118 K N 0.064 120.222 120.400 -0.404 0.000 2.283 118 K HA -0.165 4.164 4.320 0.015 0.000 0.202 118 K C 1.684 178.091 176.600 -0.321 0.000 1.048 118 K CA 1.589 57.589 56.287 -0.478 0.000 0.948 118 K CB -0.144 32.126 32.500 -0.384 0.000 0.742 118 K HN 0.478 nan 8.250 nan 0.000 0.458 119 E N -0.309 119.766 120.200 -0.209 0.000 2.427 119 E HA -0.019 4.340 4.350 0.015 0.000 0.196 119 E C 0.671 177.202 176.600 -0.114 0.000 1.028 119 E CA 0.423 56.755 56.400 -0.113 0.000 0.864 119 E CB 0.369 30.042 29.700 -0.045 0.000 0.813 119 E HN 0.470 nan 8.360 nan 0.000 0.514 120 G N 0.490 109.199 108.800 -0.151 0.000 2.140 120 G HA2 -0.221 3.748 3.960 0.015 0.000 0.211 120 G HA3 -0.221 3.748 3.960 0.015 0.000 0.211 120 G C -0.026 174.894 174.900 0.033 0.000 1.013 120 G CA -0.064 45.046 45.100 0.016 0.000 0.705 120 G HN 0.124 nan 8.290 nan 0.000 0.508 121 V N 1.159 121.046 119.914 -0.046 0.000 2.461 121 V HA 0.432 4.561 4.120 0.015 0.000 0.275 121 V C 1.680 177.722 176.094 -0.086 0.000 1.047 121 V CA 0.288 62.541 62.300 -0.080 0.000 0.955 121 V CB 1.508 33.292 31.823 -0.064 0.000 0.988 121 V HN 0.909 nan 8.190 nan 0.000 0.471 122 V N 3.127 122.920 119.914 -0.203 0.000 3.431 122 V HA 0.451 4.580 4.120 0.015 0.000 0.253 122 V C 0.352 176.443 176.094 -0.005 0.000 1.184 122 V CA 0.492 62.667 62.300 -0.207 0.000 1.104 122 V CB 0.222 31.598 31.823 -0.745 0.000 0.799 122 V HN 0.554 nan 8.190 nan 0.000 0.462 123 L N 1.706 122.913 121.223 -0.027 0.000 2.441 123 L HA 0.776 5.125 4.340 0.015 0.000 0.270 123 L C -1.184 175.658 176.870 -0.046 0.000 0.973 123 L CA -0.692 54.161 54.840 0.022 0.000 0.842 123 L CB 1.947 44.019 42.059 0.022 0.000 1.239 123 L HN 0.336 nan 8.230 nan 0.000 0.406 124 M N 4.621 124.185 119.600 -0.060 0.000 2.106 124 M HA 0.399 4.888 4.480 0.015 0.000 0.288 124 M C -1.517 174.673 176.300 -0.184 0.000 0.941 124 M CA -0.045 55.131 55.300 -0.207 0.000 0.934 124 M CB 1.749 34.158 32.600 -0.317 0.000 1.551 124 M HN 0.443 nan 8.290 nan 0.000 0.437 125 E N 4.317 124.411 120.200 -0.177 0.000 2.081 125 E HA 0.335 4.694 4.350 0.015 0.000 0.281 125 E C -1.294 175.250 176.600 -0.094 0.000 0.986 125 E CA -0.313 56.045 56.400 -0.071 0.000 0.796 125 E CB 0.919 30.602 29.700 -0.029 0.000 1.085 125 E HN 0.458 nan 8.360 nan 0.000 0.398 126 F N 2.815 122.825 119.950 0.100 0.000 2.379 126 F HA 0.332 4.868 4.527 0.014 0.000 0.332 126 F C 0.888 176.776 175.800 0.147 0.000 1.096 126 F CA -0.686 57.380 58.000 0.110 0.000 1.105 126 F CB 0.980 40.064 39.000 0.139 0.000 1.189 126 F HN 0.325 nan 8.300 nan 0.000 0.515 127 R N 2.667 123.379 120.500 0.353 0.000 2.750 127 R HA 0.733 5.082 4.340 0.015 0.000 0.281 127 R C -2.033 174.462 176.300 0.325 0.000 0.972 127 R CA -0.883 55.355 56.100 0.230 0.000 0.912 127 R CB 2.030 32.294 30.300 -0.061 0.000 1.187 127 R HN 0.691 nan 8.270 nan 0.000 0.464 128 Y N -1.526 118.887 120.300 0.189 0.000 2.597 128 Y HA 0.564 5.125 4.550 0.017 0.000 0.340 128 Y C -1.483 174.524 175.900 0.180 0.000 1.097 128 Y CA -1.167 57.054 58.100 0.202 0.000 1.037 128 Y CB 2.155 40.731 38.460 0.194 0.000 1.305 128 Y HN 0.639 nan 8.280 nan 0.000 0.463 129 S N 4.328 120.113 115.700 0.140 0.000 2.448 129 S HA 0.426 4.905 4.470 0.015 0.000 0.320 129 S C -1.973 172.683 174.600 0.094 0.000 1.071 129 S CA -1.829 56.386 58.200 0.026 0.000 1.113 129 S CB 0.833 64.128 63.200 0.159 0.000 0.972 129 S HN 0.619 nan 8.310 nan 0.000 0.465 130 P HA -0.137 nan 4.420 nan 0.000 0.215 130 P C 1.727 179.050 177.300 0.038 0.000 1.153 130 P CA 1.725 64.837 63.100 0.020 0.000 0.853 130 P CB -0.493 31.049 31.700 -0.263 0.000 0.788 131 T N -3.369 111.227 114.554 0.069 0.000 2.821 131 T HA -0.182 4.177 4.350 0.015 0.000 0.267 131 T C 1.722 176.549 174.700 0.212 0.000 1.046 131 T CA 0.744 62.955 62.100 0.185 0.000 1.139 131 T CB -1.384 67.654 68.868 0.283 0.000 0.871 131 T HN -0.081 nan 8.240 nan 0.000 0.454 132 F N 2.196 122.111 119.950 -0.058 0.000 2.146 132 F HA 0.083 4.617 4.527 0.012 0.000 0.298 132 F C 2.169 178.028 175.800 0.098 0.000 1.096 132 F CA 0.461 58.335 58.000 -0.210 0.000 1.275 132 F CB -0.599 38.330 39.000 -0.119 0.000 1.008 132 F HN 0.035 nan 8.300 nan 0.000 0.480 133 V N 0.287 120.049 119.914 -0.253 0.000 2.453 133 V HA -0.186 3.942 4.120 0.015 0.000 0.247 133 V C 2.665 178.566 176.094 -0.322 0.000 1.048 133 V CA 1.595 63.502 62.300 -0.655 0.000 1.049 133 V CB -1.334 30.130 31.823 -0.597 0.000 0.672 133 V HN 0.456 nan 8.190 nan 0.000 0.457 134 A N 0.439 123.195 122.820 -0.106 0.000 1.970 134 A HA -0.097 4.232 4.320 0.015 0.000 0.216 134 A C 2.046 179.622 177.584 -0.013 0.000 1.170 134 A CA 1.390 53.405 52.037 -0.037 0.000 0.645 134 A CB -0.615 18.401 19.000 0.027 0.000 0.816 134 A HN 0.662 nan 8.150 nan 0.000 0.447 135 F N 0.672 120.597 119.950 -0.043 0.000 2.216 135 F HA -0.063 4.474 4.527 0.017 0.000 0.300 135 F C 1.785 177.567 175.800 -0.029 0.000 1.085 135 F CA 1.850 59.847 58.000 -0.004 0.000 1.326 135 F CB -0.353 38.675 39.000 0.046 0.000 1.027 135 F HN 0.079 nan 8.300 nan 0.000 0.497 136 K N 0.246 120.023 120.400 -1.039 0.000 2.057 136 K HA -0.080 4.249 4.320 0.015 0.000 0.206 136 K C 0.946 177.178 176.600 -0.613 0.000 1.050 136 K CA 1.662 57.373 56.287 -0.959 0.000 0.935 136 K CB -0.704 31.235 32.500 -0.935 0.000 0.715 136 K HN 0.522 nan 8.250 nan 0.000 0.439 137 Y N 0.756 120.855 120.300 -0.336 0.000 2.636 137 Y HA 0.311 4.870 4.550 0.015 0.000 0.260 137 Y C -0.377 175.410 175.900 -0.188 0.000 1.177 137 Y CA -0.584 57.352 58.100 -0.274 0.000 1.209 137 Y CB 0.122 38.358 38.460 -0.373 0.000 1.166 137 Y HN 0.049 nan 8.280 nan 0.000 0.531 138 N N 1.513 120.197 118.700 -0.028 0.000 2.714 138 N HA -0.199 4.550 4.740 0.015 0.000 0.253 138 N C -0.711 174.813 175.510 0.024 0.000 1.024 138 N CA 0.673 53.731 53.050 0.014 0.000 0.726 138 N CB -1.106 37.390 38.487 0.016 0.000 0.908 138 N HN 0.411 nan 8.380 nan 0.000 0.542 139 L N -0.260 120.966 121.223 0.006 0.000 2.456 139 L HA 0.280 4.628 4.340 0.015 0.000 0.257 139 L C 1.063 178.008 176.870 0.124 0.000 1.162 139 L CA -0.528 54.333 54.840 0.035 0.000 0.808 139 L CB 0.474 42.457 42.059 -0.127 0.000 1.136 139 L HN 0.030 nan 8.230 nan 0.000 0.466 140 D N 0.979 121.528 120.400 0.248 0.000 2.317 140 D HA 0.131 4.780 4.640 0.015 0.000 0.252 140 D C 1.033 177.436 176.300 0.172 0.000 1.174 140 D CA -0.279 53.827 54.000 0.175 0.000 0.866 140 D CB 1.217 42.103 40.800 0.143 0.000 1.127 140 D HN 0.466 nan 8.370 nan 0.000 0.467 141 I N 1.050 121.661 120.570 0.069 0.000 2.394 141 I HA -0.124 4.054 4.170 0.015 0.000 0.251 141 I C 1.417 177.621 176.117 0.144 0.000 1.136 141 I CA 0.592 61.878 61.300 -0.024 0.000 1.425 141 I CB -0.084 37.683 38.000 -0.389 0.000 1.079 141 I HN 0.217 nan 8.210 nan 0.000 0.425 142 E N 1.968 122.315 120.200 0.245 0.000 2.051 142 E HA -0.136 4.223 4.350 0.015 0.000 0.192 142 E C 2.419 179.147 176.600 0.214 0.000 0.991 142 E CA 1.386 58.002 56.400 0.360 0.000 0.799 142 E CB -0.291 29.583 29.700 0.289 0.000 0.748 142 E HN 0.615 nan 8.360 nan 0.000 0.449 143 L N 0.371 121.640 121.223 0.077 0.000 2.156 143 L HA -0.082 4.267 4.340 0.015 0.000 0.208 143 L C 2.543 179.435 176.870 0.037 0.000 1.095 143 L CA 0.460 55.222 54.840 -0.130 0.000 0.770 143 L CB -0.347 41.343 42.059 -0.614 0.000 0.914 143 L HN 0.078 nan 8.230 nan 0.000 0.439 144 I N -0.368 120.358 120.570 0.260 0.000 2.127 144 I HA -0.372 3.807 4.170 0.015 0.000 0.241 144 I C 2.660 178.866 176.117 0.148 0.000 1.075 144 I CA 1.662 63.109 61.300 0.244 0.000 1.334 144 I CB -0.392 37.723 38.000 0.191 0.000 1.040 144 I HN 0.294 nan 8.210 nan 0.000 0.405 145 H N 0.849 120.020 119.070 0.168 0.000 2.387 145 H HA -0.190 4.376 4.556 0.017 0.000 0.299 145 H C 2.267 177.590 175.328 -0.009 0.000 1.099 145 H CA 1.855 57.998 56.048 0.158 0.000 1.315 145 H CB 0.020 29.993 29.762 0.351 0.000 1.380 145 H HN 0.330 nan 8.280 nan 0.000 0.513 146 Q N -0.436 119.353 119.800 -0.019 0.000 2.084 146 Q HA -0.124 4.225 4.340 0.015 0.000 0.202 146 Q C 2.555 178.481 176.000 -0.123 0.000 0.978 146 Q CA 1.172 56.910 55.803 -0.107 0.000 0.844 146 Q CB -0.130 28.580 28.738 -0.046 0.000 0.898 146 Q HN 0.629 nan 8.270 nan 0.000 0.426 147 A N 0.788 123.566 122.820 -0.070 0.000 1.902 147 A HA -0.169 4.160 4.320 0.015 0.000 0.217 147 A C 2.009 179.526 177.584 -0.111 0.000 1.181 147 A CA 1.101 53.108 52.037 -0.048 0.000 0.623 147 A CB -0.546 18.481 19.000 0.046 0.000 0.818 147 A HN 0.290 nan 8.150 nan 0.000 0.443 148 I N -0.691 119.765 120.570 -0.191 0.000 2.163 148 I HA -0.197 3.982 4.170 0.015 0.000 0.240 148 I C 2.389 178.363 176.117 -0.238 0.000 1.081 148 I CA 1.067 62.209 61.300 -0.262 0.000 1.353 148 I CB -0.353 37.374 38.000 -0.455 0.000 