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 2wwj_1_B DATA FIRST_RESID 7 DATA SEQUENCE TLNPSARIMT FYPTMEEFRN FSRYIAYIES QGAHRAGLAK VVPPKEWKPR DATA SEQUENCE ASYDDIDDLV IPAPIQQLVT GQSGLFTQYN IQKKAMTVRE FRKIANSDKY DATA SEQUENCE CTPRYSEFEE LERKYWKNLT FNPPIYGADV NGTLYEKHVD EWNIGRLRTI DATA SEQUENCE LDLVEKESGI TIEGVNTPYL YFGMWKTSFA WHTEDMDLYS INYLHFGEPK DATA SEQUENCE SWYSVPPEHG KRLERLAKGF FPGSAQSCEA FLRHKMTLIS PLMLKKYGIP DATA SEQUENCE FDKVTQEAGE FMITFPYGYH AGFNHGFNCA ESTNFATRRW IEYGKQAVLC DATA SEQUENCE SCRKDMVKIS MDVFVRKFQP ERYKLWKAGK DNTVIDHTLP TPEAAEF 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.691 174.700 -0.015 0.000 1.109 7 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 7 T CB 0.000 68.869 68.868 0.002 0.000 0.612 8 L N 3.568 124.779 121.223 -0.021 0.000 2.367 8 L HA 0.454 4.794 4.340 0.001 0.000 0.275 8 L C 0.403 177.230 176.870 -0.071 0.000 1.129 8 L CA 0.021 54.839 54.840 -0.037 0.000 0.839 8 L CB 0.291 42.333 42.059 -0.029 0.000 1.133 8 L HN 0.746 nan 8.230 nan 0.000 0.453 9 N N 2.942 121.603 118.700 -0.066 0.000 2.686 9 N HA -0.139 4.601 4.740 0.001 0.000 0.261 9 N C -1.641 173.827 175.510 -0.071 0.000 1.001 9 N CA 0.315 53.318 53.050 -0.077 0.000 0.764 9 N CB -0.162 38.259 38.487 -0.111 0.000 0.898 9 N HN 0.420 nan 8.380 nan 0.000 0.544 10 P HA -0.104 nan 4.420 nan 0.000 0.223 10 P C 1.064 178.353 177.300 -0.017 0.000 1.151 10 P CA 1.400 64.483 63.100 -0.027 0.000 0.787 10 P CB -0.186 31.505 31.700 -0.015 0.000 0.788 11 S N -0.472 115.214 115.700 -0.024 0.000 2.527 11 S HA 0.280 4.750 4.470 0.001 0.000 0.222 11 S C 1.341 175.932 174.600 -0.015 0.000 0.985 11 S CA 0.435 58.625 58.200 -0.017 0.000 0.921 11 S CB -1.044 62.142 63.200 -0.023 0.000 0.772 11 S HN 0.249 nan 8.310 nan 0.000 0.529 12 A N 0.602 123.402 122.820 -0.034 0.000 2.869 12 A HA -0.152 4.169 4.320 0.001 0.000 0.280 12 A C 0.377 177.945 177.584 -0.027 0.000 1.458 12 A CA 0.621 52.635 52.037 -0.040 0.000 0.776 12 A CB -1.804 17.200 19.000 0.006 0.000 1.028 12 A HN 0.445 nan 8.150 nan 0.000 0.547 13 R N -0.862 119.615 120.500 -0.039 0.000 2.573 13 R HA 0.647 4.987 4.340 0.001 0.000 0.272 13 R C 0.416 176.695 176.300 -0.034 0.000 1.009 13 R CA -1.029 55.053 56.100 -0.030 0.000 1.059 13 R CB 0.439 30.715 30.300 -0.039 0.000 1.112 13 R HN 0.493 nan 8.270 nan 0.000 0.517 14 I N 3.246 123.806 120.570 -0.017 0.000 2.598 14 I HA -0.006 4.164 4.170 0.001 0.000 0.284 14 I C 0.705 176.788 176.117 -0.056 0.000 1.140 14 I CA 0.746 62.037 61.300 -0.015 0.000 1.420 14 I CB 0.318 38.315 38.000 -0.006 0.000 1.387 14 I HN 0.209 nan 8.210 nan 0.000 0.553 15 M N 5.228 124.792 119.600 -0.061 0.000 2.598 15 M HA 0.516 4.996 4.480 0.001 0.000 0.317 15 M C -0.338 175.790 176.300 -0.286 0.000 1.201 15 M CA -0.552 54.610 55.300 -0.229 0.000 0.971 15 M CB 1.762 34.151 32.600 -0.351 0.000 1.657 15 M HN 0.386 nan 8.290 nan 0.000 0.470 16 T N 1.070 115.328 114.554 -0.495 0.000 2.876 16 T HA 0.749 5.099 4.350 0.001 0.000 0.289 16 T C -1.280 173.101 174.700 -0.532 0.000 1.014 16 T CA -0.467 61.442 62.100 -0.320 0.000 0.986 16 T CB 1.074 69.864 68.868 -0.130 0.000 1.021 16 T HN 0.358 nan 8.240 nan 0.000 0.458 17 F N 1.123 121.056 119.950 -0.029 0.000 2.576 17 F HA 0.557 5.084 4.527 0.001 0.000 0.313 17 F C -0.988 174.749 175.800 -0.105 0.000 1.078 17 F CA -1.029 57.053 58.000 0.136 0.000 0.921 17 F CB 1.849 40.998 39.000 0.249 0.000 1.232 17 F HN 0.495 nan 8.300 nan 0.000 0.459 18 Y N 2.406 122.888 120.300 0.304 0.000 2.787 18 Y HA 0.342 4.893 4.550 0.001 0.000 0.352 18 Y C -2.370 173.557 175.900 0.046 0.000 1.027 18 Y CA -2.642 55.516 58.100 0.097 0.000 1.219 18 Y CB 0.092 38.574 38.460 0.036 0.000 1.110 18 Y HN 0.218 nan 8.280 nan 0.000 0.614 19 P HA 0.154 nan 4.420 nan 0.000 0.274 19 P C 0.164 177.340 177.300 -0.206 0.000 1.231 19 P CA -0.208 62.765 63.100 -0.211 0.000 0.790 19 P CB 1.522 32.689 31.700 -0.888 0.000 0.951 20 T N -1.131 113.350 114.554 -0.121 0.000 2.816 20 T HA 0.173 4.523 4.350 0.001 0.000 0.282 20 T C 1.380 176.022 174.700 -0.097 0.000 0.993 20 T CA -0.607 61.436 62.100 -0.094 0.000 0.994 20 T CB 0.409 69.256 68.868 -0.035 0.000 1.025 20 T HN 0.210 nan 8.240 nan 0.000 0.529 21 M N 0.573 120.142 119.600 -0.052 0.000 2.108 21 M HA -0.102 4.378 4.480 0.001 0.000 0.257 21 M C 2.006 178.332 176.300 0.044 0.000 1.071 21 M CA 1.851 57.158 55.300 0.012 0.000 1.093 21 M CB -1.006 31.619 32.600 0.042 0.000 1.345 21 M HN 0.848 nan 8.290 nan 0.000 0.403 22 E N -0.416 119.796 120.200 0.020 0.000 2.150 22 E HA -0.161 4.190 4.350 0.001 0.000 0.193 22 E C 1.890 178.500 176.600 0.017 0.000 0.985 22 E CA 1.444 57.859 56.400 0.025 0.000 0.814 22 E CB -0.097 29.615 29.700 0.020 0.000 0.752 22 E HN 0.627 nan 8.360 nan 0.000 0.466 23 E N -0.800 119.388 120.200 -0.019 0.000 2.216 23 E HA -0.094 4.256 4.350 0.001 0.000 0.192 23 E C 1.327 177.877 176.600 -0.084 0.000 0.988 23 E CA 0.295 56.670 56.400 -0.043 0.000 0.834 23 E CB -0.048 29.587 29.700 -0.107 0.000 0.772 23 E HN 0.186 nan 8.360 nan 0.000 0.479 24 F N 1.514 121.275 119.950 -0.316 0.000 2.407 24 F HA -0.001 4.526 4.527 0.000 0.000 0.299 24 F C 1.838 177.617 175.800 -0.035 0.000 1.097 24 F CA 0.974 58.757 58.000 -0.362 0.000 1.422 24 F CB 0.160 38.824 39.000 -0.559 0.000 1.067 24 F HN -0.182 nan 8.300 nan 0.000 0.539 25 R N -0.545 119.954 120.500 -0.001 0.000 2.115 25 R HA -0.069 4.271 4.340 0.001 0.000 0.226 25 R C 0.406 176.705 176.300 -0.001 0.000 1.100 25 R CA 0.662 56.756 56.100 -0.009 0.000 0.980 25 R CB -0.372 29.948 30.300 0.033 0.000 0.875 25 R HN 0.042 nan 8.270 nan 0.000 0.445 26 N N 0.554 119.269 118.700 0.025 0.000 2.439 26 N HA -0.022 4.718 4.740 0.001 0.000 0.249 26 N C -0.033 175.481 175.510 0.006 0.000 1.003 26 N CA -0.155 52.905 53.050 0.017 0.000 0.942 26 N CB 0.819 39.322 38.487 0.026 0.000 1.115 26 N HN -0.034 nan 8.380 nan 0.000 0.505 27 F N 3.384 123.170 119.950 -0.272 0.000 2.149 27 F HA -0.006 4.522 4.527 0.001 0.000 0.294 27 F C 2.047 177.570 175.800 -0.461 0.000 1.095 27 F CA 1.008 58.662 58.000 -0.577 0.000 1.276 27 F CB -0.111 38.243 39.000 -1.077 0.000 1.023 27 F HN 0.410 nan 8.300 nan 0.000 0.480 28 S N 0.724 116.217 115.700 -0.344 0.000 2.374 28 S HA -0.262 4.208 4.470 0.001 0.000 0.227 28 S C 2.221 176.666 174.600 -0.257 0.000 1.037 28 S CA 1.619 59.622 58.200 -0.329 0.000 1.024 28 S CB -0.467 62.668 63.200 -0.108 0.000 0.861 28 S HN 0.425 nan 8.310 nan 0.000 0.456 29 R N -1.073 119.363 120.500 -0.107 0.000 2.119 29 R HA -0.052 4.289 4.340 0.001 0.000 0.222 29 R C 2.069 178.443 176.300 0.122 0.000 1.088 29 R CA 0.961 57.098 56.100 0.063 0.000 0.984 29 R CB -0.313 30.055 30.300 0.114 0.000 0.884 29 R HN 0.454 nan 8.270 nan 0.000 0.447 30 Y N 1.040 121.262 120.300 -0.131 0.000 2.263 30 Y HA -0.141 4.409 4.550 0.001 0.000 0.292 30 Y C 2.026 177.812 175.900 -0.191 0.000 1.130 30 Y CA 0.978 59.027 58.100 -0.085 0.000 1.179 30 Y CB -0.032 38.453 38.460 0.042 0.000 0.998 30 Y HN -0.021 nan 8.280 nan 0.000 0.532 31 I N -0.037 120.316 120.570 -0.362 0.000 2.163 31 I HA -0.325 3.846 4.170 0.001 0.000 0.243 31 I C 2.624 178.609 176.117 -0.220 0.000 1.085 31 I CA 1.614 62.686 61.300 -0.380 0.000 1.347 31 I CB -1.932 35.742 38.000 -0.542 0.000 1.044 31 I HN 0.246 nan 8.210 nan 0.000 0.408 32 A N 0.067 122.803 122.820 -0.139 0.000 1.940 32 A HA -0.288 4.032 4.320 0.001 0.000 0.219 32 A C 2.370 179.880 177.584 -0.123 0.000 1.176 32 A CA 1.682 53.702 52.037 -0.028 0.000 0.631 32 A CB -1.127 17.947 19.000 0.124 0.000 0.814 32 A HN 0.484 nan 8.150 nan 0.000 0.446 33 Y N 1.564 121.592 120.300 -0.453 0.000 2.049 33 Y HA -0.267 4.284 4.550 0.001 0.000 0.277 33 Y C 2.206 177.635 175.900 -0.785 0.000 1.143 33 Y CA 2.053 59.561 58.100 -0.986 0.000 1.115 33 Y CB -0.559 37.220 38.460 -1.136 0.000 0.975 33 Y HN 0.434 nan 8.280 nan 0.000 0.487 34 I N -1.326 118.594 120.570 -1.084 0.000 2.264 34 I HA -0.248 3.922 4.170 0.001 0.000 0.248 34 I C 1.852 177.627 176.117 -0.570 0.000 1.111 34 I CA 2.148 62.710 61.300 -1.230 0.000 1.382 34 I CB -0.770 36.365 38.000 -1.440 0.000 1.060 34 I HN 0.325 nan 8.210 nan 0.000 0.418 35 E N 1.757 121.773 120.200 -0.306 0.000 2.160 35 E HA -0.197 4.154 4.350 0.001 0.000 0.195 35 E C 2.434 178.967 176.600 -0.111 0.000 0.991 35 E CA 1.802 58.135 56.400 -0.112 0.000 0.810 35 E CB -0.136 29.452 29.700 -0.186 0.000 0.742 35 E HN 0.792 nan 8.360 nan 0.000 0.466 36 S N 0.687 116.233 115.700 -0.256 0.000 2.423 36 S HA -0.124 4.347 4.470 0.001 0.000 0.231 36 S C 1.776 176.261 174.600 -0.190 0.000 1.014 36 S CA 0.661 58.760 58.200 -0.169 0.000 0.965 36 S CB 0.025 63.138 63.200 -0.145 0.000 0.785 36 S HN 0.160 nan 8.310 nan 0.000 0.495 37 Q N 0.501 120.099 119.800 -0.337 0.000 2.444 37 Q HA 0.212 4.552 4.340 0.001 0.000 0.206 37 Q C 1.466 177.421 176.000 -0.074 0.000 0.948 37 Q CA 0.674 56.354 55.803 -0.204 0.000 0.946 37 Q CB 0.257 28.856 28.738 -0.232 0.000 1.027 37 Q HN 0.848 nan 8.270 nan 0.000 0.513 38 G N 0.190 108.959 108.800 -0.052 0.000 2.176 38 G HA2 -0.343 3.618 3.960 0.001 0.000 0.232 38 G HA3 -0.343 3.618 3.960 0.001 0.000 0.232 38 G C 1.032 175.762 174.900 -0.283 0.000 0.986 38 G CA 0.457 45.464 45.100 -0.155 0.000 0.643 38 G HN 0.450 nan 8.290 nan 0.000 0.522 39 A N 0.991 123.748 122.820 -0.105 0.000 1.978 39 A HA -0.079 4.242 4.320 0.001 0.000 0.220 39 A C 2.000 179.244 177.584 -0.567 0.000 1.170 39 A CA 2.297 54.264 52.037 -0.117 0.000 0.636 39 A CB -0.844 18.279 19.000 0.206 0.000 0.810 39 A HN 1.280 nan 8.150 nan 0.000 0.448 40 H N -0.694 117.835 119.070 -0.900 0.000 2.521 40 H HA 0.014 4.571 4.556 0.001 0.000 0.286 40 H C 1.742 176.714 175.328 -0.593 0.000 1.034 40 H CA 1.184 56.404 56.048 -1.380 0.000 1.278 40 H CB -0.479 28.746 29.762 -0.895 0.000 1.386 40 H HN 0.553 nan 8.280 nan 0.000 0.567 41 R N 0.707 120.719 120.500 -0.813 0.000 2.148 41 R HA 0.067 4.408 4.340 0.001 0.000 0.227 41 R C 2.476 178.646 176.300 -0.217 0.000 1.103 41 R CA 0.990 56.821 56.100 -0.447 0.000 0.983 41 R CB -0.060 30.005 30.300 -0.391 0.000 0.874 41 R HN 0.391 nan 8.270 nan 0.000 0.451 42 A N 0.023 122.722 122.820 -0.202 0.000 2.067 42 A HA 0.137 4.457 4.320 0.001 0.000 0.217 42 A C 1.747 179.349 177.584 0.029 0.000 1.156 42 A CA 1.208 53.215 52.037 -0.050 0.000 0.683 42 A CB -0.178 18.804 19.000 -0.029 0.000 0.808 42 A HN 0.453 nan 8.150 nan 0.000 0.455 43 G N -2.637 106.154 108.800 -0.014 0.000 2.194 43 G HA2 -0.066 3.895 3.960 0.001 0.000 0.236 43 G HA3 -0.066 3.895 3.960 0.001 0.000 0.236 43 G C -0.086 174.990 174.900 0.293 0.000 0.987 43 G CA 0.455 45.630 45.100 0.124 0.000 0.635 43 G HN 1.509 nan 8.290 nan 0.000 0.520 44 L N -0.364 121.019 121.223 0.266 0.000 2.549 44 L HA 0.884 5.224 4.340 0.001 0.000 0.259 44 L C -0.710 176.301 176.870 0.234 0.000 0.934 44 L CA -0.040 54.934 54.840 0.223 0.000 0.865 44 L CB 1.626 43.724 42.059 0.064 0.000 1.352 44 L HN 1.469 nan 8.230 nan 0.000 0.410 45 A N 3.830 126.794 122.820 0.240 0.000 2.556 45 A HA 0.818 5.138 4.320 0.001 0.000 0.294 45 A C -1.658 175.986 177.584 0.099 0.000 1.091 45 A CA -0.698 51.491 52.037 0.254 0.000 0.704 45 A CB 1.847 21.177 19.000 0.549 0.000 1.300 45 A HN 0.744 nan 8.150 nan 0.000 0.406 46 K N 0.895 121.361 120.400 0.111 0.000 2.259 46 K HA 0.732 5.053 4.320 0.001 0.000 0.252 46 K C -1.841 174.861 176.600 0.170 0.000 0.936 46 K CA -0.443 55.874 56.287 0.049 0.000 0.810 46 K CB 1.923 34.377 32.500 -0.077 0.000 1.143 46 K HN 0.459 nan 8.250 nan 0.000 0.427 47 V N 3.916 123.930 119.914 0.167 0.000 2.482 47 V HA 0.232 4.353 4.120 0.001 0.000 0.295 47 V C -0.691 175.398 176.094 -0.009 0.000 1.026 47 V CA -1.003 61.379 62.300 0.136 0.000 0.856 47 V CB 1.707 33.668 31.823 0.229 0.000 1.001 47 V HN 0.563 nan 8.190 nan 0.000 0.424 48 V N 7.944 127.699 119.914 -0.266 0.000 2.432 48 V HA 0.326 4.446 4.120 0.001 0.000 0.271 48 V C -1.808 174.073 176.094 -0.354 0.000 1.046 48 V CA -1.520 60.609 62.300 -0.285 0.000 0.945 48 V CB 1.361 32.892 31.823 -0.487 0.000 0.992 48 V HN 0.696 nan 8.190 nan 0.000 0.471 49 P HA 0.237 nan 4.420 nan 0.000 0.274 49 P C -2.619 174.386 177.300 -0.492 0.000 1.231 49 P CA -1.759 60.849 63.100 -0.820 0.000 0.790 49 P CB -0.020 31.325 31.700 -0.592 0.000 0.951 50 P HA 0.006 nan 4.420 nan 0.000 0.262 50 P C 0.741 178.001 177.300 -0.068 0.000 1.182 50 P CA 0.304 63.254 63.100 -0.249 0.000 0.761 