1.054 148 I HN 0.148 nan 8.210 nan 0.000 0.407 149 V N 1.340 121.063 119.914 -0.319 0.000 2.282 149 V HA -0.360 3.769 4.120 0.015 0.000 0.249 149 V C 2.546 178.551 176.094 -0.150 0.000 1.057 149 V CA 2.356 64.495 62.300 -0.268 0.000 1.032 149 V CB -0.751 30.844 31.823 -0.381 0.000 0.645 149 V HN 0.466 nan 8.190 nan 0.000 0.447 150 K N 0.189 120.511 120.400 -0.129 0.000 2.097 150 K HA -0.126 4.202 4.320 0.015 0.000 0.206 150 K C 2.123 178.684 176.600 -0.065 0.000 1.049 150 K CA 1.688 57.927 56.287 -0.080 0.000 0.933 150 K CB -0.574 31.887 32.500 -0.065 0.000 0.717 150 K HN 0.466 nan 8.250 nan 0.000 0.442 151 G N 1.432 110.190 108.800 -0.071 0.000 2.402 151 G HA2 -0.194 3.775 3.960 0.015 0.000 0.216 151 G HA3 -0.194 3.775 3.960 0.015 0.000 0.216 151 G C 1.508 176.381 174.900 -0.045 0.000 1.162 151 G CA 0.916 45.985 45.100 -0.051 0.000 0.777 151 G HN 0.262 nan 8.290 nan 0.000 0.539 152 I N 0.517 121.055 120.570 -0.053 0.000 2.142 152 I HA -0.171 4.008 4.170 0.015 0.000 0.240 152 I C 2.814 178.917 176.117 -0.022 0.000 1.078 152 I CA 1.358 62.648 61.300 -0.016 0.000 1.343 152 I CB -0.199 37.805 38.000 0.006 0.000 1.046 152 I HN 0.105 nan 8.210 nan 0.000 0.405 153 K N 0.506 120.885 120.400 -0.036 0.000 2.113 153 K HA -0.238 4.091 4.320 0.015 0.000 0.208 153 K C 2.031 178.593 176.600 -0.063 0.000 1.047 153 K CA 1.569 57.832 56.287 -0.040 0.000 0.928 153 K CB -0.233 32.251 32.500 -0.027 0.000 0.716 153 K HN 0.383 nan 8.250 nan 0.000 0.446 154 E N 0.435 120.602 120.200 -0.055 0.000 2.038 154 E HA -0.180 4.179 4.350 0.015 0.000 0.195 154 E C 2.080 178.632 176.600 -0.079 0.000 1.000 154 E CA 1.429 57.793 56.400 -0.061 0.000 0.803 154 E CB 0.035 29.705 29.700 -0.050 0.000 0.750 154 E HN 0.051 nan 8.360 nan 0.000 0.448 155 V N 1.171 121.047 119.914 -0.064 0.000 2.343 155 V HA -0.232 3.896 4.120 0.015 0.000 0.247 155 V C 2.564 178.592 176.094 -0.111 0.000 1.051 155 V CA 1.725 63.987 62.300 -0.064 0.000 1.036 155 V CB -0.576 31.249 31.823 0.003 0.000 0.654 155 V HN 0.309 nan 8.190 nan 0.000 0.451 156 V N -1.197 118.637 119.914 -0.133 0.000 2.427 156 V HA -0.225 3.904 4.120 0.015 0.000 0.248 156 V C 2.130 177.962 176.094 -0.437 0.000 1.051 156 V CA 2.087 64.241 62.300 -0.243 0.000 1.048 156 V CB -0.857 30.836 31.823 -0.216 0.000 0.666 156 V HN 0.596 nan 8.190 nan 0.000 0.456 157 E N 0.470 120.444 120.200 -0.376 0.000 2.072 157 E HA -0.157 4.202 4.350 0.015 0.000 0.191 157 E C 2.125 178.609 176.600 -0.194 0.000 0.985 157 E CA 1.473 57.670 56.400 -0.338 0.000 0.801 157 E CB -0.304 29.302 29.700 -0.155 0.000 0.750 157 E HN 0.569 nan 8.360 nan 0.000 0.452 158 L N 0.735 121.868 121.223 -0.150 0.000 2.127 158 L HA -0.165 4.184 4.340 0.015 0.000 0.211 158 L C 1.684 178.476 176.870 -0.131 0.000 1.089 158 L CA 1.255 56.025 54.840 -0.117 0.000 0.757 158 L CB 0.015 42.006 42.059 -0.113 0.000 0.899 158 L HN 0.095 nan 8.230 nan 0.000 0.434 159 L N 0.049 121.161 121.223 -0.184 0.000 2.627 159 L HA 0.102 4.451 4.340 0.015 0.000 0.232 159 L C 0.530 177.315 176.870 -0.142 0.000 1.150 159 L CA 0.565 55.271 54.840 -0.223 0.000 0.917 159 L CB -1.431 40.421 42.059 -0.345 0.000 1.104 159 L HN 0.380 nan 8.230 nan 0.000 0.445 160 D N 0.794 121.129 120.400 -0.108 0.000 2.701 160 D HA -0.306 4.343 4.640 0.015 0.000 0.235 160 D C 0.428 176.784 176.300 0.093 0.000 1.155 160 D CA 0.679 54.691 54.000 0.020 0.000 0.649 160 D CB -1.036 39.797 40.800 0.055 0.000 1.050 160 D HN 0.628 nan 8.370 nan 0.000 0.425 161 H N -2.081 116.944 119.070 -0.075 0.000 2.741 161 H HA -0.206 4.358 4.556 0.015 0.000 0.305 161 H C 1.032 176.255 175.328 -0.174 0.000 1.169 161 H CA 1.211 57.159 56.048 -0.166 0.000 1.144 161 H CB -0.585 29.085 29.762 -0.152 0.000 1.397 161 H HN 0.442 nan 8.280 nan 0.000 0.409 162 K N 0.391 120.804 120.400 0.022 0.000 2.418 162 K HA 0.206 4.535 4.320 0.015 0.000 0.195 162 K C 1.228 177.945 176.600 0.195 0.000 1.035 162 K CA 0.275 56.664 56.287 0.169 0.000 1.003 162 K CB 1.015 33.683 32.500 0.281 0.000 0.793 162 K HN 0.450 nan 8.250 nan 0.000 0.494 163 I N 0.617 121.230 120.570 0.072 0.000 2.569 163 I HA 0.185 4.364 4.170 0.015 0.000 0.296 163 I C -1.296 174.780 176.117 -0.068 0.000 1.028 163 I CA -0.953 60.396 61.300 0.081 0.000 1.082 163 I CB 1.552 39.647 38.000 0.157 0.000 1.264 163 I HN 0.038 nan 8.210 nan 0.000 0.429 164 H N 5.217 124.358 119.070 0.118 0.000 2.476 164 H HA 0.580 5.144 4.556 0.015 0.000 0.328 164 H C -0.948 174.428 175.328 0.079 0.000 1.073 164 H CA -0.341 55.777 56.048 0.117 0.000 1.229 164 H CB 1.816 31.648 29.762 0.116 0.000 1.432 164 H HN 0.239 nan 8.280 nan 0.000 0.477 165 V N 2.464 122.493 119.914 0.192 0.000 2.656 165 V HA 0.784 4.913 4.120 0.015 0.000 0.307 165 V C -0.252 175.943 176.094 0.168 0.000 1.051 165 V CA -0.687 61.703 62.300 0.149 0.000 0.893 165 V CB 1.615 33.547 31.823 0.181 0.000 0.999 165 V HN 0.938 nan 8.190 nan 0.000 0.426 166 A N 4.506 127.422 122.820 0.160 0.000 2.485 166 A HA 0.983 5.312 4.320 0.015 0.000 0.292 166 A C -1.384 176.349 177.584 0.249 0.000 1.147 166 A CA -0.706 51.442 52.037 0.184 0.000 0.750 166 A CB 1.629 20.731 19.000 0.171 0.000 1.331 166 A HN 0.735 nan 8.150 nan 0.000 0.419 167 L N 0.720 122.111 121.223 0.279 0.000 2.346 167 L HA 0.617 4.966 4.340 0.015 0.000 0.274 167 L C -0.403 176.798 176.870 0.551 0.000 1.007 167 L CA -0.197 54.893 54.840 0.418 0.000 0.818 167 L CB 1.881 44.171 42.059 0.384 0.000 1.284 167 L HN 0.720 nan 8.230 nan 0.000 0.424 168 M N 2.160 122.082 119.600 0.536 0.000 2.528 168 M HA 0.374 4.863 4.480 0.015 0.000 0.321 168 M C -0.911 175.531 176.300 0.236 0.000 1.153 168 M CA -0.452 55.103 55.300 0.425 0.000 0.951 168 M CB 2.367 35.114 32.600 0.245 0.000 1.705 168 M HN 0.568 nan 8.290 nan 0.000 0.451 169 C N 4.198 123.387 119.300 -0.186 0.000 2.350 169 C HA 0.690 5.159 4.460 0.015 0.000 0.348 169 C C -0.338 174.474 174.990 -0.297 0.000 1.260 169 C CA -0.524 58.160 59.018 -0.557 0.000 1.966 169 C CB -0.296 26.728 27.740 -1.192 0.000 2.380 169 C HN 0.801 nan 8.230 nan 0.000 0.535 170 I N 5.558 125.946 120.570 -0.303 0.000 2.378 170 I HA 0.424 4.603 4.170 0.015 0.000 0.291 170 I C 0.906 176.861 176.117 -0.270 0.000 0.992 170 I CA -0.068 61.046 61.300 -0.309 0.000 1.154 170 I CB 1.379 39.280 38.000 -0.165 0.000 1.315 170 I HN 0.843 nan 8.210 nan 0.000 0.448 171 G N 4.138 112.694 108.800 -0.407 0.000 2.377 171 G HA2 0.568 4.537 3.960 0.015 0.000 0.299 171 G HA3 0.568 4.537 3.960 0.015 0.000 0.299 171 G C -1.105 173.657 174.900 -0.230 0.000 1.150 171 G CA -0.211 44.787 45.100 -0.170 0.000 0.847 171 G HN 0.709 nan 8.290 nan 0.000 0.501 172 D N -0.930 119.358 120.400 -0.187 0.000 2.592 172 D HA 0.659 5.308 4.640 0.015 0.000 0.263 172 D C -0.795 175.353 176.300 -0.253 0.000 1.132 172 D CA -0.716 53.065 54.000 -0.366 0.000 0.996 172 D CB 1.415 42.066 40.800 -0.247 0.000 1.442 172 D HN 0.238 nan 8.370 nan 0.000 0.486 173 T N -1.154 113.241 114.554 -0.265 0.000 2.879 173 T HA 0.654 5.013 4.350 0.015 0.000 0.290 173 T C 0.528 175.031 174.700 -0.328 0.000 0.993 173 T CA -0.037 61.980 62.100 -0.139 0.000 0.975 173 T CB 1.381 70.343 68.868 0.157 0.000 0.981 173 T HN 0.913 nan 8.240 nan 0.000 0.439 174 G N 2.458 111.038 108.800 -0.368 0.000 2.738 174 G HA2 -0.075 3.894 3.960 0.015 0.000 0.195 174 G HA3 -0.075 3.894 3.960 0.015 0.000 0.195 174 G C -0.189 174.554 174.900 -0.262 0.000 1.001 174 G CA 0.009 44.808 45.100 -0.502 0.000 0.759 174 G HN 1.058 nan 8.290 nan 0.000 0.494 175 H N -0.777 118.140 119.070 -0.255 0.000 2.737 175 H HA 0.846 5.414 4.556 0.019 0.000 0.358 175 H C 0.990 176.128 175.328 -0.317 0.000 1.187 175 H CA -0.319 55.528 56.048 -0.335 0.000 1.221 175 H CB 1.108 30.590 29.762 -0.467 0.000 1.799 175 H HN -0.161 nan 8.280 nan 0.000 0.568 176 E N 1.156 121.185 120.200 -0.285 0.000 2.153 176 E HA -0.090 4.269 4.350 0.015 0.000 0.194 176 E C 1.378 177.910 176.600 -0.114 0.000 0.988 176 E CA 1.425 57.724 56.400 -0.168 0.000 0.811 176 E CB -0.323 29.324 29.700 -0.088 0.000 0.746 176 E HN 0.712 nan 8.360 nan 0.000 0.466 177 A N 0.440 123.245 122.820 -0.023 0.000 2.415 177 A HA 0.436 4.765 4.320 0.015 0.000 0.248 177 A C 0.848 178.393 177.584 -0.065 0.000 1.299 177 A CA 0.302 52.375 52.037 0.060 0.000 0.899 177 A CB -0.074 19.072 19.000 0.244 0.000 0.997 177 A HN 0.096 nan 8.150 nan 0.000 0.506 178 A N 1.005 123.532 122.820 -0.487 0.000 2.524 178 A HA 0.425 4.754 4.320 0.015 0.000 0.250 178 A C 0.244 177.716 177.584 -0.186 0.000 1.078 178 A CA 0.103 51.835 52.037 -0.507 0.000 0.761 178 A CB -0.150 18.453 19.000 -0.662 0.000 1.012 178 A HN 0.378 nan 8.150 nan 0.000 0.500 179 N N 2.808 121.446 118.700 -0.102 0.000 2.664 179 N HA 0.178 4.927 4.740 