50 P CB 0.504 32.059 31.700 -0.241 0.000 0.795 51 K N 2.234 122.627 120.400 -0.010 0.000 2.304 51 K HA -0.221 4.100 4.320 0.001 0.000 0.204 51 K C 1.409 178.046 176.600 0.060 0.000 1.044 51 K CA 1.804 58.113 56.287 0.036 0.000 0.932 51 K CB -0.136 32.383 32.500 0.032 0.000 0.735 51 K HN 0.550 nan 8.250 nan 0.000 0.468 52 E N -0.685 119.553 120.200 0.063 0.000 2.285 52 E HA -0.113 4.237 4.350 0.001 0.000 0.194 52 E C 0.205 176.887 176.600 0.137 0.000 0.997 52 E CA 0.330 56.779 56.400 0.082 0.000 0.845 52 E CB 0.020 29.765 29.700 0.074 0.000 0.782 52 E HN 0.301 nan 8.360 nan 0.000 0.491 53 W N 1.820 123.096 121.300 -0.040 0.000 2.315 53 W HA 0.334 4.995 4.660 0.001 0.000 0.316 53 W C -0.514 176.017 176.519 0.019 0.000 1.211 53 W CA -0.411 56.935 57.345 0.002 0.000 1.201 53 W CB 0.682 30.137 29.460 -0.008 0.000 1.184 53 W HN -0.374 nan 8.180 nan 0.000 0.544 54 K N 6.626 126.625 120.400 -0.668 0.000 2.513 54 K HA 0.241 4.561 4.320 0.001 0.000 0.251 54 K C -1.867 174.080 176.600 -1.087 0.000 0.939 54 K CA -1.457 54.411 56.287 -0.699 0.000 0.793 54 K CB 2.803 35.123 32.500 -0.300 0.000 1.241 54 K HN 0.246 nan 8.250 nan 0.000 0.431 55 P HA 0.031 nan 4.420 nan 0.000 0.245 55 P C -0.517 176.476 177.300 -0.511 0.000 1.203 55 P CA 0.287 62.804 63.100 -0.973 0.000 0.792 55 P CB 0.699 31.570 31.700 -1.381 0.000 0.997 56 R N -1.109 119.145 120.500 -0.410 0.000 2.668 56 R HA 0.563 4.903 4.340 0.001 0.000 0.272 56 R C 0.706 176.794 176.300 -0.354 0.000 1.019 56 R CA -0.223 55.648 56.100 -0.381 0.000 0.894 56 R CB 1.528 31.484 30.300 -0.574 0.000 1.228 56 R HN -0.228 nan 8.270 nan 0.000 0.460 57 A N 1.650 124.305 122.820 -0.274 0.000 1.883 57 A HA -0.054 4.266 4.320 0.001 0.000 0.217 57 A C 0.630 178.083 177.584 -0.218 0.000 1.186 57 A CA 1.954 53.871 52.037 -0.200 0.000 0.624 57 A CB -0.224 18.693 19.000 -0.138 0.000 0.822 57 A HN 0.741 nan 8.150 nan 0.000 0.444 58 S N -4.062 111.437 115.700 -0.336 0.000 2.595 58 S HA 0.540 5.011 4.470 0.001 0.000 0.270 58 S C -1.271 173.085 174.600 -0.407 0.000 1.145 58 S CA -0.588 57.456 58.200 -0.260 0.000 0.825 58 S CB 0.106 63.242 63.200 -0.106 0.000 1.107 58 S HN 0.319 nan 8.310 nan 0.000 0.461 59 Y N 1.312 121.561 120.300 -0.085 0.000 2.631 59 Y HA 0.384 4.934 4.550 0.001 0.000 0.361 59 Y C 0.243 176.063 175.900 -0.133 0.000 0.941 59 Y CA -0.560 57.465 58.100 -0.124 0.000 1.327 59 Y CB 0.549 38.842 38.460 -0.278 0.000 1.299 59 Y HN 0.626 nan 8.280 nan 0.000 0.578 60 D N -0.848 119.552 120.400 0.000 0.000 2.463 60 D HA -0.080 4.561 4.640 0.001 0.000 0.237 60 D C 1.130 177.432 176.300 0.003 0.000 1.013 60 D CA 0.690 54.688 54.000 -0.003 0.000 0.910 60 D CB -0.079 40.714 40.800 -0.013 0.000 1.080 60 D HN 0.400 nan 8.370 nan 0.000 0.498 61 D N 1.387 121.782 120.400 -0.008 0.000 2.370 61 D HA -0.076 4.565 4.640 0.001 0.000 0.256 61 D C 1.520 177.830 176.300 0.018 0.000 1.197 61 D CA 0.126 54.123 54.000 -0.004 0.000 0.922 61 D CB -0.882 39.906 40.800 -0.020 0.000 0.911 61 D HN 0.472 nan 8.370 nan 0.000 0.517 62 I N -4.542 116.054 120.570 0.044 0.000 4.240 62 I HA 0.180 4.351 4.170 0.001 0.000 0.331 62 I C 0.489 176.639 176.117 0.055 0.000 1.381 62 I CA -0.388 60.955 61.300 0.073 0.000 1.136 62 I CB 0.427 38.523 38.000 0.160 0.000 1.137 62 I HN -0.357 nan 8.210 nan 0.000 0.411 63 D N 2.320 122.742 120.400 0.037 0.000 2.280 63 D HA -0.196 4.445 4.640 0.001 0.000 0.206 63 D C 0.745 177.041 176.300 -0.006 0.000 0.988 63 D CA 1.356 55.367 54.000 0.018 0.000 0.886 63 D CB -0.043 40.762 40.800 0.007 0.000 0.914 63 D HN 0.543 nan 8.370 nan 0.000 0.473 64 D N -0.034 120.364 120.400 -0.004 0.000 2.395 64 D HA 0.050 4.691 4.640 0.001 0.000 0.213 64 D C 0.548 176.835 176.300 -0.021 0.000 1.110 64 D CA -0.368 53.624 54.000 -0.013 0.000 0.835 64 D CB 0.350 41.146 40.800 -0.007 0.000 0.965 64 D HN 0.110 nan 8.370 nan 0.000 0.505 65 L N 1.583 122.791 121.223 -0.025 0.000 2.453 65 L HA 0.044 4.384 4.340 0.001 0.000 0.272 65 L C -0.317 176.501 176.870 -0.087 0.000 1.182 65 L CA 0.107 54.926 54.840 -0.035 0.000 0.858 65 L CB 0.965 43.024 42.059 -0.000 0.000 1.120 65 L HN -0.281 nan 8.230 nan 0.000 0.474 66 V N 7.149 127.025 119.914 -0.063 0.000 2.432 66 V HA 0.256 4.377 4.120 0.001 0.000 0.275 66 V C 0.440 176.475 176.094 -0.098 0.000 1.043 66 V CA -0.383 61.872 62.300 -0.074 0.000 0.925 66 V CB 1.099 32.896 31.823 -0.044 0.000 0.985 66 V HN 0.551 nan 8.190 nan 0.000 0.466 67 I N 8.332 128.820 120.570 -0.137 0.000 2.278 67 I HA 0.193 4.363 4.170 0.001 0.000 0.296 67 I C -1.405 174.661 176.117 -0.085 0.000 1.121 67 I CA -1.487 59.732 61.300 -0.135 0.000 1.267 67 I CB 1.093 38.971 38.000 -0.203 0.000 1.447 67 I HN 0.483 nan 8.210 nan 0.000 0.509 68 P HA -0.114 nan 4.420 nan 0.000 0.217 68 P C 0.428 177.699 177.300 -0.048 0.000 1.150 68 P CA 0.876 63.941 63.100 -0.058 0.000 0.832 68 P CB 0.385 32.047 31.700 -0.064 0.000 0.787 69 A N -1.602 121.178 122.820 -0.066 0.000 3.355 69 A HA 0.451 4.771 4.320 0.001 0.000 0.290 69 A C -2.649 174.909 177.584 -0.043 0.000 0.973 69 A CA -1.173 50.835 52.037 -0.049 0.000 0.933 69 A CB -0.192 18.769 19.000 -0.065 0.000 1.138 69 A HN 0.009 nan 8.150 nan 0.000 0.490 70 P HA 0.443 nan 4.420 nan 0.000 0.269 70 P C -0.382 176.954 177.300 0.060 0.000 1.215 70 P CA 0.078 63.202 63.100 0.039 0.000 0.780 70 P CB 0.616 32.385 31.700 0.116 0.000 0.898 71 I N -2.103 118.525 120.570 0.098 0.000 2.498 71 I HA 0.520 4.691 4.170 0.001 0.000 0.290 71 I C -0.392 175.802 176.117 0.129 0.000 1.032 71 I CA -1.288 60.071 61.300 0.098 0.000 1.073 71 I CB 2.101 40.154 38.000 0.088 0.000 1.251 71 I HN 0.169 nan 8.210 nan 0.000 0.426 72 Q N 4.230 124.088 119.800 0.097 0.000 2.288 72 Q HA 0.324 4.664 4.340 0.001 0.000 0.254 72 Q C -0.925 175.129 176.000 0.090 0.000 0.932 72 Q CA -0.368 55.486 55.803 0.084 0.000 0.902 72 Q CB 1.148 29.928 28.738 0.069 0.000 1.203 72 Q HN 0.681 nan 8.270 nan 0.000 0.415 73 Q N 3.841 123.685 119.800 0.073 0.000 2.465 73 Q HA 0.285 4.626 4.340 0.001 0.000 0.237 73 Q C -1.119 174.905 176.000 0.040 0.000 1.051 73 Q CA -0.327 55.511 55.803 0.059 0.000 0.874 73 Q CB 0.895 29.648 28.738 0.025 0.000 1.207 73 Q HN 0.538 nan 8.270 nan 