0.015 0.000 0.268 179 N C 0.323 175.803 175.510 -0.049 0.000 1.222 179 N CA -0.448 52.568 53.050 -0.057 0.000 0.805 179 N CB 0.724 39.200 38.487 -0.019 0.000 1.399 179 N HN 0.466 nan 8.380 nan 0.000 0.547 180 I N 1.930 122.440 120.570 -0.100 0.000 2.226 180 I HA -0.240 3.939 4.170 0.015 0.000 0.245 180 I C 2.399 178.486 176.117 -0.051 0.000 1.100 180 I CA 1.098 62.336 61.300 -0.104 0.000 1.374 180 I CB 0.104 37.907 38.000 -0.328 0.000 1.057 180 I HN 0.501 nan 8.210 nan 0.000 0.413 181 K N 1.351 121.713 120.400 -0.063 0.000 2.026 181 K HA -0.200 4.129 4.320 0.015 0.000 0.208 181 K C 2.262 178.850 176.600 -0.021 0.000 1.048 181 K CA 1.545 57.805 56.287 -0.044 0.000 0.929 181 K CB -0.174 32.319 32.500 -0.012 0.000 0.713 181 K HN 0.276 nan 8.250 nan 0.000 0.439 182 A N 0.923 123.745 122.820 0.003 0.000 1.892 182 A HA -0.193 4.136 4.320 0.015 0.000 0.218 182 A C 2.190 179.810 177.584 0.059 0.000 1.188 182 A CA 2.354 54.409 52.037 0.030 0.000 0.631 182 A CB -0.779 18.235 19.000 0.023 0.000 0.822 182 A HN 0.433 nan 8.150 nan 0.000 0.447 183 S N -0.160 115.576 115.700 0.060 0.000 2.368 183 S HA -0.029 4.450 4.470 0.015 0.000 0.225 183 S C 2.276 176.927 174.600 0.085 0.000 1.030 183 S CA 1.210 59.488 58.200 0.131 0.000 0.999 183 S CB -0.488 62.819 63.200 0.178 0.000 0.844 183 S HN 0.830 nan 8.310 nan 0.000 0.459 184 A N 2.008 124.752 122.820 -0.128 0.000 1.930 184 A HA -0.128 4.201 4.320 0.015 0.000 0.217 184 A C 1.803 179.191 177.584 -0.326 0.000 1.175 184 A CA 1.530 53.183 52.037 -0.639 0.000 0.627 184 A CB -0.588 17.996 19.000 -0.694 0.000 0.815 184 A HN 0.331 nan 8.150 nan 0.000 0.443 185 D N -0.985 119.350 120.400 -0.109 0.000 2.097 185 D HA -0.131 4.518 4.640 0.015 0.000 0.195 185 D C 1.605 177.904 176.300 -0.002 0.000 0.989 185 D CA 1.167 55.149 54.000 -0.030 0.000 0.827 185 D CB -0.460 40.359 40.800 0.032 0.000 0.966 185 D HN 0.440 nan 8.370 nan 0.000 0.456 186 F N 1.188 121.097 119.950 -0.069 0.000 2.102 186 F HA -0.233 4.302 4.527 0.013 0.000 0.298 186 F C 2.526 178.341 175.800 0.025 0.000 1.105 186 F CA 1.115 59.122 58.000 0.011 0.000 1.239 186 F CB -0.568 38.464 39.000 0.054 0.000 0.991 186 F HN 0.050 nan 8.300 nan 0.000 0.474 187 C N 0.916 120.181 119.300 -0.059 0.000 2.376 187 C HA -0.243 4.225 4.460 0.015 0.000 0.275 187 C C 2.805 177.730 174.990 -0.110 0.000 1.200 187 C CA 1.778 60.667 59.018 -0.215 0.000 1.756 187 C CB -1.450 26.054 27.740 -0.392 0.000 2.050 187 C HN 0.557 nan 8.230 nan 0.000 0.460 188 L N 0.563 121.662 121.223 -0.208 0.000 2.093 188 L HA -0.113 4.236 4.340 0.015 0.000 0.208 188 L C 2.719 179.475 176.870 -0.191 0.000 1.085 188 L CA 1.939 56.660 54.840 -0.198 0.000 0.755 188 L CB -0.824 41.086 42.059 -0.249 0.000 0.904 188 L HN 0.450 nan 8.230 nan 0.000 0.435 189 K N -0.394 119.850 120.400 -0.260 0.000 2.147 189 K HA -0.169 4.160 4.320 0.015 0.000 0.205 189 K C 1.091 177.337 176.600 -0.590 0.000 1.049 189 K CA 1.202 57.241 56.287 -0.412 0.000 0.936 189 K CB 0.069 32.276 32.500 -0.488 0.000 0.722 189 K HN 0.408 nan 8.250 nan 0.000 0.446 190 H N 0.033 118.955 119.070 -0.247 0.000 2.503 190 H HA 0.103 4.667 4.556 0.014 0.000 0.296 190 H C 0.755 176.069 175.328 -0.022 0.000 1.097 190 H CA -0.100 55.826 56.048 -0.203 0.000 1.055 190 H CB 0.732 30.198 29.762 -0.493 0.000 1.580 190 H HN 0.214 nan 8.280 nan 0.000 0.546 191 K N 1.346 121.770 120.400 0.039 0.000 2.144 191 K HA -0.225 4.104 4.320 0.015 0.000 0.209 191 K C 2.067 178.704 176.600 0.061 0.000 1.047 191 K CA 1.462 57.778 56.287 0.048 0.000 0.927 191 K CB 0.176 32.656 32.500 -0.034 0.000 0.716 191 K HN 0.306 nan 8.250 nan 0.000 0.454 192 A N 0.975 123.816 122.820 0.035 0.000 1.969 192 A HA -0.167 4.162 4.320 0.015 0.000 0.218 192 A C 1.480 179.083 177.584 0.032 0.000 1.169 192 A CA 1.895 53.952 52.037 0.033 0.000 0.635 192 A CB -0.188 18.829 19.000 0.030 0.000 0.810 192 A HN 0.350 nan 8.150 nan 0.000 0.445 193 D N -1.764 118.631 120.400 -0.008 0.000 2.327 193 D HA 0.136 4.785 4.640 0.015 0.000 0.205 193 D C -0.518 175.702 176.300 -0.132 0.000 0.989 193 D CA 0.369 54.303 54.000 -0.109 0.000 0.873 193 D CB 0.054 40.746 40.800 -0.180 0.000 0.955 193 D HN 0.348 nan 8.370 nan 0.000 0.515 194 F N 0.845 120.889 119.950 0.157 0.000 2.415 194 F HA 0.122 4.659 4.527 0.017 0.000 0.348 194 F C 1.409 177.281 175.800 0.120 0.000 1.119 194 F CA -1.012 57.084 58.000 0.160 0.000 1.069 194 F CB 1.786 40.865 39.000 0.131 0.000 1.124 194 F HN -0.319 nan 8.300 nan 0.000 0.472 195 V N 0.364 120.491 119.914 0.355 0.000 3.590 195 V HA 0.611 4.740 4.120 0.015 0.000 0.265 195 V C 0.622 176.825 176.094 0.182 0.000 1.239 195 V CA 0.753 63.203 62.300 0.250 0.000 1.117 195 V CB -0.279 31.718 31.823 0.290 0.000 0.818 195 V HN 0.744 nan 8.190 nan 0.000 0.451 196 G N -0.807 108.145 108.800 0.254 0.000 2.677 196 G HA2 0.572 4.541 3.960 0.015 0.000 0.291 196 G HA3 0.572 4.541 3.960 0.015 0.000 0.291 196 G C -2.161 172.877 174.900 0.231 0.000 1.435 196 G CA -0.638 44.554 45.100 0.153 0.000 0.826 196 G HN 0.100 nan 8.290 nan 0.000 0.491 197 F N 0.750 120.711 119.950 0.018 0.000 2.532 197 F HA 0.738 5.272 4.527 0.011 0.000 0.321 197 F C -0.966 174.916 175.800 0.136 0.000 1.089 197 F CA -1.039 56.970 58.000 0.015 0.000 0.926 197 F CB 2.592 41.582 39.000 -0.018 0.000 1.168 197 F HN 0.521 nan 8.300 nan 0.000 0.459 198 D N 2.201 122.306 120.400 -0.492 0.000 2.552 198 D HA 0.256 4.905 4.640 0.015 0.000 0.239 198 D C -1.898 174.221 176.300 -0.302 0.000 1.139 198 D CA -0.243 53.627 54.000 -0.216 0.000 0.914 198 D CB 1.520 42.263 40.800 -0.094 0.000 1.461 198 D HN 0.610 nan 8.370 nan 0.000 0.462 199 H N 0.834 119.855 119.070 -0.081 0.000 2.589 199 H HA 0.674 5.237 4.556 0.013 0.000 0.351 199 H C -0.781 174.500 175.328 -0.079 0.000 1.074 199 H CA -0.491 55.516 56.048 -0.068 0.000 1.203 199 H CB 1.387 31.204 29.762 0.092 0.000 1.558 199 H HN 0.509 nan 8.280 nan 0.000 0.522 200 G N 1.415 109.743 108.800 -0.786 0.000 3.135 200 G HA2 0.567 4.536 3.960 0.015 0.000 0.278 200 G HA3 0.567 4.536 3.960 0.015 0.000 0.278 200 G C 0.034 174.548 174.900 -0.644 0.000 1.302 200 G CA -0.266 44.375 45.100 -0.765 0.000 0.880 200 G HN 1.072 nan 8.290 nan 0.000 0.574 201 G N -0.940 107.619 108.800 -0.401 0.000 2.498 201 G HA2 -0.197 3.772 3.960 0.015 0.000 0.251 201 G HA3 -0.197 3.772 3.960 0.015 0.000 0.251 201 G C 0.067 174.915 174.900 -0.086 0.000 1.170 201 G CA 0.166 45.101 45.100 -0.274 0.000 0.944 201 G HN 1.085 nan 8.290 nan 0.000 0.567 202 H N 1.639 120.703 119.070 -0.009 0.000 2.928 202 H HA 0.354 4.918 4.556 0.013 0.000 0.338 202 H C 0.686 176.097 175.328 0.139 0.000 1.047 202 H CA 0.523 56.606 56.048 0.057 0.000 1.435 202 H CB 0.694 30.493 29.762 0.061 0.000 1.428 202 H HN 0.570 nan 8.280 nan 0.000 0.590 203 E N 4.046 124.390 120.200 0.240 0.000 2.029 203 E HA 0.146 4.504 4.350 0.015 0.000 0.276 203 E C -0.646 176.052 176.600 0.163 0.000 1.163 203 E CA -0.635 55.886 56.400 0.201 0.000 0.909 203 E CB 0.222 30.000 29.700 0.130 0.000 1.046 203 E HN 0.392 nan 8.360 nan 0.000 0.406 204 V N 1.288 121.302 119.914 0.167 0.000 2.994 204 V HA 0.372 4.501 4.120 0.015 0.000 0.318 204 V C 0.068 176.186 176.094 0.040 0.000 1.085 204 V CA -1.207 61.153 62.300 0.100 0.000 0.998 204 V CB 1.774 33.681 31.823 0.139 0.000 1.063 204 V HN 0.484 nan 8.190 nan 0.000 0.447 205 D N 1.430 121.847 120.400 0.029 0.000 2.358 205 D HA 0.183 4.832 4.640 0.015 0.000 0.258 205 D C 0.722 177.018 176.300 -0.007 0.000 1.223 205 D CA 0.196 54.198 54.000 0.003 0.000 0.886 205 D CB 0.960 41.759 40.800 -0.002 0.000 1.120 205 D HN 0.625 nan 8.370 nan 0.000 0.482 206 L N 3.979 125.185 121.223 -0.029 0.000 2.591 206 L HA 0.052 4.401 4.340 0.015 0.000 0.228 206 L C 2.380 179.277 176.870 0.045 0.000 1.133 206 L CA -0.062 54.799 54.840 0.035 0.000 0.880 206 L CB -0.168 41.773 42.059 -0.197 0.000 1.033 206 L HN 0.424 nan 8.230 nan 0.000 0.450 207 K N 1.583 121.970 120.400 -0.022 0.000 2.089 207 K HA -0.259 4.070 4.320 0.015 0.000 0.210 207 K C 1.809 178.380 176.600 -0.049 0.000 1.048 207 K CA 2.271 58.546 56.287 -0.021 0.000 0.926 207 K CB 0.029 32.511 32.500 -0.031 0.000 0.714 207 K HN 0.594 nan 8.250 nan 0.000 0.448 208 E N -1.090 119.003 120.200 -0.179 0.000 2.418 208 E HA -0.171 4.188 4.350 0.015 0.000 0.197 208 E C 0.466 176.828 176.600 -0.397 0.000 1.026 208 E CA 0.851 57.058 56.400 -0.322 0.000 0.862 208 E CB -0.123 29.302 29.700 -0.459 0.000 0.799 208 E HN 0.422 nan 8.360 nan 0.000 0.518 209 Y N 0.901 121.290 120.300 0.149 0.000 2.607 209 Y HA 0.267 4.818 4.550 0.001 0.000 0.266 209 Y C 1.790 177.878 175.900 0.313 0.000 1.178 209 Y CA -0.668 57.569 58.100 0.229 0.000 1.226 209 Y CB 0.190 38.857 38.460 