0.000 0.508 74 L N 2.757 124.034 121.223 0.090 0.000 2.276 74 L HA 0.338 4.678 4.340 0.001 0.000 0.286 74 L C -0.612 176.339 176.870 0.135 0.000 1.061 74 L CA -0.434 54.466 54.840 0.100 0.000 0.807 74 L CB 1.303 43.435 42.059 0.121 0.000 1.177 74 L HN 0.281 nan 8.230 nan 0.000 0.429 75 V N 2.634 122.581 119.914 0.056 0.000 2.407 75 V HA 0.377 4.498 4.120 0.001 0.000 0.291 75 V C 0.018 176.181 176.094 0.116 0.000 1.018 75 V CA -0.530 61.802 62.300 0.053 0.000 0.842 75 V CB 1.724 33.452 31.823 -0.158 0.000 0.996 75 V HN 0.740 nan 8.190 nan 0.000 0.426 76 T N 3.503 118.209 114.554 0.253 0.000 2.824 76 T HA 0.863 5.213 4.350 0.001 0.000 0.280 76 T C 0.011 174.917 174.700 0.342 0.000 0.995 76 T CA 0.540 62.790 62.100 0.250 0.000 1.009 76 T CB 1.206 70.215 68.868 0.235 0.000 0.955 76 T HN 1.371 nan 8.240 nan 0.000 0.452 77 G N 2.949 111.927 108.800 0.296 0.000 2.356 77 G HA2 0.477 4.438 3.960 0.001 0.000 0.300 77 G HA3 0.477 4.438 3.960 0.001 0.000 0.300 77 G C -1.912 172.982 174.900 -0.009 0.000 1.331 77 G CA -0.350 44.830 45.100 0.135 0.000 0.905 77 G HN 0.961 nan 8.290 nan 0.000 0.587 78 Q N -1.947 117.659 119.800 -0.324 0.000 2.685 78 Q HA 0.692 5.032 4.340 0.001 0.000 0.301 78 Q C -0.004 175.756 176.000 -0.400 0.000 0.924 78 Q CA -0.325 55.327 55.803 -0.251 0.000 0.755 78 Q CB 1.178 29.857 28.738 -0.099 0.000 1.470 78 Q HN 1.655 nan 8.270 nan 0.000 0.434 79 S N -0.443 115.117 115.700 -0.233 0.000 3.581 79 S HA -0.177 4.294 4.470 0.001 0.000 0.354 79 S C 0.930 175.336 174.600 -0.323 0.000 1.059 79 S CA 1.567 59.633 58.200 -0.223 0.000 1.060 79 S CB -1.872 61.199 63.200 -0.216 0.000 0.908 79 S HN 1.773 nan 8.310 nan 0.000 0.475 80 G N -1.046 107.541 108.800 -0.356 0.000 2.176 80 G HA2 -0.275 3.685 3.960 0.001 0.000 0.253 80 G HA3 -0.275 3.685 3.960 0.001 0.000 0.253 80 G C -0.147 174.454 174.900 -0.499 0.000 0.979 80 G CA 0.255 45.169 45.100 -0.310 0.000 0.641 80 G HN 0.748 nan 8.290 nan 0.000 0.530 81 L N -0.265 120.418 121.223 -0.901 0.000 2.362 81 L HA 0.866 5.206 4.340 0.001 0.000 0.275 81 L C -0.468 175.956 176.870 -0.744 0.000 0.998 81 L CA -1.092 53.409 54.840 -0.565 0.000 0.820 81 L CB 1.573 43.329 42.059 -0.505 0.000 1.270 81 L HN 0.035 nan 8.230 nan 0.000 0.415 82 F N -0.412 119.721 119.950 0.305 0.000 2.631 82 F HA 0.579 5.106 4.527 0.000 0.000 0.308 82 F C -0.122 175.767 175.800 0.148 0.000 1.097 82 F CA -0.711 57.417 58.000 0.213 0.000 0.952 82 F CB 2.527 41.597 39.000 0.117 0.000 1.307 82 F HN 0.182 nan 8.300 nan 0.000 0.450 83 T N 1.067 115.800 114.554 0.297 0.000 2.824 83 T HA 0.394 4.744 4.350 0.001 0.000 0.282 83 T C -1.151 173.544 174.700 -0.009 0.000 0.993 83 T CA -0.745 61.379 62.100 0.040 0.000 0.967 83 T CB 1.749 70.616 68.868 -0.000 0.000 0.960 83 T HN 0.595 nan 8.240 nan 0.000 0.441 84 Q N 2.297 122.004 119.800 -0.155 0.000 2.293 84 Q HA 0.474 4.814 4.340 0.001 0.000 0.261 84 Q C -1.711 174.120 176.000 -0.282 0.000 0.960 84 Q CA -0.695 55.044 55.803 -0.107 0.000 0.882 84 Q CB 0.794 29.506 28.738 -0.043 0.000 1.275 84 Q HN 0.656 nan 8.270 nan 0.000 0.445 85 Y N 2.438 122.767 120.300 0.048 0.000 2.335 85 Y HA 0.376 4.926 4.550 0.001 0.000 0.338 85 Y C -0.364 175.563 175.900 0.046 0.000 0.977 85 Y CA -1.080 57.049 58.100 0.049 0.000 1.114 85 Y CB 1.438 39.925 38.460 0.046 0.000 1.182 85 Y HN 0.591 nan 8.280 nan 0.000 0.463 86 N N 3.967 122.759 118.700 0.152 0.000 2.419 86 N HA 0.290 5.030 4.740 0.001 0.000 0.264 86 N C -1.010 174.568 175.510 0.113 0.000 1.031 86 N CA -0.264 52.856 53.050 0.117 0.000 0.951 86 N CB 1.146 39.684 38.487 0.086 0.000 1.101 86 N HN 0.425 nan 8.380 nan 0.000 0.488 87 I N 1.643 122.273 120.570 0.099 0.000 2.339 87 I HA 0.207 4.377 4.170 0.001 0.000 0.290 87 I C 0.731 176.887 176.117 0.065 0.000 0.994 87 I CA -0.644 60.703 61.300 0.079 0.000 1.191 87 I CB 1.080 39.124 38.000 0.072 0.000 1.343 87 I HN 0.374 nan 8.210 nan 0.000 0.458 88 Q N 5.960 125.791 119.800 0.052 0.000 2.352 88 Q HA 0.229 4.569 4.340 0.001 0.000 0.260 88 Q C -0.705 175.318 176.000 0.039 0.000 0.976 88 Q CA -0.019 55.809 55.803 0.041 0.000 0.881 88 Q CB 1.045 29.800 28.738 0.029 0.000 1.235 88 Q HN 0.412 nan 8.270 nan 0.000 0.419 89 K N 2.006 122.430 120.400 0.039 0.000 2.349 89 K HA 0.396 4.716 4.320 0.001 0.000 0.243 89 K C -0.848 175.769 176.600 0.029 0.000 1.058 89 K CA -0.902 55.407 56.287 0.038 0.000 0.871 89 K CB 1.054 33.583 32.500 0.047 0.000 1.337 89 K HN 0.630 nan 8.250 nan 0.000 0.469 90 K N 0.511 120.927 120.400 0.027 0.000 2.319 90 K HA 0.336 4.656 4.320 0.001 0.000 0.265 90 K C 0.244 176.855 176.600 0.018 0.000 1.000 90 K CA -0.338 55.960 56.287 0.019 0.000 0.943 90 K CB 0.143 32.654 32.500 0.018 0.000 0.950 90 K HN 0.606 nan 8.250 nan 0.000 0.485 91 A N 3.153 125.977 122.820 0.007 0.000 2.583 91 A HA 0.177 4.497 4.320 0.001 0.000 0.231 91 A C 0.341 177.929 177.584 0.007 0.000 1.065 91 A CA 0.274 52.310 52.037 -0.002 0.000 0.760 91 A CB -0.254 18.739 19.000 -0.012 0.000 1.001 91 A HN 0.892 nan 8.150 nan 0.000 0.509 92 M N 0.581 120.183 119.600 0.002 0.000 2.578 92 M HA 0.615 5.096 4.480 0.001 0.000 0.276 92 M C -0.280 176.006 176.300 -0.023 0.000 1.245 92 M CA -0.369 54.938 55.300 0.011 0.000 0.871 92 M CB 1.685 34.319 32.600 0.058 0.000 1.722 92 M HN 0.751 nan 8.290 nan 0.000 0.473 93 T N -0.710 113.831 114.554 -0.022 0.000 2.849 93 T HA 0.385 4.736 4.350 0.001 0.000 0.284 93 T C 1.099 175.754 174.700 -0.076 0.000 1.004 93 T CA -0.707 61.360 62.100 -0.056 0.000 1.021 93 T CB 1.287 70.134 68.868 -0.034 0.000 1.013 93 T HN 0.525 nan 8.240 nan 0.000 0.527 94 V N 1.323 121.144 119.914 -0.155 0.000 2.282 94 V HA -0.199 3.921 4.120 0.001 0.000 0.249 94 V C 3.028 179.124 176.094 0.004 0.000 1.057 94 V CA 2.332 64.534 62.300 -0.163 0.000 1.032 94 V CB -1.011 30.696 31.823 -0.194 0.000 0.645 94 V HN 0.945 nan 8.190 nan 0.000 0.447 95 R N 0.132 120.627 120.500 -0.010 0.000 2.096 95 R HA -0.238 4.103 4.340 0.001 0.000 0.240 95 R C 2.316 178.606 176.300 -0.017 0.000 1.139 95 R CA 2.325 58.415 56.100 -0.016 0.000 0.952 95 R CB -0.258 30.032 30.300 -0.017 0.000 0.854 95 R HN 0.731 nan 8.270 nan 0.000 0.436 96 E N -0.606 119.597 120.200 0.005 0.000 2.106 96 E HA -0.216 4.134 4.350 0.001 0.000 0.192 96 E C 1.907 178.519 176.600 0.021 0.000 0.984 96 E CA 1.138 57.542 56.400 0.007 0.000 0.806 96 E CB -0.372 29.339 29.700 0.017 0.000 0.750 96 E HN 0.363 nan 8.360 nan 0.000 0.458 97 F N 2.479 122.385 119.950 -0.074 0.000 2.102 97 F HA -0.133 4.394 4.527 0.000 0.000 0.298 97 F C 2.582 178.333 175.800 -0.081 0.000 1.105 97 F CA 1.439 59.413 58.000 -0.042 0.000 1.239 97 F CB 0.032 39.026 39.000 -0.010 0.000 0.991 97 F HN -0.214 nan 8.300 nan 0.000 0.474 98 R N 0.628 121.125 120.500 -0.005 0.000 2.105 98 R HA -0.173 4.167 4.340 0.001 0.000 0.239 98 R C 2.121 178.235 176.300 -0.311 0.000 1.135 98 R CA 1.399 57.222 56.100 -0.462 0.000 0.967 98 R CB -0.194 29.700 30.300 -0.677 0.000 0.861 98 R HN 0.187 nan 8.270 nan 0.000 0.442 99 K N 0.549 120.844 120.400 -0.174 0.000 2.103 99 K HA -0.065 4.255 4.320 0.001 0.000 0.204 99 K C 2.124 178.670 176.600 -0.090 0.000 1.052 99 K CA 1.059 57.279 56.287 -0.112 0.000 0.945 99 K CB -0.192 32.270 32.500 -0.065 0.000 0.722 99 K HN 0.319 nan 8.250 nan 0.000 0.443 100 I N 0.916 121.406 120.570 -0.132 0.000 2.179 100 I HA -0.250 3.920 4.170 0.001 0.000 0.242 100 I C 2.497 178.574 176.117 -0.066 0.000 1.088 100 I CA 1.152 62.396 61.300 -0.092 0.000 1.357 100 I CB -0.592 37.271 38.000 -0.230 0.000 1.051 100 I HN 0.015 nan 8.210 nan 0.000 0.409 101 A N 1.215 123.886 122.820 -0.248 0.000 1.883 101 A HA -0.207 4.114 4.320 0.001 0.000 0.217 101 A C 1.896 179.522 177.584 0.071 0.000 1.186 101 A CA 1.930 53.911 52.037 -0.093 0.000 0.624 101 A CB -0.660 18.313 19.000 -0.045 0.000 0.822 101 A HN 0.420 nan 8.150 nan 0.000 0.444 102 N N 0.228 118.924 118.700 -0.005 0.000 2.449 102 N HA 0.007 4.748 4.740 0.001 0.000 0.191 102 N C 0.641 176.179 175.510 0.048 0.000 1.161 102 N CA 0.759 53.829 53.050 0.033 0.000 0.863 102 N CB -0.169 38.302 38.487 -0.026 0.000 0.980 102 N HN 0.605 nan 8.380 nan 0.000 0.458 103 S N -0.445 115.297 115.700 0.070 0.000 2.669 103 S HA 0.198 4.669 4.470 0.001 0.000 0.270 103 S C 0.846 175.475 174.600 0.049 0.000 1.225 103 S CA -0.544 57.689 58.200 0.056 0.000 0.991 103 S CB 1.507 64.748 63.200 0.067 0.000 0.987 103 S HN -0.093 nan 8.310 nan 0.000 0.552 104 D N 0.611 121.017 120.400 0.009 0.000 2.178 104 D HA -0.066 4.574 4.640 0.001 0.000 0.201 104 D C 1.648 177.921 176.300 -0.044 0.000 0.980 104 D CA 1.120 55.113 54.000 -0.012 0.000 0.842 104 D CB -0.168 40.617 40.800 -0.024 0.000 0.948 104 D HN 0.682 nan 8.370 nan 0.000 0.472 105 K N -0.701 119.637 120.400 -0.104 0.000 2.097 105 K HA -0.114 4.206 4.320 0.001 0.000 0.205 105 K C 0.996 177.375 176.600 -0.368 0.000 1.050 105 K CA 1.008 57.110 56.287 -0.308 0.000 0.938 105 K CB 0.105 32.318 32.500 -0.479 0.000 0.718 105 K HN 0.239 nan 8.250 nan 0.000 0.442 106 Y N -0.573 119.772 120.300 0.075 0.000 2.527 106 Y HA 0.121 4.672 4.550 0.001 0.000 0.247 106 Y C 0.766 176.798 175.900 0.220 0.000 1.138 106 Y CA -1.052 57.126 58.100 0.130 0.000 1.228 106 Y CB 0.498 38.990 38.460 0.053 0.000 1.252 106 Y HN 0.147 nan 8.280 nan 0.000 0.531 107 C N 0.331 119.788 119.300 0.262 0.000 2.500 107 C HA 0.450 4.910 4.460 0.001 0.000 0.367 107 C C 1.033 176.071 174.990 0.079 0.000 1.283 107 C CA -0.711 58.433 59.018 0.210 0.000 2.456 107 C CB 0.258 28.069 27.740 0.119 0.000 2.457 107 C HN 0.292 nan 8.230 nan 0.000 0.632 108 T N 4.402 118.960 114.554 0.008 0.000 2.866 108 T HA 0.242 4.593 4.350 0.001 0.000 0.293 108 T C -1.885 172.594 174.700 -0.368 0.000 1.005 108 T CA 0.254 62.140 62.100 -0.356 0.000 1.162 108 T CB -0.400 68.426 68.868 -0.070 0.000 0.968 108 T HN 0.742 nan 8.240 nan 0.000 0.530 109 P HA 0.201 nan 4.420 nan 0.000 0.271 109 P C 0.285 177.515 177.300 -0.117 0.000 1.244 109 P CA -0.541 62.390 63.100 -0.282 0.000 0.793 109 P CB 0.617 32.140 31.700 -0.295 0.000 0.984 110 R N 0.508 120.977 120.500 -0.052 0.000 2.679 110 R HA 0.476 4.816 4.340 0.001 0.000 0.269 110 R C -0.431 175.914 176.300 0.075 0.000 1.076 110 R CA 0.108 56.193 56.100 -0.025 0.000 1.160 110 R CB 0.120 30.393 30.300 -0.044 0.000 1.054 110 R HN 0.685 nan 8.270 nan 0.000 0.507 111 Y N -3.079 117.178 120.300 -0.072 0.000 2.786 111 Y HA 0.158 4.708 4.550 0.000 0.000 0.365 111 Y C -0.845 175.046 175.900 -0.015 0.000 1.171 111 Y CA -0.929 57.138 58.100 -0.055 0.000 1.214 111 Y CB 0.383 38.788 38.460 -0.091 0.000 1.411 111 Y HN 0.471 nan 8.280 nan 0.000 0.485 112 S N 0.436 116.212 115.700 0.128 0.000 2.432 112 S HA 0.193 4.663 4.470 0.001 0.000 0.203 112 S C -0.313 174.437 174.600 0.249 0.000 0.987 112 S CA 0.377 58.612 58.200 0.058 0.000 0.908 112 S CB -0.066 63.172 63.200 0.064 0.000 0.883 112 S HN 0.665 nan 8.310 nan 0.000 0.577 113 E N 1.025 121.408 120.200 0.305 0.000 2.242 113 E HA 0.290 4.640 4.350 0.001 0.000 0.275 113 E C 0.372 177.178 176.600 0.343 0.000 1.002 113 E CA -0.539 56.047 56.400 0.309 0.000 0.841 113 E CB 0.889 30.712 29.700 0.205 0.000 1.109 113 E HN 0.272 nan 8.360 nan 0.000 0.394 114 F N 2.665 122.749 119.950 0.223 0.000 2.111 114 F HA -0.324 4.203 4.527 0.000 0.000 0.300 114 F C 1.647 177.495 175.800 0.079 0.000 1.088 114 F CA 2.162 60.231 58.000 0.115 0.000 1.243 114 F CB 0.239 39.335 39.000 0.160 0.000 0.996 114 F HN 0.455 nan 8.300 nan 0.000 0.483 115 E N 0.314 120.473 120.200 -0.068 0.000 2.160 115 E HA -0.252 4.098 4.350 0.001 0.000 0.195 115 E C 2.080 178.578 176.600 -0.169 0.000 0.991 115 E CA 1.477 57.774 56.400 -0.171 0.000 0.810 115 E CB -0.384 29.351 29.700 0.058 0.000 0.742 115 E HN 0.732 nan 8.360 nan 0.000 0.466 116 E N 0.041 120.189 120.200 -0.087 0.000 2.047 116 E HA -0.180 4.171 4.350 0.001 0.000 0.191 116 E C 1.926 178.431 176.600 -0.159 0.000 0.987 116 E CA 0.696 57.068 56.400 -0.047 0.000 0.799 116 E CB -0.067 29.669 29.700 0.060 0.000 0.752 116 E HN 0.205 nan 8.360 nan 0.000 0.449 117 L N 1.841 122.838 121.223 -0.377 0.000 2.083 117 L HA -0.149 4.192 4.340 0.001 0.000 0.209 117 L C 2.255 178.946 176.870 -0.298 0.000 1.083 117 L CA 2.127 56.640 54.840 -0.545 0.000 0.752 117 L CB -0.559 40.816 42.059 -1.140 0.000 0.899 117 L HN 0.260 nan 8.230 nan 0.000 0.433 118 E N -0.712 119.231 120.200 -0.428 0.000 2.110 118 E HA -0.254 