0.344 0.000 1.144 209 Y HN -0.049 nan 8.280 nan 0.000 0.528 210 K N 1.017 121.591 120.400 0.290 0.000 2.097 210 K HA -0.300 4.029 4.320 0.015 0.000 0.214 210 K C 1.457 178.202 176.600 0.242 0.000 1.052 210 K CA 2.320 58.753 56.287 0.243 0.000 0.932 210 K CB 0.133 32.703 32.500 0.116 0.000 0.716 210 K HN 0.232 nan 8.250 nan 0.000 0.455 211 E N 0.390 120.696 120.200 0.176 0.000 2.152 211 E HA -0.121 4.238 4.350 0.015 0.000 0.192 211 E C 2.137 178.819 176.600 0.136 0.000 0.983 211 E CA 1.045 57.521 56.400 0.126 0.000 0.818 211 E CB -0.119 29.620 29.700 0.066 0.000 0.758 211 E HN 0.500 nan 8.360 nan 0.000 0.467 212 I N 0.135 120.786 120.570 0.135 0.000 2.163 212 I HA -0.244 3.935 4.170 0.015 0.000 0.240 212 I C 2.159 178.262 176.117 -0.023 0.000 1.081 212 I CA 1.089 62.399 61.300 0.017 0.000 1.353 212 I CB -0.359 37.588 38.000 -0.088 0.000 1.054 212 I HN -0.030 nan 8.210 nan 0.000 0.407 213 F N 1.217 121.268 119.950 0.168 0.000 2.171 213 F HA -0.218 4.319 4.527 0.017 0.000 0.300 213 F C 2.267 178.127 175.800 0.102 0.000 1.090 213 F CA 1.362 59.458 58.000 0.160 0.000 1.293 213 F CB -0.640 38.470 39.000 0.182 0.000 1.013 213 F HN 0.095 nan 8.300 nan 0.000 0.486 214 D N -0.963 119.596 120.400 0.265 0.000 2.117 214 D HA -0.230 4.419 4.640 0.015 0.000 0.197 214 D C 2.047 178.443 176.300 0.160 0.000 0.987 214 D CA 1.215 55.321 54.000 0.175 0.000 0.829 214 D CB -0.742 40.146 40.800 0.147 0.000 0.961 214 D HN 0.228 nan 8.370 nan 0.000 0.460 215 Y N 1.662 121.964 120.300 0.002 0.000 2.165 215 Y HA -0.214 4.347 4.550 0.017 0.000 0.286 215 Y C 2.246 178.097 175.900 -0.080 0.000 1.155 215 Y CA 0.741 58.813 58.100 -0.047 0.000 1.164 215 Y CB -0.552 37.863 38.460 -0.075 0.000 0.978 215 Y HN -0.196 nan 8.280 nan 0.000 0.513 216 V N 0.413 120.219 119.914 -0.180 0.000 2.261 216 V HA -0.308 3.821 4.120 0.015 0.000 0.246 216 V C 2.571 178.556 176.094 -0.183 0.000 1.047 216 V CA 2.352 64.468 62.300 -0.307 0.000 1.015 216 V CB -0.719 30.896 31.823 -0.347 0.000 0.642 216 V HN 0.273 nan 8.190 nan 0.000 0.446 217 R N -0.113 120.363 120.500 -0.041 0.000 2.081 217 R HA -0.198 4.151 4.340 0.015 0.000 0.235 217 R C 2.252 178.518 176.300 -0.056 0.000 1.131 217 R CA 1.954 58.042 56.100 -0.020 0.000 0.960 217 R CB -0.178 30.154 30.300 0.053 0.000 0.856 217 R HN 0.607 nan 8.270 nan 0.000 0.436 218 E N -0.554 119.618 120.200 -0.046 0.000 2.347 218 E HA -0.053 4.306 4.350 0.015 0.000 0.196 218 E C 1.393 177.934 176.600 -0.097 0.000 1.008 218 E CA 0.895 57.272 56.400 -0.038 0.000 0.852 218 E CB 0.281 29.995 29.700 0.024 0.000 0.783 218 E HN 0.227 nan 8.360 nan 0.000 0.505 219 S N -0.713 114.864 115.700 -0.204 0.000 2.603 219 S HA 0.094 4.573 4.470 0.015 0.000 0.220 219 S C 1.277 175.783 174.600 -0.157 0.000 0.967 219 S CA 0.574 58.630 58.200 -0.241 0.000 0.920 219 S CB 0.648 63.579 63.200 -0.448 0.000 0.773 219 S HN 0.501 nan 8.310 nan 0.000 0.529 220 G N 0.493 109.219 108.800 -0.124 0.000 2.168 220 G HA2 -0.195 3.774 3.960 0.015 0.000 0.197 220 G HA3 -0.195 3.774 3.960 0.015 0.000 0.197 220 G C -0.103 174.733 174.900 -0.107 0.000 0.997 220 G CA -0.278 44.764 45.100 -0.095 0.000 0.658 220 G HN 0.371 nan 8.290 nan 0.000 0.513 221 V N 3.151 122.988 119.914 -0.128 0.000 2.313 221 V HA 0.486 4.615 4.120 0.015 0.000 0.278 221 V C -1.425 174.570 176.094 -0.166 0.000 1.017 221 V CA -1.550 60.670 62.300 -0.132 0.000 0.823 221 V CB 1.658 33.418 31.823 -0.106 0.000 1.010 221 V HN 0.213 nan 8.190 nan 0.000 0.443 222 P HA 0.336 nan 4.420 nan 0.000 0.273 222 P C -0.966 176.122 177.300 -0.353 0.000 1.250 222 P CA -0.237 62.601 63.100 -0.437 0.000 0.793 222 P CB 1.245 32.415 31.700 -0.883 0.000 1.011 223 L N 0.171 121.321 121.223 -0.122 0.000 2.362 223 L HA 0.573 4.922 4.340 0.015 0.000 0.271 223 L C 0.264 177.278 176.870 0.239 0.000 1.002 223 L CA -0.586 54.323 54.840 0.115 0.000 0.818 223 L CB 2.112 44.280 42.059 0.181 0.000 1.298 223 L HN 0.327 nan 8.230 nan 0.000 0.420 224 S N 2.274 118.137 115.700 0.272 0.000 2.775 224 S HA 0.629 5.108 4.470 0.015 0.000 0.277 224 S C -0.837 173.839 174.600 0.128 0.000 1.156 224 S CA -0.599 57.730 58.200 0.216 0.000 1.081 224 S CB 1.054 64.403 63.200 0.248 0.000 1.054 224 S HN 0.455 nan 8.310 nan 0.000 0.482 225 V N 2.780 122.748 119.914 0.090 0.000 2.881 225 V HA 0.689 4.818 4.120 0.015 0.000 0.316 225 V C -0.479 175.722 176.094 0.178 0.000 1.070 225 V CA -0.890 61.490 62.300 0.133 0.000 0.976 225 V CB 0.900 32.745 31.823 0.037 0.000 1.038 225 V HN 0.866 nan 8.190 nan 0.000 0.446 226 H N 2.215 121.372 119.070 0.145 0.000 2.975 226 H HA 0.725 5.291 4.556 0.016 0.000 0.303 226 H C 0.453 175.877 175.328 0.160 0.000 1.023 226 H CA 1.352 57.528 56.048 0.214 0.000 1.473 226 H CB 0.544 30.465 29.762 0.264 0.000 1.498 226 H HN 1.229 nan 8.280 nan 0.000 0.549 227 A N 1.553 124.495 122.820 0.203 0.000 2.604 227 A HA 0.569 4.898 4.320 0.015 0.000 0.295 227 A C 0.691 178.325 177.584 0.083 0.000 1.067 227 A CA -0.409 51.702 52.037 0.123 0.000 0.683 227 A CB 0.892 19.927 19.000 0.057 0.000 1.281 227 A HN 1.064 nan 8.150 nan 0.000 0.407 228 G N 0.199 109.028 108.800 0.049 0.000 2.221 228 G HA2 -0.238 3.731 3.960 0.015 0.000 0.265 228 G HA3 -0.238 3.731 3.960 0.015 0.000 0.265 228 G C 0.454 175.357 174.900 0.004 0.000 1.041 228 G CA 1.135 46.243 45.100 0.014 0.000 0.807 228 G HN 1.133 nan 8.290 nan 0.000 0.502 229 E N -0.741 119.455 120.200 -0.006 0.000 2.110 229 E HA 0.026 4.385 4.350 0.015 0.000 0.193 229 E C 0.454 176.980 176.600 -0.125 0.000 0.950 229 E CA 0.039 56.359 56.400 -0.132 0.000 0.840 229 E CB 0.162 29.706 29.700 -0.259 0.000 0.809 229 E HN 0.251 nan 8.360 nan 0.000 0.465 230 D N 1.276 121.638 120.400 -0.065 0.000 2.344 230 D HA -0.024 4.625 4.640 0.015 0.000 0.253 230 D C 1.041 177.320 176.300 -0.035 0.000 1.255 230 D CA -0.079 53.892 54.000 -0.048 0.000 0.894 230 D CB 1.719 42.513 40.800 -0.011 0.000 1.067 230 D HN 0.093 nan 8.370 nan 0.000 0.492 231 V N 1.964 121.852 119.914 -0.044 0.000 3.510 231 V HA -0.034 4.095 4.120 0.015 0.000 0.270 231 V C 1.678 177.760 176.094 -0.021 0.000 1.201 231 V CA 1.379 63.658 62.300 -0.035 0.000 1.166 231 V CB -1.074 30.723 31.823 -0.044 0.000 0.825 231 V HN 0.624 nan 8.190 nan 0.000 0.484 232 T N -1.891 112.653 114.554 -0.016 0.000 3.065 232 T HA 0.293 4.652 4.350 0.015 0.000 0.252 232 T C 0.673 175.368 174.700 -0.008 0.000 1.099 232 T CA -0.087 62.007 62.100 -0.010 0.000 1.063 232 T CB -0.440 68.423 68.868 -0.009 0.000 0.948 232 T HN 0.446 nan 8.240 nan 0.000 0.506 233 L N 2.590 123.811 121.223 -0.005 0.000 2.456 233 L HA 0.242 4.591 4.340 0.015 0.000 0.272 233 L C -0.798 176.073 176.870 0.002 0.000 1.189 233 L CA -1.647 53.193 54.840 0.001 0.000 0.846 233 L CB 0.492 42.558 42.059 0.011 0.000 1.111 233 L HN 0.055 nan 8.230 nan 0.000 0.475 234 P HA -0.047 nan 4.420 nan 0.000 0.233 234 P C -0.658 176.647 177.300 0.007 0.000 1.167 234 P CA 0.835 63.936 63.100 0.002 0.000 0.770 234 P CB 0.094 31.794 31.700 -0.001 0.000 0.837 235 N N -1.574 117.135 118.700 0.016 0.000 3.277 235 N HA 0.188 4.937 4.740 0.015 0.000 0.278 235 N C -0.328 175.214 175.510 0.053 0.000 1.544 235 N CA -0.907 52.161 53.050 0.030 0.000 0.869 235 N CB 0.057 38.556 38.487 0.020 0.000 1.584 235 N HN -0.302 nan 8.380 nan 0.000 0.564 236 L N 0.202 121.484 121.223 0.099 0.000 2.791 236 L HA 0.332 4.681 4.340 0.015 0.000 0.239 236 L C 0.651 177.654 176.870 0.222 0.000 1.203 236 L CA -0.226 54.697 54.840 0.137 0.000 1.002 236 L CB -0.779 41.369 42.059 0.148 0.000 1.295 236 L HN 0.461 nan 8.230 nan 0.000 0.504 237 N N 0.962 119.754 118.700 0.154 0.000 2.091 237 N HA -0.216 4.533 4.740 0.015 0.000 0.193 237 N C 2.093 177.679 175.510 0.127 0.000 1.021 237 N CA 2.233 55.364 53.050 0.135 0.000 0.862 237 N CB -0.426 38.090 38.487 0.048 0.000 1.018 237 N HN 0.461 nan 8.380 nan 0.000 0.429 238 T N -1.185 113.417 114.554 0.079 0.000 2.788 238 T HA -0.060 4.299 4.350 0.015 0.000 0.268 238 T C 2.130 176.849 174.700 0.032 0.000 1.044 238 T CA 0.836 62.964 62.100 0.047 0.000 1.139 238 T CB -0.533 68.361 68.868 0.044 0.000 0.867 238 T HN 0.128 nan 8.240 nan 0.000 0.454 239 L N -1.036 120.202 121.223 0.025 0.000 2.044 239 L HA 0.044 4.393 4.340 0.015 0.000 0.205 239 L C 2.730 179.545 176.870 -0.092 0.000 1.075 239 L CA 1.381 56.186 54.840 -0.059 0.000 0.747 239 L CB -0.614 41.366 42.059 -0.132 0.000 0.903 239 L HN 0.159 nan 8.230 nan 0.000 0.435 240 Y N -0.070 120.219 120.300 -0.017 0.000 2.151 240 Y HA -0.298 4.260 4.550 0.014 0.000 0.284 240 Y C 2.951 178.836 175.900 -0.025 0.000 1.166 240 Y CA 1.826 59.914 58.100 -0.019 0.000 1.163 240 Y CB -0.559 37.890 38.460 -0.018 0.000 0.974 240 Y HN 0.117 nan 8.280 nan 0.000 