4.096 4.350 0.001 0.000 0.193 118 E C 2.307 178.953 176.600 0.076 0.000 0.988 118 E CA 1.026 57.308 56.400 -0.197 0.000 0.804 118 E CB -0.077 29.350 29.700 -0.455 0.000 0.745 118 E HN 0.475 nan 8.360 nan 0.000 0.458 119 R N 0.237 120.752 120.500 0.025 0.000 2.096 119 R HA -0.080 4.260 4.340 0.001 0.000 0.235 119 R C 2.438 178.800 176.300 0.104 0.000 1.127 119 R CA 1.319 57.488 56.100 0.116 0.000 0.968 119 R CB -0.030 30.310 30.300 0.065 0.000 0.861 119 R HN 0.111 nan 8.270 nan 0.000 0.440 120 K N -0.424 120.007 120.400 0.052 0.000 2.057 120 K HA -0.190 4.131 4.320 0.001 0.000 0.206 120 K C 1.957 178.619 176.600 0.104 0.000 1.050 120 K CA 1.333 57.673 56.287 0.088 0.000 0.935 120 K CB -0.251 32.283 32.500 0.057 0.000 0.715 120 K HN 0.170 nan 8.250 nan 0.000 0.439 121 Y N 0.067 120.301 120.300 -0.111 0.000 2.128 121 Y HA -0.290 4.260 4.550 0.001 0.000 0.284 121 Y C 1.696 177.226 175.900 -0.615 0.000 1.154 121 Y CA 1.728 59.493 58.100 -0.558 0.000 1.149 121 Y CB -0.409 37.273 38.460 -1.298 0.000 0.976 121 Y HN 0.095 nan 8.280 nan 0.000 0.505 122 W N 0.812 121.934 121.300 -0.297 0.000 2.436 122 W HA -0.029 4.632 4.660 0.001 0.000 0.284 122 W C 2.585 178.933 176.519 -0.285 0.000 1.225 122 W CA 1.226 58.367 57.345 -0.340 0.000 1.271 122 W CB -0.211 29.211 29.460 -0.062 0.000 1.114 122 W HN -0.083 nan 8.180 nan 0.000 0.559 123 K N 0.260 120.674 120.400 0.024 0.000 2.211 123 K HA -0.127 4.193 4.320 0.001 0.000 0.203 123 K C 0.866 177.398 176.600 -0.113 0.000 1.050 123 K CA 1.154 57.451 56.287 0.017 0.000 0.945 123 K CB -0.113 32.440 32.500 0.088 0.000 0.732 123 K HN 0.080 nan 8.250 nan 0.000 0.451 124 N N 0.799 119.354 118.700 -0.243 0.000 2.177 124 N HA 0.024 4.765 4.740 0.001 0.000 0.218 124 N C 1.179 176.316 175.510 -0.621 0.000 1.182 124 N CA 0.048 52.925 53.050 -0.288 0.000 0.882 124 N CB 0.604 39.136 38.487 0.074 0.000 1.052 124 N HN 0.274 nan 8.380 nan 0.000 0.519 125 L N -0.651 120.054 121.223 -0.862 0.000 2.551 125 L HA 0.146 4.486 4.340 0.001 0.000 0.228 125 L C 1.578 178.013 176.870 -0.724 0.000 1.153 125 L CA 1.192 55.461 54.840 -0.951 0.000 0.851 125 L CB -0.691 40.517 42.059 -1.417 0.000 0.959 125 L HN -0.061 nan 8.230 nan 0.000 0.451 126 T N -3.199 110.886 114.554 -0.783 0.000 3.107 126 T HA 0.252 4.602 4.350 0.001 0.000 0.249 126 T C 0.325 174.799 174.700 -0.376 0.000 1.096 126 T CA -0.407 61.377 62.100 -0.526 0.000 1.012 126 T CB -0.569 68.056 68.868 -0.404 0.000 0.977 126 T HN 0.287 nan 8.240 nan 0.000 0.527 127 F N 1.299 121.180 119.950 -0.115 0.000 2.425 127 F HA 0.481 5.008 4.527 0.001 0.000 0.331 127 F C 0.891 176.660 175.800 -0.052 0.000 1.085 127 F CA -1.302 56.662 58.000 -0.060 0.000 1.028 127 F CB 0.793 39.767 39.000 -0.043 0.000 1.177 127 F HN 0.005 nan 8.300 nan 0.000 0.487 128 N N 1.194 120.011 118.700 0.195 0.000 2.681 128 N HA -0.129 4.611 4.740 0.001 0.000 0.259 128 N C -2.723 172.869 175.510 0.135 0.000 1.066 128 N CA -0.294 52.836 53.050 0.134 0.000 0.717 128 N CB -0.515 38.048 38.487 0.127 0.000 0.885 128 N HN 0.139 nan 8.380 nan 0.000 0.547 129 P HA 0.103 nan 4.420 nan 0.000 0.263 129 P C -2.447 174.926 177.300 0.123 0.000 1.195 129 P CA -0.543 62.598 63.100 0.068 0.000 0.762 129 P CB 0.655 32.392 31.700 0.062 0.000 0.799 130 P HA 0.402 nan 4.420 nan 0.000 0.293 130 P C -0.314 176.940 177.300 -0.076 0.000 1.304 130 P CA -0.481 62.595 63.100 -0.040 0.000 0.767 130 P CB 1.208 32.858 31.700 -0.084 0.000 1.247 131 I N -0.424 120.063 120.570 -0.138 0.000 2.509 131 I HA 0.311 4.481 4.170 0.001 0.000 0.293 131 I C -0.787 175.536 176.117 0.343 0.000 1.020 131 I CA -0.868 60.464 61.300 0.053 0.000 1.088 131 I CB 1.739 39.709 38.000 -0.050 0.000 1.267 131 I HN 0.250 nan 8.210 nan 0.000 0.430 132 Y N 3.848 124.295 120.300 0.245 0.000 2.331 132 Y HA 0.561 5.111 4.550 0.001 0.000 0.334 132 Y C 0.301 176.297 175.900 0.159 0.000 0.960 132 Y CA -1.982 56.276 58.100 0.263 0.000 1.130 132 Y CB 2.035 40.589 38.460 0.156 0.000 1.164 132 Y HN 0.560 nan 8.280 nan 0.000 0.458 133 G N 4.801 113.642 108.800 0.068 0.000 3.064 133 G HA2 0.508 4.469 3.960 0.001 0.000 0.286 133 G HA3 0.508 4.469 3.960 0.001 0.000 0.286 133 G C -0.256 174.420 174.900 -0.373 0.000 0.834 133 G CA 0.048 45.004 45.100 -0.239 0.000 1.856 133 G HN 0.786 nan 8.290 nan 0.000 0.559 134 A N 1.703 124.224 122.820 -0.500 0.000 2.279 134 A HA 0.617 4.938 4.320 0.001 0.000 0.303 134 A C 0.643 177.739 177.584 -0.814 0.000 1.108 134 A CA -0.368 51.212 52.037 -0.761 0.000 0.830 134 A CB 0.416 19.087 19.000 -0.549 0.000 1.106 134 A HN 0.531 nan 8.150 nan 0.000 0.493 135 D N -0.841 118.766 120.400 -1.321 0.000 2.723 135 D HA -0.122 4.518 4.640 0.001 0.000 0.236 135 D C -0.440 175.105 176.300 -1.259 0.000 1.138 135 D CA 1.135 54.222 54.000 -1.522 0.000 0.676 135 D CB -1.669 38.644 40.800 -0.812 0.000 1.069 135 D HN 0.301 nan 8.370 nan 0.000 0.430 136 V N 1.378 120.737 119.914 -0.926 0.000 2.385 136 V HA 0.111 4.232 4.120 0.001 0.000 0.269 136 V C 0.953 176.831 176.094 -0.360 0.000 1.043 136 V CA -0.833 61.181 62.300 -0.476 0.000 0.906 136 V CB 1.056 32.763 31.823 -0.193 0.000 0.995 136 V HN 0.195 nan 8.190 nan 0.000 0.467 137 N N 4.274 122.849 118.700 -0.208 0.000 2.412 137 N HA 0.387 5.128 4.740 0.001 0.000 0.258 137 N C 0.378 175.900 175.510 0.021 0.000 1.236 137 N CA 0.778 53.837 53.050 0.014 0.000 0.882 137 N CB 1.195 39.715 38.487 0.055 0.000 1.066 137 N HN 0.978 nan 8.380 nan 0.000 0.465 138 G N -0.087 108.754 108.800 0.069 0.000 2.350 138 G HA2 0.138 4.098 3.960 0.001 0.000 0.305 138 G HA3 0.138 4.098 3.960 0.001 0.000 0.305 138 G C -1.440 173.519 174.900 0.097 0.000 1.479 138 G CA -0.764 44.376 45.100 0.067 0.000 0.949 138 G HN 0.505 nan 8.290 nan 0.000 0.651 139 T N -0.533 114.085 114.554 0.108 0.000 2.907 139 T HA 0.630 4.980 4.350 0.001 0.000 0.292 139 T C 0.643 175.443 174.700 0.168 0.000 1.043 139 T CA -0.675 61.530 62.100 0.176 0.000 1.003 139 T CB 1.391 70.350 68.868 0.152 0.000 1.084 139 T HN 0.595 nan 8.240 nan 0.000 0.483 140 L N 2.827 124.172 121.223 0.203 0.000 2.700 140 L HA 0.350 4.690 4.340 0.001 0.000 0.234 140 L C -0.456 176.467 176.870 0.088 0.000 1.156 140 L CA -0.304 54.555 