0.511 241 S N -0.437 115.335 115.700 0.120 0.000 2.368 241 S HA -0.210 4.269 4.470 0.015 0.000 0.224 241 S C 2.345 176.936 174.600 -0.015 0.000 1.029 241 S CA 0.914 59.138 58.200 0.039 0.000 0.988 241 S CB -0.700 62.506 63.200 0.010 0.000 0.838 241 S HN 0.526 nan 8.310 nan 0.000 0.462 242 A N 1.495 124.293 122.820 -0.037 0.000 1.883 242 A HA -0.101 4.228 4.320 0.015 0.000 0.217 242 A C 2.074 179.630 177.584 -0.047 0.000 1.186 242 A CA 1.417 53.412 52.037 -0.071 0.000 0.624 242 A CB -0.719 18.247 19.000 -0.056 0.000 0.822 242 A HN 0.491 nan 8.150 nan 0.000 0.444 243 I N -1.228 119.320 120.570 -0.037 0.000 2.193 243 I HA -0.244 3.935 4.170 0.015 0.000 0.240 243 I C 2.780 178.895 176.117 -0.003 0.000 1.084 243 I CA 1.521 62.801 61.300 -0.032 0.000 1.365 243 I CB -0.426 37.532 38.000 -0.071 0.000 1.064 243 I HN 0.404 nan 8.210 nan 0.000 0.410 244 Q N -0.290 119.524 119.800 0.024 0.000 2.302 244 Q HA -0.021 4.328 4.340 0.015 0.000 0.202 244 Q C 2.153 178.172 176.000 0.031 0.000 0.936 244 Q CA 0.917 56.744 55.803 0.041 0.000 0.886 244 Q CB 0.516 29.303 28.738 0.082 0.000 0.986 244 Q HN 0.366 nan 8.270 nan 0.000 0.487 245 V N -0.307 119.620 119.914 0.022 0.000 2.627 245 V HA -0.081 4.048 4.120 0.015 0.000 0.239 245 V C 1.595 177.701 176.094 0.019 0.000 1.077 245 V CA 0.656 62.969 62.300 0.021 0.000 1.103 245 V CB -0.058 31.775 31.823 0.017 0.000 0.802 245 V HN 0.171 nan 8.190 nan 0.000 0.482 246 L N -0.069 121.141 121.223 -0.021 0.000 2.395 246 L HA 0.122 4.471 4.340 0.015 0.000 0.218 246 L C 1.049 177.927 176.870 0.015 0.000 1.130 246 L CA 0.961 55.784 54.840 -0.029 0.000 0.826 246 L CB -1.070 40.871 42.059 -0.197 0.000 0.941 246 L HN 0.356 nan 8.230 nan 0.000 0.451 247 K N -0.415 119.991 120.400 0.010 0.000 3.148 247 K HA -0.155 4.174 4.320 0.015 0.000 0.267 247 K C 0.079 176.694 176.600 0.026 0.000 0.996 247 K CA 0.536 56.834 56.287 0.019 0.000 0.737 247 K CB -2.029 30.487 32.500 0.028 0.000 1.308 247 K HN 0.302 nan 8.250 nan 0.000 0.470 248 V N -2.001 117.924 119.914 0.019 0.000 3.139 248 V HA 0.012 4.140 4.120 0.015 0.000 0.307 248 V C 1.473 177.609 176.094 0.069 0.000 1.095 248 V CA -0.009 62.320 62.300 0.048 0.000 1.160 248 V CB 1.224 33.069 31.823 0.038 0.000 1.003 248 V HN 0.293 nan 8.190 nan 0.000 0.489 249 E N 1.956 122.239 120.200 0.138 0.000 2.276 249 E HA 0.171 4.529 4.350 0.015 0.000 0.193 249 E C 0.451 177.129 176.600 0.129 0.000 0.983 249 E CA 0.481 56.981 56.400 0.167 0.000 0.861 249 E CB 0.465 30.368 29.700 0.339 0.000 0.817 249 E HN 0.758 nan 8.360 nan 0.000 0.485 250 R N -0.133 120.451 120.500 0.140 0.000 2.799 250 R HA 0.610 4.959 4.340 0.015 0.000 0.270 250 R C -0.622 175.696 176.300 0.029 0.000 1.010 250 R CA -0.691 55.432 56.100 0.039 0.000 0.916 250 R CB 1.814 32.091 30.300 -0.038 0.000 1.228 250 R HN -0.136 nan 8.270 nan 0.000 0.469 251 I N 0.500 121.063 120.570 -0.013 0.000 2.466 251 I HA 0.300 4.478 4.170 0.015 0.000 0.289 251 I C 0.381 176.471 176.117 -0.046 0.000 1.026 251 I CA -0.734 60.558 61.300 -0.014 0.000 1.078 251 I CB 2.250 40.237 38.000 -0.022 0.000 1.249 251 I HN 0.730 nan 8.210 nan 0.000 0.429 252 G N 4.295 113.058 108.800 -0.062 0.000 2.343 252 G HA2 0.271 4.240 3.960 0.015 0.000 0.254 252 G HA3 0.271 4.240 3.960 0.015 0.000 0.254 252 G C 0.452 175.226 174.900 -0.210 0.000 1.277 252 G CA 0.360 45.338 45.100 -0.203 0.000 0.909 252 G HN 0.946 nan 8.290 nan 0.000 0.502 253 H N 2.129 121.070 119.070 -0.215 0.000 2.876 253 H HA -0.338 4.227 4.556 0.014 0.000 0.089 253 H C 2.292 177.569 175.328 -0.085 0.000 0.604 253 H CA 2.354 58.311 56.048 -0.151 0.000 1.675 253 H CB -1.481 28.209 29.762 -0.121 0.000 1.917 253 H HN 1.943 nan 8.280 nan 0.000 0.923 254 G N 1.866 110.714 108.800 0.081 0.000 2.180 254 G HA2 -0.357 3.612 3.960 0.015 0.000 0.263 254 G HA3 -0.357 3.612 3.960 0.015 0.000 0.263 254 G C 1.256 176.155 174.900 -0.002 0.000 0.989 254 G CA 1.733 46.841 45.100 0.013 0.000 0.692 254 G HN 0.935 nan 8.290 nan 0.000 0.526 255 I N -2.355 118.220 120.570 0.010 0.000 2.423 255 I HA -0.079 4.100 4.170 0.015 0.000 0.254 255 I C 2.424 178.503 176.117 -0.064 0.000 1.151 255 I CA 1.763 63.036 61.300 -0.044 0.000 1.421 255 I CB -0.475 37.456 38.000 -0.114 0.000 1.079 255 I HN 0.196 nan 8.210 nan 0.000 0.431 256 R N 1.064 121.533 120.500 -0.053 0.000 2.316 256 R HA 0.045 4.394 4.340 0.015 0.000 0.202 256 R C 2.219 178.489 176.300 -0.050 0.000 1.029 256 R CA 0.635 56.705 56.100 -0.051 0.000 1.018 256 R CB -0.346 29.931 30.300 -0.038 0.000 0.888 256 R HN 0.329 nan 8.270 nan 0.000 0.471 257 V N 1.391 121.270 119.914 -0.057 0.000 2.380 257 V HA -0.310 3.819 4.120 0.015 0.000 0.251 257 V C 2.499 178.562 176.094 -0.051 0.000 1.063 257 V CA 2.051 64.309 62.300 -0.070 0.000 1.055 257 V CB -0.699 31.082 31.823 -0.070 0.000 0.657 257 V HN 0.414 nan 8.190 nan 0.000 0.455 258 A N -0.468 122.328 122.820 -0.041 0.000 2.093 258 A HA -0.285 4.044 4.320 0.015 0.000 0.222 258 A C 2.034 179.602 177.584 -0.028 0.000 1.162 258 A CA 2.016 54.034 52.037 -0.031 0.000 0.655 258 A CB -0.488 18.492 19.000 -0.034 0.000 0.805 258 A HN 0.697 nan 8.150 nan 0.000 0.461 259 E N -0.675 119.507 120.200 -0.029 0.000 2.502 259 E HA 0.081 4.440 4.350 0.015 0.000 0.194 259 E C 0.140 176.736 176.600 -0.007 0.000 1.062 259 E CA 0.408 56.797 56.400 -0.018 0.000 0.867 259 E CB 0.138 29.828 29.700 -0.016 0.000 0.888 259 E HN 0.367 nan 8.360 nan 0.000 0.510 260 S N 0.184 115.876 115.700 -0.013 0.000 2.736 260 S HA 0.105 4.584 4.470 0.015 0.000 0.285 260 S C 0.302 174.896 174.600 -0.010 0.000 1.163 260 S CA -0.670 57.530 58.200 0.001 0.000 1.025 260 S CB 1.599 64.807 63.200 0.013 0.000 1.030 260 S HN -0.052 nan 8.310 nan 0.000 0.486 261 Q N 3.244 123.044 119.800 0.000 0.000 2.135 261 Q HA -0.123 4.226 4.340 0.015 0.000 0.204 261 Q C 1.678 177.675 176.000 -0.006 0.000 0.981 261 Q CA 2.545 58.345 55.803 -0.005 0.000 0.856 261 Q CB -0.164 28.574 28.738 -0.000 0.000 0.902 261 Q HN 0.912 nan 8.270 nan 0.000 0.425 262 E N -0.816 119.393 120.200 0.015 0.000 2.106 262 E HA -0.158 4.201 4.350 0.015 0.000 0.192 262 E C 1.778 178.364 176.600 -0.023 0.000 0.984 262 E CA 1.015 57.431 56.400 0.026 0.000 0.806 262 E CB -0.109 29.650 29.700 0.098 0.000 0.750 262 E HN 0.457 nan 8.360 nan 0.000 0.458 263 L N 0.479 121.658 121.223 -0.074 0.000 2.109 263 L HA -0.106 4.243 4.340 0.015 0.000 0.207 263 L C 2.465 179.268 176.870 -0.111 0.000 1.086 263 L CA 0.600 55.340 54.840 -0.166 0.000 0.760 263 L CB -0.254 41.661 42.059 -0.241 0.000 0.910 263 L HN 0.248 nan 8.230 nan 0.000 0.437 264 I N 0.007 120.532 120.570 -0.075 0.000 2.151 264 I HA -0.352 3.827 4.170 0.015 0.000 0.243 264 I C 2.148 178.228 176.117 -0.061 0.000 1.080 264 I CA 1.406 62.668 61.300 -0.062 0.000 1.339 264 I CB -0.446 37.528 38.000 -0.043 0.000 1.039 264 I HN 0.300 nan 8.210 nan 0.000 0.409 265 D N 0.606 120.977 120.400 -0.048 0.000 2.104 265 D HA -0.187 4.462 4.640 0.015 0.000 0.194 265 D C 2.316 178.587 176.300 -0.048 0.000 0.994 265 D CA 1.505 55.480 54.000 -0.042 0.000 0.830 265 D CB -0.245 40.541 40.800 -0.024 0.000 0.959 265 D HN 0.324 nan 8.370 nan 0.000 0.452 266 M N 0.466 120.035 119.600 -0.052 0.000 2.080 266 M HA -0.162 4.326 4.480 0.015 0.000 0.260 266 M C 2.505 178.763 176.300 -0.069 0.000 1.068 266 M CA 1.266 56.532 55.300 -0.056 0.000 1.109 266 M CB -0.371 32.187 32.600 -0.071 0.000 1.342 266 M HN 0.024 nan 8.290 nan 0.000 0.405 267 V N -1.236 118.626 119.914 -0.087 0.000 2.343 267 V HA -0.254 3.874 4.120 0.015 0.000 0.247 267 V C 1.995 178.032 176.094 -0.095 0.000 1.051 267 V CA 1.831 64.077 62.300 -0.090 0.000 1.036 267 V CB -1.010 30.755 31.823 -0.097 0.000 0.654 267 V HN 0.405 nan 8.190 nan 0.000 0.451 268 K N 0.032 120.375 120.400 -0.095 0.000 2.009 268 K HA -0.169 4.160 4.320 0.015 0.000 0.210 268 K C 2.473 179.021 176.600 -0.087 0.000 1.049 268 K CA 1.913 58.137 56.287 -0.106 0.000 0.929 268 K CB -0.396 32.048 32.500 -0.094 0.000 0.714 268 K HN 0.513 nan 8.250 nan 0.000 0.440 269 E N 1.118 121.279 120.200 -0.064 0.000 2.130 269 E HA -0.203 4.156 4.350 0.015 0.000 0.196 269 E C 1.406 177.978 176.600 -0.046 0.000 0.998 269 E CA 1.416 57.787 56.400 -0.048 0.000 0.806 269 E CB 0.131 29.809 29.700 -0.036 0.000 0.738 269 E HN 0.258 nan 8.360 nan 0.000 0.459 270 K N 0.086 120.456 120.400 -0.050 0.000 2.404 270 K HA 0.001 4.330 4.320 0.015 0.000 0.194 270 K C 0.430 177.001 176.600 -0.049 0.000 1.023 270 K CA 0.104 56.367 56.287 -0.040 0.000 1.094 270 K CB 0.129 32.608 32.500 -0.035 0.000 0.841 270 K HN -0.006 nan 8.250 nan 0.000 0.523 271 N N 1.398 120.054 118.700 -0.074 0.000 2.740 271 N HA -0.183 4.566 4.740 0.015 0.000 0.248 271 N C -0.986 174.466 175.510 -0.096 0.000 1.062 271 N CA 0.386 53.376 53.050 -0.099 0.000 0.704 271 N CB -1.423 37.018 38.487 -0.077 0.000 0.968 271 N HN 0.211 nan 8.380 nan 0.000 0.547 272 I N 0.503 121.018 120.570 -0.092 0.000 2.472 272 I HA 0.242 4.421 4.170 0.015 0.000 0.290 272 I C 0.806 176.857 176.117 -0.110 0.000 1.016 272 I CA -0.780 60.476 61.300 -0.074 0.000 1.348 272 I CB 1.061 39.026 38.000 -0.058 0.000 1.417 272 I HN 0.171 nan 8.210 nan 0.000 0.521 273 L N 6.981 128.148 121.223 -0.094 0.000 2.317 273 L HA 0.527 4.876 4.340 0.015 0.000 0.281 273 L C -0.985 175.840 176.870 -0.076 0.000 1.024 273 L CA -0.478 54.297 54.840 -0.109 0.000 0.810 273 L CB 1.098 43.098 42.059 -0.098 0.000 1.240 273 L HN 0.453 nan 8.230 nan 0.000 0.427 274 L N 4.552 125.736 121.223 -0.064 0.000 2.275 274 L HA 0.389 4.738 4.340 0.015 0.000 0.288 274 L C -0.195 176.638 176.870 -0.061 0.000 1.046 274 L CA -0.473 54.335 54.840 -0.053 0.000 0.805 274 L CB 1.096 43.136 42.059 -0.032 0.000 1.193 274 L HN 0.617 nan 8.230 nan 0.000 0.426 275 E N 3.244 123.386 120.200 -0.097 0.000 1.941 275 E HA 0.228 4.587 4.350 0.015 0.000 0.275 275 E C -0.774 175.683 176.600 -0.238 0.000 1.113 275 E CA -0.364 55.954 56.400 -0.136 0.000 0.878 275 E CB 0.989 30.635 29.700 -0.091 0.000 1.070 275 E HN 0.288 nan 8.360 nan 0.000 0.399 276 V N 2.875 122.684 119.914 -0.175 0.000 2.509 276 V HA 0.095 4.224 4.120 0.015 0.000 0.284 276 V C 0.059 176.011 176.094 -0.238 0.000 1.047 276 V CA -0.770 61.437 62.300 -0.154 0.000 0.952 276 V CB 1.229 33.014 31.823 -0.064 0.000 0.988 276 V HN 0.806 nan 8.190 nan 0.000 0.469 277 C N 6.754 125.939 119.300 -0.192 0.000 2.621 277 C HA 0.333 4.802 4.460 0.015 0.000 0.272 277 C C -1.090 173.802 174.990 -0.164 0.000 1.119 277 C CA -0.927 57.975 59.018 -0.193 0.000 1.593 277 C CB 0.103 27.740 27.740 -0.172 0.000 1.749 277 C HN 0.702 nan 8.230 nan 0.000 0.420 278 P HA -0.107 nan 4.420 nan 0.000 0.215 278 P C 1.561 178.689 177.300 -0.286 0.000 1.157 278 P CA 1.509 64.321 63.100 -0.481 0.000 0.868 278 P CB 0.246 31.559 31.700 -0.645 0.000 0.788 279 I N -1.163 119.242 120.570 -0.275 0.000 2.286 279 I HA -0.201 3.978 4.170 0.015 0.000 0.245 279 I C 2.512 178.379 176.117 -0.416 0.000 1.104 279 I CA 1.386 62.520 61.300 -0.277 0.000 1.397 279 I CB -0.677 37.184 38.000 -0.231 0.000 1.072 279 I HN 0.023 nan 8.210 nan 0.000 0.417 280 S N 1.293 116.700 115.700 -0.489 0.000 2.365 280 S HA -0.277 4.202 4.470 0.015 0.000 0.225 280 S C 1.688 176.093 174.600 -0.325 0.000 1.039 280 S CA 2.390 60.211 58.200 -0.631 0.000 1.033 280 S CB -0.603 62.485 63.200 -0.187 0.000 0.887 280 S HN 0.501 nan 8.310 nan 0.000 0.447 281 N N -0.105 118.501 118.700 -0.156 0.000 2.120 281 N HA -0.093 4.656 4.740 0.015 0.000 0.188 281 N C 1.715 177.180 175.510 -0.075 0.000 1.024 281 N CA 1.493 54.494 53.050 -0.082 0.000 0.852 281 N CB -0.199 38.340 38.487 0.087 0.000 1.003 281 N HN 0.247 nan 8.380 nan 0.000 0.424 282 V N 1.475 121.341 119.914 -0.081 0.000 2.358 282 V HA -0.154 3.975 4.120 0.015 0.000 0.246 282 V C 2.157 178.206 176.094 -0.076 0.000 1.047 282 V CA 1.301 63.559 62.300 -0.071 0.000 1.035 282 V CB -0.518 31.254 31.823 -0.085 0.000 0.658 282 V HN 0.304 nan 8.190 nan 0.000 0.452 283 L N -0.717 120.428 121.223 -0.129 0.000 2.131 283 L HA -0.131 4.218 4.340 0.015 0.000 0.210 283 L C 1.945 178.899 176.870 0.139 0.000 1.092 283 L CA 1.024 55.842 54.840 -0.038 0.000 0.759 283 L CB -0.349 41.650 42.059 -0.101 0.000 0.903 283 L HN 0.320 nan 8.230 nan 0.000 0.435 284 L N -0.455 120.835 121.223 0.111 0.000 2.612 284 L HA 0.062 4.411 4.340 0.015 0.000 0.230 284 L C 0.902 177.819 176.870 0.078 0.000 1.140 284 L CA 0.378 55.335 54.840 0.195 0.000 0.896 284 L CB -0.648 41.435 42.059 0.040 0.000 1.065 284 L HN 0.119 nan 8.230 nan 0.000 0.447 285 K N -0.612 119.804 120.400 0.026 0.000 3.129 285 K HA -0.231 4.098 4.320 0.015 0.000 0.273 285 K C 0.424 177.009 176.600 -0.025 0.000 1.123 285 K CA 0.549 56.837 56.287 0.000 0.000 0.800 285 K CB -1.804 30.707 32.500 0.019 0.000 1.238 285 K HN 0.417 nan 8.250 nan 0.000 0.492 286 N N -0.134 118.534 118.700 -0.054 0.000 2.353 286 N HA 0.056 4.805 4.740 0.015 0.000 0.185 286 N C 0.414 175.865 175.510 -0.098 0.000 1.098 286 N CA 0.753 53.752 53.050 -0.084 0.000 0.872 286 N CB 0.647 39.055 38.487 -0.132 0.000 0.970 286 N HN 0.428 nan 8.380 nan 0.000 0.467 287 A N 0.273 123.045 122.820 -0.079 0.000 2.422 287 A HA 0.390 4.719 4.320 0.015 0.000 0.302 287 A C 0.752 178.308 177.584 -0.047 0.000 1.041 287 A CA -0.666 51.319 52.037 -0.087 0.000 0.708 287 A CB 1.638 20.584 19.000 -0.090 0.000 1.257 287 A HN -0.062 nan 8.150 nan 0.000 0.414 288 K N 0.764 121.138 120.400 -0.044 0.000 2.063 288 K HA -0.043 4.286 4.320 0.015 0.000 0.208 288 K C 0.520 177.101 176.600 -0.033 0.000 1.048 288 K CA 1.840 58.108 56.287 -0.032 0.000 0.928 288 K CB -0.264 32.220 32.500 -0.026 0.000 0.713 288 K HN 0.908 nan 8.250 nan 0.000 0.442 289 S N -1.513 114.169 115.700 -0.030 0.000 2.587 289 S HA 0.259 4.738 4.470 0.015 0.000 0.269 289 S C 0.245 174.815 174.600 -0.049 0.000 1.154 289 S CA -0.896 57.269 58.200 -0.057 0.000 0.824 289 S CB 1.142 64.308 63.200 -0.056 0.000 1.118 289 S HN -0.041 nan 8.310 nan 0.000 0.462 290 M N 1.456 120.964 119.600 -0.154 0.000 2.213 290 M HA 0.019 4.508 4.480 0.015 0.000 0.263 290 M C 1.077 177.368 176.300 -0.015 0.000 1.062 290 M CA 1.721 56.937 55.300 -0.140 0.000 1.105 290 M CB -1.120 31.254 32.600 -0.375 0.000 1.385 290 M HN 0.786 nan 8.290 nan 0.000 0.417 291 D N -0.608 119.775 120.400 -0.029 0.000 2.182 291 D HA -0.108 4.541 4.640 0.015 0.000 0.201 291 D C 1.432 177.772 176.300 0.067 0.000 0.986 291 D CA 1.925 55.966 54.000 0.069 0.000 0.847 291 D CB -0.164 40.675 40.800 0.064 0.000 0.942 291 D HN 0.558 nan 8.370 nan 0.000 0.467 292 T N -3.025 111.559 114.554 0.049 0.000 3.132 292 T HA 0.005 4.364 4.350 0.015 0.000 0.274 292 T C 0.619 175.348 174.700 0.049 0.000 1.011 292 T CA -0.562 61.562 62.100 0.041 0.000 0.899 292 T CB -0.029 68.844 68.868 0.009 0.000 1.089 292 T HN 0.090 nan 8.240 nan 0.000 0.543 293 H N 3.266 122.336 119.070 -0.000 0.000 3.034 293 H HA 0.098 4.663 4.556 0.015 0.000 0.324 293 H C -1.779 173.567 175.328 0.030 0.000 1.015 293 H CA -1.032 55.014 56.048 -0.003 0.000 1.429 293 H CB 1.517 31.267 29.762 -0.019 0.000 1.429 293 H HN 0.032 nan 8.280 nan 0.000 0.585 294 P HA -0.107 nan 4.420 nan 0.000 0.228 294 P C 1.802 179.183 177.300 0.135 0.000 1.151 294 P CA 0.564 63.630 63.100 -0.058 0.000 0.770 294 P CB -0.006 31.598 31.700 -0.161 0.000 0.786 295 I N -0.545 120.263 120.570 0.396 0.000 2.423 295 I HA -0.292 3.887 4.170 0.015 0.000 0.254 295 I C 2.387 178.759 176.117 0.426 0.000 1.151 295 I CA 1.342 62.861 61.300 0.364 0.000 1.421 295 I CB 0.049 38.193 38.000 0.240 0.000 1.079 295 I HN -0.167 nan 8.210 nan 0.000 0.431 296 R N 1.126 121.865 120.500 0.399 0.000 2.061 296 R HA -0.240 4.109 4.340 0.015 0.000 0.230 296 R C 2.289 178.722 176.300 0.221 0.000 1.140 296 R CA 2.332 58.621 56.100 0.315 0.000 0.940 296 R CB -1.202 29.205 30.300 0.179 0.000 0.839 296 R HN 0.527 nan 8.270 nan 0.000 0.429 297 Q N -0.105 119.783 119.800 0.146 0.000 2.096 297 Q HA -0.163 4.186 4.340 0.015 0.000 0.204 297 Q C 2.114 178.177 176.000 0.105 0.000 0.982 297 Q CA 2.016 57.874 55.803 0.091 0.000 0.850 297 Q CB -0.146 28.623 28.738 0.051 0.000 0.901 297 Q HN 0.460 nan 8.270 nan 0.000 0.422 298 L N -0.528 120.780 121.223 0.142 0.000 2.027 298 L HA -0.192 4.157 4.340 0.015 0.000 0.206 298 L C 2.449 179.421 176.870 0.170 0.000 1.074 298 L CA 1.410 56.323 54.840 0.122 0.000 0.745 298 L CB -0.674 41.457 42.059 0.119 0.000 0.898 298 L HN 0.320 nan 8.230 nan 0.000 0.433 299 Y N 1.313 121.708 120.300 0.159 0.000 2.114 299 Y HA -0.331 4.228 4.550 0.015 0.000 0.282 299 Y C 2.283 178.262 175.900 0.131 0.000 1.165 299 Y CA 1.966 60.194 58.100 0.213 0.000 1.148 299 Y CB -0.286 38.387 38.460 0.355 0.000 0.972 299 Y HN 0.246 nan 8.280 nan 0.000 0.504 300 D N -0.247 120.193 120.400 0.068 0.000 2.264 300 D HA -0.068 4.581 4.640 0.015 0.000 0.208 300 D C 1.948 178.213 176.300 -0.059 0.000 0.966 300 D CA 1.144 55.118 54.000 -0.043 0.000 0.864 300 D CB -0.380 40.429 40.800 0.015 0.000 0.933 300 D HN 0.473 nan 8.370 nan 0.000 0.499 301 A N -0.273 122.529 122.820 -0.031 0.000 2.208 301 A HA 0.393 4.721 4.320 0.015 0.000 0.209 301 A C 1.790 179.332 177.584 -0.069 0.000 1.161 301 A CA 1.064 53.077 52.037 -0.040 0.000 0.782 301 A CB -0.073 18.915 19.000 -0.021 0.000 0.816 301 A HN 0.241 nan 8.150 nan 0.000 0.477 302 G N -1.710 107.028 108.800 -0.104 0.000 2.159 302 G HA2 -0.177 3.792 3.960 0.015 0.000 0.227 302 G HA3 -0.177 3.792 3.960 0.015 0.000 