54.840 0.032 0.000 0.946 140 L CB -0.033 41.844 42.059 -0.304 0.000 1.216 140 L HN 0.619 nan 8.230 nan 0.000 0.493 141 Y N 0.966 121.307 120.300 0.068 0.000 2.319 141 Y HA 0.129 4.680 4.550 0.000 0.000 0.328 141 Y C 0.879 176.766 175.900 -0.021 0.000 1.133 141 Y CA -0.576 57.550 58.100 0.043 0.000 1.265 141 Y CB 0.463 38.967 38.460 0.072 0.000 1.218 141 Y HN 0.023 nan 8.280 nan 0.000 0.508 142 E N 1.702 121.944 120.200 0.069 0.000 2.398 142 E HA 0.009 4.359 4.350 0.001 0.000 0.263 142 E C 0.524 177.148 176.600 0.040 0.000 1.046 142 E CA 0.050 56.467 56.400 0.027 0.000 0.908 142 E CB 0.661 30.363 29.700 0.004 0.000 0.963 142 E HN 0.554 nan 8.360 nan 0.000 0.431 143 K N 1.503 121.855 120.400 -0.080 0.000 2.280 143 K HA -0.119 4.202 4.320 0.001 0.000 0.202 143 K C 0.780 177.227 176.600 -0.254 0.000 1.047 143 K CA 0.888 57.050 56.287 -0.209 0.000 0.942 143 K CB 0.053 32.333 32.500 -0.367 0.000 0.739 143 K HN 0.485 nan 8.250 nan 0.000 0.457 144 H N -0.291 118.802 119.070 0.038 0.000 2.519 144 H HA 0.149 4.705 4.556 0.001 0.000 0.289 144 H C -0.437 174.930 175.328 0.064 0.000 1.040 144 H CA -0.081 55.989 56.048 0.038 0.000 1.165 144 H CB 0.163 29.937 29.762 0.020 0.000 1.462 144 H HN -0.126 nan 8.280 nan 0.000 0.555 145 V N 2.354 122.372 119.914 0.174 0.000 2.385 145 V HA 0.006 4.127 4.120 0.001 0.000 0.269 145 V C 0.694 176.925 176.094 0.228 0.000 1.043 145 V CA -0.107 62.328 62.300 0.224 0.000 0.906 145 V CB 1.692 33.689 31.823 0.290 0.000 0.995 145 V HN 0.267 nan 8.190 nan 0.000 0.467 146 D N 2.600 123.132 120.400 0.220 0.000 2.367 146 D HA 0.073 4.714 4.640 0.001 0.000 0.207 146 D C 0.391 176.762 176.300 0.117 0.000 1.034 146 D CA 0.321 54.399 54.000 0.131 0.000 0.861 146 D CB 0.632 41.489 40.800 0.095 0.000 0.943 146 D HN 0.603 nan 8.370 nan 0.000 0.515 147 E N -0.039 120.313 120.200 0.252 0.000 2.146 147 E HA 0.202 4.552 4.350 0.001 0.000 0.282 147 E C -0.516 176.169 176.600 0.143 0.000 0.989 147 E CA -0.545 55.908 56.400 0.089 0.000 0.799 147 E CB 0.344 30.029 29.700 -0.025 0.000 1.088 147 E HN -0.023 nan 8.360 nan 0.000 0.397 148 W N 1.430 122.423 121.300 -0.513 0.000 4.949 148 W HA -0.247 4.414 4.660 0.000 0.000 0.380 148 W C -0.083 176.258 176.519 -0.296 0.000 1.446 148 W CA 0.120 57.109 57.345 -0.593 0.000 0.869 148 W CB -1.658 27.287 29.460 -0.858 0.000 2.591 148 W HN 0.454 nan 8.180 nan 0.000 1.398 149 N N 1.633 120.179 118.700 -0.257 0.000 2.401 149 N HA 0.199 4.939 4.740 0.001 0.000 0.255 149 N C 1.162 176.297 175.510 -0.624 0.000 1.110 149 N CA 0.039 52.762 53.050 -0.545 0.000 0.949 149 N CB 0.325 38.610 38.487 -0.337 0.000 1.110 149 N HN 0.246 nan 8.380 nan 0.000 0.490 150 I N 2.024 122.156 120.570 -0.731 0.000 2.567 150 I HA -0.166 4.004 4.170 0.001 0.000 0.257 150 I C 1.964 177.896 176.117 -0.308 0.000 1.184 150 I CA 0.951 62.026 61.300 -0.376 0.000 1.451 150 I CB 0.049 37.998 38.000 -0.085 0.000 1.089 150 I HN 0.580 nan 8.210 nan 0.000 0.441 151 G N 1.088 109.684 108.800 -0.340 0.000 2.712 151 G HA2 -0.069 3.892 3.960 0.001 0.000 0.212 151 G HA3 -0.069 3.892 3.960 0.001 0.000 0.212 151 G C 0.847 175.631 174.900 -0.194 0.000 1.142 151 G CA -0.119 44.859 45.100 -0.202 0.000 0.789 151 G HN 0.523 nan 8.290 nan 0.000 0.535 152 R N -0.597 119.750 120.500 -0.256 0.000 2.857 152 R HA 0.321 4.662 4.340 0.001 0.000 0.216 152 R C -0.070 176.059 176.300 -0.284 0.000 1.555 152 R CA -0.401 55.569 56.100 -0.217 0.000 1.408 152 R CB -0.783 29.422 30.300 -0.158 0.000 1.553 152 R HN 0.081 nan 8.270 nan 0.000 0.708 153 L N 0.655 121.658 121.223 -0.367 0.000 2.509 153 L HA 0.230 4.570 4.340 0.001 0.000 0.222 153 L C 0.377 177.052 176.870 -0.324 0.000 1.123 153 L CA -0.195 54.328 54.840 -0.529 0.000 0.856 153 L CB -0.157 41.395 42.059 -0.844 0.000 0.985 153 L HN 0.446 nan 8.230 nan 0.000 0.456 154 R N 1.467 121.847 120.500 -0.200 0.000 2.788 154 R HA -0.162 4.178 4.340 0.001 0.000 0.258 154 R C 0.102 176.358 176.300 -0.074 0.000 0.895 154 R CA 0.732 56.767 56.100 -0.108 0.000 0.702 154 R CB -1.632 28.618 30.300 -0.083 0.000 1.661 154 R HN 0.446 nan 8.270 nan 0.000 0.520 155 T N -1.930 112.595 114.554 -0.049 0.000 2.949 155 T HA 0.547 4.897 4.350 0.001 0.000 0.287 155 T C 1.490 176.222 174.700 0.052 0.000 1.034 155 T CA -0.755 61.347 62.100 0.004 0.000 1.018 155 T CB 1.273 70.163 68.868 0.038 0.000 1.135 155 T HN 0.445 nan 8.240 nan 0.000 0.532 156 I N -0.303 120.325 120.570 0.096 0.000 3.454 156 I HA 0.102 4.272 4.170 0.001 0.000 0.297 156 I C 1.320 177.651 176.117 0.357 0.000 1.298 156 I CA 0.618 62.058 61.300 0.234 0.000 1.297 156 I CB -0.549 37.610 38.000 0.266 0.000 1.017 156 I HN 0.443 nan 8.210 nan 0.000 0.528 157 L N 1.546 122.874 121.223 0.176 0.000 2.162 157 L HA -0.003 4.337 4.340 0.001 0.000 0.205 157 L C 1.859 178.830 176.870 0.168 0.000 1.086 157 L CA 1.603 56.545 54.840 0.169 0.000 0.778 157 L CB -0.739 41.275 42.059 -0.076 0.000 0.928 157 L HN 0.136 nan 8.230 nan 0.000 0.446 158 D N 0.257 120.704 120.400 0.078 0.000 2.218 158 D HA -0.291 4.349 4.640 0.001 0.000 0.194 158 D C 2.179 178.504 176.300 0.041 0.000 1.007 158 D CA 1.534 55.558 54.000 0.040 0.000 0.879 158 D CB -0.396 40.410 40.800 0.010 0.000 0.918 158 D HN 0.354 nan 8.370 nan 0.000 0.449 159 L N 0.433 121.688 121.223 0.052 0.000 2.556 159 L HA -0.154 4.186 4.340 0.001 0.000 0.230 159 L C 2.091 178.914 176.870 -0.079 0.000 1.163 159 L CA 0.319 55.118 54.840 -0.067 0.000 0.819 159 L CB -0.141 41.778 42.059 -0.234 0.000 0.939 159 L HN 0.009 nan 8.230 nan 0.000 0.452 160 V N -0.077 119.866 119.914 0.047 0.000 2.878 160 V HA -0.158 3.962 4.120 0.001 0.000 0.250 160 V C 2.116 178.234 176.094 0.039 0.000 1.075 160 V CA 1.561 63.909 62.300 0.080 0.000 1.096 160 V CB 0.191 32.111 31.823 0.162 0.000 0.724 160 V HN 0.632 nan 8.190 nan 0.000 0.467 161 E N -0.402 119.810 120.200 0.020 0.000 2.110 161 E HA 0.004 4.354 4.350 0.001 0.000 0.194 161 E C 1.889 178.485 176.600 -0.006 0.000 0.944 161 E CA -0.103 56.302 56.400 0.008 0.000 0.899 161 E CB -0.458 29.244 29.700 0.003 0.000 0.907 161 E HN 0.278 nan 8.360 nan 0.000 0.473 162 K N 0.465 120.858 120.400 -0.013 0.000 2.248 162 K HA -0.224 4.096 4.320 0.001 