0.227 302 G C 0.125 174.924 174.900 -0.167 0.000 0.986 302 G CA 0.008 45.030 45.100 -0.129 0.000 0.651 302 G HN 0.719 nan 8.290 nan 0.000 0.523 303 V N 1.380 121.217 119.914 -0.128 0.000 2.555 303 V HA 0.262 4.391 4.120 0.015 0.000 0.286 303 V C 1.059 176.997 176.094 -0.260 0.000 1.044 303 V CA -0.063 62.144 62.300 -0.156 0.000 1.026 303 V CB 1.312 33.095 31.823 -0.066 0.000 0.981 303 V HN 0.315 nan 8.190 nan 0.000 0.480 304 K N 3.973 124.093 120.400 -0.467 0.000 2.379 304 K HA 0.439 4.768 4.320 0.015 0.000 0.284 304 K C -0.398 176.080 176.600 -0.203 0.000 1.044 304 K CA -0.068 55.766 56.287 -0.755 0.000 0.974 304 K CB 0.979 32.953 32.500 -0.876 0.000 0.962 304 K HN 0.651 nan 8.250 nan 0.000 0.474 305 V N -0.603 119.388 119.914 0.129 0.000 3.007 305 V HA 0.711 4.840 4.120 0.015 0.000 0.311 305 V C -0.559 175.702 176.094 0.277 0.000 1.120 305 V CA -0.866 61.548 62.300 0.189 0.000 0.980 305 V CB 1.934 33.881 31.823 0.207 0.000 1.033 305 V HN 0.798 nan 8.190 nan 0.000 0.429 306 S N 1.699 117.457 115.700 0.097 0.000 2.632 306 S HA 0.888 5.367 4.470 0.015 0.000 0.289 306 S C -0.768 173.768 174.600 -0.108 0.000 1.115 306 S CA -0.749 57.474 58.200 0.039 0.000 0.889 306 S CB 1.811 65.030 63.200 0.033 0.000 1.116 306 S HN 1.398 nan 8.310 nan 0.000 0.486 307 V N 2.711 122.508 119.914 -0.196 0.000 2.427 307 V HA 0.566 4.695 4.120 0.015 0.000 0.286 307 V C -0.246 175.680 176.094 -0.281 0.000 1.034 307 V CA -0.613 61.458 62.300 -0.381 0.000 0.893 307 V CB 0.768 32.114 31.823 -0.795 0.000 0.982 307 V HN 0.919 nan 8.190 nan 0.000 0.452 308 N N 1.892 120.433 118.700 -0.264 0.000 2.416 308 N HA 0.305 5.054 4.740 0.015 0.000 0.276 308 N C 0.511 175.946 175.510 -0.124 0.000 1.261 308 N CA -0.215 52.742 53.050 -0.154 0.000 0.790 308 N CB 2.381 40.800 38.487 -0.113 0.000 1.554 308 N HN 0.634 nan 8.380 nan 0.000 0.481 309 S N -0.698 114.993 115.700 -0.016 0.000 2.492 309 S HA 0.033 4.512 4.470 0.015 0.000 0.218 309 S C 0.688 175.391 174.600 0.173 0.000 1.016 309 S CA 0.743 58.975 58.200 0.054 0.000 0.916 309 S CB 0.364 63.617 63.200 0.088 0.000 0.791 309 S HN 0.711 nan 8.310 nan 0.000 0.513 310 D N 1.841 122.373 120.400 0.220 0.000 4.295 310 D HA -0.181 4.467 4.640 0.015 0.000 0.191 310 D C -1.122 175.441 176.300 0.438 0.000 1.005 310 D CA 2.217 56.455 54.000 0.397 0.000 2.235 310 D CB -1.577 39.422 40.800 0.332 0.000 1.149 310 D HN 0.550 nan 8.370 nan 0.000 0.414 311 D N 0.201 120.793 120.400 0.320 0.000 2.517 311 D HA 0.255 4.904 4.640 0.015 0.000 0.263 311 D C -2.116 174.143 176.300 -0.070 0.000 1.233 311 D CA -0.979 53.043 54.000 0.036 0.000 0.849 311 D CB 1.779 42.413 40.800 -0.275 0.000 1.261 311 D HN 0.157 nan 8.370 nan 0.000 0.516 312 P HA -0.132 nan 4.420 nan 0.000 0.218 312 P C 1.686 178.892 177.300 -0.158 0.000 1.148 312 P CA 0.989 64.106 63.100 0.028 0.000 0.822 312 P CB 0.432 32.171 31.700 0.065 0.000 0.784 313 G N -0.666 107.815 108.800 -0.531 0.000 2.404 313 G HA2 -0.220 3.749 3.960 0.015 0.000 0.215 313 G HA3 -0.220 3.749 3.960 0.015 0.000 0.215 313 G C 1.415 175.956 174.900 -0.598 0.000 1.174 313 G CA 0.768 45.206 45.100 -1.102 0.000 0.780 313 G HN 0.093 nan 8.290 nan 0.000 0.537 314 M N 0.082 119.337 119.600 -0.576 0.000 2.213 314 M HA 0.119 4.608 4.480 0.015 0.000 0.263 314 M C 1.919 178.107 176.300 -0.187 0.000 1.062 314 M CA 0.915 55.955 55.300 -0.433 0.000 1.105 314 M CB -0.921 31.292 32.600 -0.644 0.000 1.385 314 M HN 0.258 nan 8.290 nan 0.000 0.417 315 F N -0.681 119.333 119.950 0.107 0.000 2.717 315 F HA 0.324 4.860 4.527 0.015 0.000 0.295 315 F C 1.148 177.007 175.800 0.098 0.000 1.117 315 F CA -0.557 57.525 58.000 0.137 0.000 1.361 315 F CB -0.498 38.575 39.000 0.122 0.000 1.112 315 F HN -0.052 nan 8.300 nan 0.000 0.594 316 L N 1.419 122.757 121.223 0.192 0.000 3.548 316 L HA -0.234 4.115 4.340 0.015 0.000 0.443 316 L C 0.083 177.059 176.870 0.177 0.000 1.286 316 L CA 0.567 55.506 54.840 0.165 0.000 0.863 316 L CB -2.476 39.684 42.059 0.168 0.000 1.734 316 L HN 0.411 nan 8.230 nan 0.000 0.873 317 T N -3.036 111.632 114.554 0.189 0.000 2.773 317 T HA 0.759 5.118 4.350 0.015 0.000 0.278 317 T C -0.263 174.525 174.700 0.148 0.000 1.011 317 T CA -0.228 61.974 62.100 0.170 0.000 1.014 317 T CB 2.617 71.591 68.868 0.176 0.000 1.293 317 T HN 0.393 nan 8.240 nan 0.000 0.554 318 N N -1.551 117.232 118.700 0.138 0.000 2.774 318 N HA 0.453 5.202 4.740 0.015 0.000 0.264 318 N C 0.495 176.063 175.510 0.097 0.000 1.415 318 N CA -0.986 52.134 53.050 0.117 0.000 0.815 318 N CB 0.804 39.359 38.487 0.114 0.000 1.514 318 N HN 0.455 nan 8.380 nan 0.000 0.523 319 I N 0.268 120.883 120.570 0.076 0.000 2.315 319 I HA -0.213 3.965 4.170 0.015 0.000 0.251 319 I C 0.985 177.152 176.117 0.082 0.000 1.125 319 I CA 1.541 62.875 61.300 0.057 0.000 1.392 319 I CB -0.577 37.462 38.000 0.065 0.000 1.065 319 I HN 0.571 nan 8.210 nan 0.000 0.424 320 N N 0.571 119.332 118.700 0.100 0.000 2.396 320 N HA -0.127 4.622 4.740 0.015 0.000 0.180 320 N C 1.332 176.809 175.510 -0.055 0.000 1.028 320 N CA 1.095 54.173 53.050 0.048 0.000 0.893 320 N CB -0.376 38.197 38.487 0.143 0.000 0.967 320 N HN 0.484 nan 8.380 nan 0.000 0.440 321 D N 1.150 121.615 120.400 0.110 0.000 2.144 321 D HA -0.122 4.527 4.640 0.015 0.000 0.199 321 D C 0.986 177.227 176.300 -0.098 0.000 0.984 321 D CA 1.065 55.130 54.000 0.107 0.000 0.834 321 D CB -0.160 40.734 40.800 0.156 0.000 0.955 321 D HN 0.321 nan 8.370 nan 0.000 0.465 322 D N -0.234 120.054 120.400 -0.186 0.000 2.117 322 D HA -0.148 4.500 4.640 0.015 0.000 0.197 322 D C 1.903 177.849 176.300 -0.590 0.000 0.987 322 D CA 0.861 54.643 54.000 -0.363 0.000 0.829 322 D CB -0.285 40.267 40.800 -0.414 0.000 0.961 322 D HN 0.270 nan 8.370 nan 0.000 0.460 323 Y N 0.750 120.609 120.300 -0.735 0.000 2.145 323 Y HA -0.193 4.366 4.550 0.015 0.000 0.286 323 Y C 2.445 177.617 175.900 -1.214 0.000 1.145 323 Y CA 1.393 58.753 58.100 -1.234 0.000 1.148 323 Y CB -0.406 37.085 38.460 -1.615 0.000 0.981 323 Y HN -0.071 nan 8.280 nan 0.000 0.507 324 E N 0.624 120.218 120.200 -1.009 0.000 2.070 324 E HA -0.227 4.132 4.350 0.015 0.000 0.197 324 E C 1.896 178.473 176.600 -0.039 0.000 1.004 324 E CA 1.938 58.090 56.400 -0.413 0.000 0.805 324 E CB -0.171 29.483 29.700 -0.076 0.000 0.744 324 E HN 0.350 nan 8.360 nan 0.000 0.451 325 E N 0.275 120.438 120.200 -0.063 0.000 2.077 325 E HA -0.161 4.198 4.350 0.015 0.000 0.193 325 E C 2.378 179.024 176.600 0.076 0.000 0.989 325 E CA 1.062 57.513 56.400 0.086 0.000 0.800 325 E CB -0.350 29.347 29.700 -0.006 0.000 0.746 325 E HN 0.406 nan 8.360 nan 0.000 0.452 326 L N -0.045 121.127 121.223 -0.085 0.000 2.046 326 L HA -0.208 4.141 4.340 0.015 0.000 0.208 326 L C 2.647 179.686 176.870 0.282 0.000 1.077 326 L CA 1.446 56.289 54.840 0.005 0.000 0.747 326 L CB -0.604 41.291 42.059 -0.274 0.000 0.896 326 L HN 0.140 nan 8.230 nan 0.000 0.432 327 Y N 0.654 121.064 120.300 0.183 0.000 2.145 327 Y HA -0.269 4.290 4.550 0.015 0.000 0.286 327 Y C 2.612 178.613 175.900 0.168 0.000 1.145 327 Y CA 2.240 60.489 58.100 0.248 0.000 1.148 327 Y CB -0.389 38.273 38.460 0.337 0.000 0.981 327 Y HN 0.001 nan 8.280 nan 0.000 0.507 328 T N -0.572 114.044 114.554 0.102 0.000 2.896 328 T HA -0.091 4.268 4.350 0.015 0.000 0.263 328 T C 1.403 175.943 174.700 -0.266 0.000 1.050 328 T CA 1.598 63.633 62.100 -0.107 0.000 1.140 328 T CB -0.212 68.643 68.868 -0.022 0.000 0.877 328 T HN 0.508 nan 8.240 nan 0.000 0.457 329 H N -0.494 118.585 119.070 0.015 0.000 2.553 329 H HA 0.358 4.923 4.556 0.015 0.000 0.276 329 H C 1.393 176.731 175.328 0.016 0.000 0.979 329 H CA 0.587 56.643 56.048 0.014 0.000 1.268 329 H CB 0.596 30.375 29.762 0.027 0.000 1.450 329 H HN 0.251 nan 8.280 nan 0.000 0.527 330 L N 0.041 121.359 121.223 0.158 0.000 3.016 330 L HA 0.134 4.483 4.340 0.015 0.000 0.267 330 L C -0.231 176.640 176.870 0.003 0.000 1.182 330 L CA 0.011 54.940 54.840 0.148 0.000 0.997 330 L CB 0.234 42.499 42.059 0.342 0.000 1.354 330 L HN 0.141 nan 8.230 nan 0.000 0.569 331 N N -0.670 117.988 118.700 -0.070 0.000 2.747 331 N HA -0.219 4.530 4.740 0.015 0.000 0.249 331 N C -0.191 175.193 175.510 -0.211 0.000 1.107 331 N CA 0.209 53.139 53.050 -0.200 0.000 0.707 331 N CB -1.404 36.967 38.487 -0.193 0.000 1.054 331 N HN 0.148 nan 8.380 nan 0.000 0.555 332 F N 0.751 120.595 119.950 -0.177 0.000 2.490 332 F HA 0.204 4.741 4.527 0.015 0.000 0.336 332 F C 1.828 177.414 175.800 -0.357 0.000 1.178 332 F CA 0.417 58.214 58.000 -0.339 0.000 1.301 332 F CB 0.594 39.311 39.000 -0.472 0.000 1.175 332 F HN 0.011 nan 8.300 nan 0.000 0.593 333 T N -0.647 113.711 114.554 -0.326 0.000 2.949 333 T HA 0.420 4.779 4.350 0.015 0.000 0.287 333 T C 0.916 175.425 174.700 -0.319 0.000 1.034 333 T CA -0.877 61.119 62.100 -0.174 0.000 1.018 333 T CB 1.083 69.903 68.868 -0.080 0.000 1.135 333 T HN 0.533 nan 8.240 nan 0.000 0.532 334 L N 0.164 121.391 121.223 0.007 0.000 2.079 334 L HA -0.103 4.245 4.340 0.015 0.000 0.210 334 L C 2.788 179.689 176.870 0.052 0.000 1.081 334 L CA 1.548 56.468 54.840 0.132 0.000 0.752 334 L CB -0.594 41.562 42.059 0.161 0.000 0.896 334 L HN 0.739 nan 8.230 nan 0.000 0.433 335 E N -0.027 120.170 120.200 -0.004 0.000 2.077 335 E HA -0.204 4.154 4.350 0.015 0.000 0.193 335 E C 1.842 178.427 176.600 -0.025 0.000 0.989 335 E CA 1.273 57.674 56.400 0.002 0.000 0.800 335 E CB -0.180 29.523 29.700 0.004 0.000 0.746 335 E HN 0.417 nan 8.360 nan 0.000 0.452 336 D N -0.128 120.212 120.400 -0.100 0.000 2.092 336 D HA -0.169 4.480 4.640 0.015 0.000 0.193 336 D C 1.725 177.992 176.300 -0.056 0.000 0.994 336 D CA 0.979 54.911 54.000 -0.114 0.000 0.828 336 D CB -0.348 40.306 40.800 -0.243 0.000 0.963 336 D HN 0.167 nan 8.370 nan 0.000 0.450 337 F N 0.614 120.596 119.950 0.054 0.000 2.171 337 F HA -0.066 4.469 4.527 0.015 0.000 0.300 337 F C 2.466 178.300 175.800 0.057 0.000 1.090 337 F CA 0.539 58.589 58.000 0.083 0.000 1.293 337 F CB -0.721 38.378 39.000 0.165 0.000 1.013 337 F HN -0.066 nan 8.300 nan 0.000 0.486 338 M N -0.047 119.683 119.600 0.216 0.000 2.229 338 M HA -0.166 4.323 4.480 0.015 0.000 0.264 338 M C 2.242 178.587 176.300 0.074 0.000 1.063 338 M CA 1.282 56.695 55.300 0.188 0.000 1.114 338 M CB -0.904 31.785 32.600 0.148 0.000 1.387 338 M HN 0.180 nan 8.290 nan 0.000 0.420 339 K N 0.397 120.736 120.400 -0.103 0.000 2.031 339 K HA -0.076 4.253 4.320 0.015 0.000 0.205 339 K C 1.954 178.112 176.600 -0.737 0.000 1.049 339 K CA 1.045 57.066 56.287 -0.444 0.000 0.939 339 K CB 0.045 32.242 32.500 -0.504 0.000 0.717 339 K HN 0.197 nan 8.250 nan 0.000 0.438 340 M N 1.007 120.360 119.600 -0.411 0.000 2.117 340 M HA -0.170 4.319 4.480 0.015 0.000 0.262 340 M C 1.789 178.097 176.300 0.013 0.000 1.065 340 M CA 1.361 56.599 55.300 -0.103 0.000 1.114 340 M CB -0.384 32.261 32.600 0.075 0.000 1.361 340 M HN 0.214 nan 8.290 nan 0.000 0.408 341 N N 0.106 118.819 118.700 0.021 0.000 2.188 341 N HA -0.157 4.592 4.740 0.015 0.000 0.184 341 N C 1.596 176.975 175.510 -0.217 0.000 1.018 341 N CA 1.199 54.270 53.050 0.035 0.000 0.858 341 N CB -0.180 38.447 38.487 0.233 0.000 0.989 341 N HN 0.484 nan 8.380 nan 0.000 0.426 342 E N -0.185 119.780 120.200 -0.392 0.000 2.106 342 E HA -0.139 4.220 4.350 0.015 0.000 0.192 342 E C 1.524 178.003 176.600 -0.200 0.000 0.984 342 E CA 0.654 56.677 56.400 -0.628 0.000 0.806 342 E CB 0.026 29.401 29.700 -0.542 0.000 0.750 342 E HN 0.297 nan 8.360 nan 0.000 0.458 343 W N 0.587 121.804 121.300 -0.139 0.000 2.335 343 W HA -0.136 4.533 4.660 0.015 0.000 0.311 343 W C 2.429 178.881 176.519 -0.113 0.000 1.213 343 W CA 1.215 58.507 57.345 -0.088 0.000 1.274 343 W CB -1.240 28.205 29.460 -0.024 0.000 1.148 343 W HN 0.208 nan 8.180 nan 0.000 0.498 344 A N -0.021 122.875 122.820 0.126 0.000 1.933 344 A HA -0.163 4.166 4.320 0.015 0.000 0.218 344 A C 2.042 179.590 177.584 -0.061 0.000 1.175 344 A CA 1.813 53.855 52.037 0.009 0.000 0.628 344 A CB -1.026 17.971 19.000 -0.005 0.000 0.814 344 A HN 0.239 nan 8.150 nan 0.000 0.444 345 L N -0.020 121.133 121.223 -0.117 0.000 2.046 345 L HA -0.133 4.216 4.340 0.015 0.000 0.208 345 L C 2.062 178.885 176.870 -0.079 0.000 1.077 345 L CA 2.534 57.296 54.840 -0.131 0.000 0.747 345 L CB -0.624 41.276 42.059 -0.264 0.000 0.896 345 L HN 0.498 nan 8.230 nan 0.000 0.432 346 E N -0.513 119.653 120.200 -0.056 0.000 2.077 346 E HA -0.173 4.186 4.350 0.015 0.000 0.193 346 E C 1.654 178.253 176.600 -0.002 0.000 0.989 346 E CA 1.090 57.484 56.400 -0.008 0.000 0.800 346 E CB -0.009 29.715 29.700 0.041 0.000 0.746 346 E HN 0.332 nan 8.360 nan 0.000 0.452 347 K N 0.812 121.200 120.400 -0.020 0.000 2.444 347 K HA 0.100 4.429 4.320 0.015 0.000 0.193 347 K C 0.776 177.295 176.600 -0.136 0.000 1.024 347 K CA 0.020 56.277 56.287 -0.051 0.000 1.077 347 K CB 0.283 32.738 32.500 -0.074 0.000 0.833 347 K HN -0.051 nan 8.250 nan 0.000 0.517 348 S N 0.293 115.923 115.700 -0.116 0.000 2.566 348 S HA 0.006 4.485 4.470 0.015 0.000 0.280 348 S C 0.588 175.189 174.600 0.002 0.000 1.343 348 S CA -0.297 57.814 58.200 -0.149 0.000 1.036 348 S CB 0.229 63.391 63.200 -0.064 0.000 0.866 348 S HN 0.110 nan 8.310 nan 0.000 0.526 349 F N 1.852 121.819 119.950 0.029 0.000 2.765 349 F HA 0.348 4.884 4.527 0.015 0.000 0.302 349 F C 1.156 176.983 175.800 0.045 0.000 1.111 349 F CA -0.282 57.743 58.000 0.040 0.000 1.359 349 F CB -0.654 38.381 39.000 0.059 0.000 1.097 349 F HN 0.384 nan 8.300 nan 0.000 0.577 350 M N 0.254 119.966 119.600 0.188 0.000 2.245 350 M HA -0.001 4.488 4.480 0.015 0.000 0.330 350 M C 0.671 177.026 176.300 0.092 0.000 1.098 350 M CA 0.167 55.542 55.300 0.125 0.000 1.172 350 M CB 0.170 32.816 32.600 0.076 0.000 1.467 350 M HN -0.009 nan 8.290 nan 0.000 0.454 351 D N 1.212 121.655 120.400 0.071 0.000 2.548 351 D HA -0.073 4.576 4.640 0.015 0.000 0.231 351 D C 0.879 177.196 176.300 0.028 0.000 1.142 351 D CA 0.353 54.381 54.000 0.047 0.000 0.866 351 D CB 0.868 41.691 40.800 0.039 0.000 1.190 351 D HN 0.727 nan 8.370 nan 0.000 0.469 352 S N 3.414 119.130 115.700 0.026 0.000 2.428 352 S HA -0.151 4.328 4.470 0.015 0.000 0.230 352 S C 1.385 175.985 174.600 0.000 0.000 1.014 352 S CA 0.413 58.623 58.200 0.016 0.000 0.957 352 S CB -0.032 63.180 63.200 0.020 0.000 0.784 352 S HN 0.497 nan 8.310 nan 0.000 0.499 353 N N 2.387 121.086 118.700 -0.002 0.000 2.043 353 N HA -0.022 4.727 4.740 0.015 0.000 0.193 353 N C 1.727 177.214 175.510 -0.039 0.000 1.037 353 N CA 1.724 54.766 53.050 -0.013 0.000 0.851 353 N CB -0.628 37.854 38.487 -0.008 0.000 1.027 353 N HN 0.463 nan 8.380 nan 0.000 0.422 354 I N 1.695 122.230 120.570 -0.058 0.000 2.194 354 I HA -0.262 3.917 4.170 0.015 0.000 0.246 354 I C 2.245 178.285 176.117 -0.128 0.000 1.093 354 I CA 1.300 62.512 61.300 -0.147 0.000 1.355 354 I CB -0.154 37.762 38.000 -0.139 0.000 1.046 354 I HN 0.080 nan 8.210 nan 0.000 0.413 355 K N 0.337 120.704 120.400 -0.055 0.000 2.097 355 K HA -0.164 4.165 4.320 0.015 0.000 0.205 355 K C 1.654 178.248 176.600 -0.009 0.000 1.050 355 K CA 1.372 57.643 56.287 -0.027 0.000 0.938 355 K CB -0.267 32.228 32.500 -0.007 0.000 0.718 355 K HN 0.350 nan 8.250 nan 0.000 0.442 356 D N 1.104 121.498 120.400 -0.011 0.000 2.097 356 D HA -0.130 4.519 4.640 0.015 0.000 0.195 356 D C 1.789 178.090 176.300 0.003 0.000 0.989 356 D CA 1.151 55.152 54.000 0.001 0.000 0.827 356 D CB -0.007 40.792 40.800 -0.002 0.000 0.966 356 D HN 0.164 nan 8.370 nan 0.000 0.456 357 K N 0.322 120.710 120.400 -0.021 0.000 2.032 357 K HA -0.118 4.211 4.320 0.015 0.000 0.209 357 K C 2.370 178.975 176.600 0.008 0.000 1.048 357 K CA 0.737 57.012 56.287 -0.020 0.000 0.927 357 K CB -0.255 32.221 32.500 -0.041 0.000 0.712 357 K HN 0.145 nan 8.250 nan 0.000 0.441 358 I N 1.495 122.093 120.570 0.046 0.000 2.286 358 I HA -0.279 3.900 4.170 0.015 0.000 0.248 358 I C 2.585 178.873 176.117 0.286 0.000 1.115 358 I CA 1.275 62.704 61.300 0.214 0.000 1.392 358 I CB -0.135 37.999 38.000 0.223 0.000 1.065 358 I HN 0.135 nan 8.210 nan 0.000 0.418 359 K N 0.655 121.171 120.400 0.193 0.000 2.057 359 K HA -0.180 4.149 4.320 0.015 0.000 0.206 359 K C 1.943 178.634 176.600 0.151 0.000 1.050 359 K CA 1.356 57.783 56.287 0.234 0.000 0.935 359 K CB -0.075 32.490 32.500 0.107 0.000 0.715 359 K HN 0.303 nan 8.250 nan 0.000 0.439 360 N N 1.162 119.892 118.700 0.050 0.000 2.043 360 N HA -0.182 4.567 4.740 0.015 0.000 0.193 360 N C 1.801 177.253 175.510 -0.096 0.000 1.037 360 N CA 1.040 54.084 53.050 -0.011 0.000 0.851 360 N CB -0.396 38.076 38.487 -0.024 0.000 1.027 360 N HN 0.078 nan 8.380 nan 0.000 0.422 361 L N -0.133 120.957 121.223 -0.221 0.000 2.017 361 L HA -0.141 4.208 4.340 0.015 0.000 0.208 361 L C 1.557 177.998 176.870 -0.715 0.000 1.073 361 L CA 1.694 56.181 54.840 -0.588 0.000 0.745 361 L CB -1.089 40.374 42.059 -0.995 0.000 0.894 361 L HN 0.269 nan 8.230 nan 0.000 0.432 362 Y N -4.118 116.114 120.300 -0.114 0.000 2.430 362 Y HA 0.266 4.825 4.550 0.015 0.000 0.254 362 Y C 0.614 176.186 175.900 -0.545 0.000 1.088 362 Y CA -0.908 56.947 58.100 -0.408 0.000 1.267 362 Y CB 0.183 38.213 38.460 -0.716 0.000 1.204 362 Y HN -0.139 nan 8.280 nan 0.000 0.515 363 F N 0.000 119.989 119.950 0.065 0.000 2.286 363 F HA 0.000 4.536 4.527 0.015 0.000 0.279 363 F CA 0.000 58.026 58.000 0.043 0.000 1.383 363 F CB 0.000 39.025 39.000 0.041 0.000 1.145 363 F HN 0.000 nan 8.300 nan 0.000 0.574