0.000 0.208 162 K C 1.059 177.641 176.600 -0.029 0.000 1.044 162 K CA 1.748 58.022 56.287 -0.021 0.000 0.933 162 K CB -0.291 32.195 32.500 -0.024 0.000 0.723 162 K HN 0.211 nan 8.250 nan 0.000 0.475 163 E N -0.894 119.285 120.200 -0.035 0.000 2.583 163 E HA 0.148 4.498 4.350 0.001 0.000 0.213 163 E C 0.341 176.926 176.600 -0.024 0.000 0.989 163 E CA 0.108 56.482 56.400 -0.043 0.000 0.991 163 E CB 1.363 31.017 29.700 -0.077 0.000 1.040 163 E HN 0.098 nan 8.360 nan 0.000 0.481 164 S N -1.569 114.126 115.700 -0.007 0.000 2.661 164 S HA 0.314 4.784 4.470 0.001 0.000 0.275 164 S C 1.367 175.975 174.600 0.013 0.000 1.075 164 S CA 0.189 58.395 58.200 0.009 0.000 1.251 164 S CB 1.435 64.650 63.200 0.026 0.000 1.167 164 S HN 0.312 nan 8.310 nan 0.000 0.648 165 G N 2.337 111.141 108.800 0.007 0.000 2.458 165 G HA2 -0.296 3.665 3.960 0.001 0.000 0.237 165 G HA3 -0.296 3.665 3.960 0.001 0.000 0.237 165 G C 0.141 175.049 174.900 0.013 0.000 1.113 165 G CA 0.301 45.406 45.100 0.008 0.000 0.655 165 G HN 0.511 nan 8.290 nan 0.000 0.513 166 I N 2.479 123.062 120.570 0.022 0.000 2.752 166 I HA 0.275 4.445 4.170 0.001 0.000 0.286 166 I C 0.855 176.985 176.117 0.023 0.000 1.180 166 I CA 0.683 61.999 61.300 0.027 0.000 1.404 166 I CB 0.764 38.788 38.000 0.040 0.000 1.389 166 I HN 0.081 nan 8.210 nan 0.000 0.549 167 T N 7.866 122.431 114.554 0.017 0.000 2.767 167 T HA 0.550 4.900 4.350 0.001 0.000 0.288 167 T C -0.025 174.680 174.700 0.009 0.000 0.963 167 T CA -0.408 61.697 62.100 0.009 0.000 1.019 167 T CB 0.307 69.178 68.868 0.006 0.000 0.923 167 T HN 0.295 nan 8.240 nan 0.000 0.468 168 I N 4.619 125.186 120.570 -0.004 0.000 2.371 168 I HA 0.233 4.403 4.170 0.001 0.000 0.282 168 I C 0.602 176.688 176.117 -0.053 0.000 1.031 168 I CA -0.674 60.618 61.300 -0.013 0.000 1.180 168 I CB 1.061 39.055 38.000 -0.010 0.000 1.336 168 I HN 0.557 nan 8.210 nan 0.000 0.467 169 E N 4.961 125.143 120.200 -0.030 0.000 2.558 169 E HA 0.021 4.371 4.350 0.001 0.000 0.255 169 E C 1.193 177.613 176.600 -0.300 0.000 0.968 169 E CA 0.916 57.292 56.400 -0.039 0.000 0.939 169 E CB 0.459 30.221 29.700 0.104 0.000 0.921 169 E HN 0.973 nan 8.360 nan 0.000 0.477 170 G N 1.921 110.396 108.800 -0.542 0.000 2.267 170 G HA2 -0.324 3.636 3.960 0.001 0.000 0.257 170 G HA3 -0.324 3.636 3.960 0.001 0.000 0.257 170 G C 0.823 175.425 174.900 -0.496 0.000 0.998 170 G CA 0.359 44.759 45.100 -1.167 0.000 0.620 170 G HN 0.440 nan 8.290 nan 0.000 0.529 171 V N 1.679 121.419 119.914 -0.290 0.000 2.635 171 V HA 0.104 4.224 4.120 0.001 0.000 0.233 171 V C 2.015 178.031 176.094 -0.131 0.000 1.097 171 V CA 1.854 64.050 62.300 -0.174 0.000 1.134 171 V CB -0.146 31.605 31.823 -0.120 0.000 0.841 171 V HN 0.617 nan 8.190 nan 0.000 0.496 172 N N 1.236 119.876 118.700 -0.100 0.000 2.314 172 N HA 0.018 4.758 4.740 0.001 0.000 0.200 172 N C 0.211 175.674 175.510 -0.078 0.000 1.135 172 N CA 0.490 53.492 53.050 -0.080 0.000 0.835 172 N CB -0.239 38.218 38.487 -0.049 0.000 0.989 172 N HN 0.626 nan 8.380 nan 0.000 0.478 173 T N -3.041 111.456 114.554 -0.095 0.000 2.916 173 T HA 0.578 4.929 4.350 0.001 0.000 0.292 173 T C -3.299 171.364 174.700 -0.062 0.000 1.055 173 T CA -2.028 60.035 62.100 -0.061 0.000 1.009 173 T CB 2.832 71.688 68.868 -0.019 0.000 1.118 173 T HN -0.169 nan 8.240 nan 0.000 0.497 174 P HA 0.402 nan 4.420 nan 0.000 0.281 174 P C -1.509 175.926 177.300 0.224 0.000 1.249 174 P CA -0.438 62.707 63.100 0.075 0.000 0.810 174 P CB 0.381 32.125 31.700 0.074 0.000 1.008 175 Y N 0.441 120.756 120.300 0.024 0.000 2.499 175 Y HA 0.482 5.032 4.550 0.001 0.000 0.347 175 Y C 0.130 175.967 175.900 -0.105 0.000 0.987 175 Y CA -1.262 56.791 58.100 -0.078 0.000 1.044 175 Y CB 1.659 40.076 38.460 -0.071 0.000 1.245 175 Y HN 0.163 nan 8.280 nan 0.000 0.461 176 L N 3.187 124.270 121.223 -0.233 0.000 2.331 176 L HA 0.507 4.847 4.340 0.001 0.000 0.275 176 L C -1.491 174.926 176.870 -0.754 0.000 1.022 176 L CA -0.935 53.686 54.840 -0.364 0.000 0.812 176 L CB 1.617 43.446 42.059 -0.384 0.000 1.257 176 L HN 0.505 nan 8.230 nan 0.000 0.435 177 Y N 1.511 121.481 120.300 -0.549 0.000 2.349 177 Y HA 0.377 4.928 4.550 0.001 0.000 0.324 177 Y C -0.749 174.782 175.900 -0.615 0.000 1.005 177 Y CA -0.455 57.328 58.100 -0.528 0.000 1.240 177 Y CB 1.129 39.375 38.460 -0.357 0.000 1.117 177 Y HN 0.273 nan 8.280 nan 0.000 0.463 178 F N 2.394 122.207 119.950 -0.228 0.000 2.405 178 F HA 0.502 5.030 4.527 0.001 0.000 0.358 178 F C 1.073 176.924 175.800 0.085 0.000 1.151 178 F CA -0.566 57.283 58.000 -0.250 0.000 1.161 178 F CB 0.634 39.276 39.000 -0.596 0.000 1.245 178 F HN 0.547 nan 8.300 nan 0.000 0.545 179 G N 3.976 112.997 108.800 0.369 0.000 2.477 179 G HA2 0.707 4.667 3.960 0.001 0.000 0.304 179 G HA3 0.707 4.667 3.960 0.001 0.000 0.304 179 G C -0.672 174.564 174.900 0.560 0.000 1.175 179 G CA -0.846 44.533 45.100 0.464 0.000 0.907 179 G HN 0.621 nan 8.290 nan 0.000 0.509 180 M N -0.412 119.431 119.600 0.405 0.000 2.779 180 M HA 0.502 4.982 4.480 0.001 0.000 0.277 180 M C -0.496 175.968 176.300 0.274 0.000 1.284 180 M CA -1.202 54.315 55.300 0.361 0.000 0.801 180 M CB 2.162 34.889 32.600 0.210 0.000 1.712 180 M HN 0.643 nan 8.290 nan 0.000 0.453 181 W N 2.947 124.352 121.300 0.175 0.000 2.385 181 W HA 0.038 4.699 4.660 0.000 0.000 0.336 181 W C 0.297 176.884 176.519 0.113 0.000 1.351 181 W CA 1.007 58.448 57.345 0.160 0.000 1.295 181 W CB 0.470 30.024 29.460 0.157 0.000 1.239 181 W HN 1.037 nan 8.180 nan 0.000 0.565 182 K N 2.733 122.677 120.400 -0.760 0.000 3.512 182 K HA -0.215 4.106 4.320 0.001 0.000 0.309 182 K C 0.070 176.401 176.600 -0.449 0.000 1.350 182 K CA 1.408 57.075 56.287 -1.032 0.000 0.960 182 K CB -1.714 29.790 32.500 -1.659 0.000 1.290 182 K HN 0.623 nan 8.250 nan 0.000 0.454 183 T N -0.658 113.699 114.554 -0.329 0.000 2.919 183 T HA 0.435 4.786 4.350 0.001 0.000 0.302 183 T C 0.224 174.705 174.700 -0.365 0.000 1.031 183 T CA -0.331 61.531 62.100 -0.397 0.000 1.127 183 T CB 1.688 70.141 68.868 -0.692 0.000 0.952 183 T HN 0.189 nan 8.240 nan 0.000 0.540 184 S N 1.590 117.128 115.700 -0.269 0.000 2.537 184 S HA 0.700 5.170 4.470 0.001 0.000 0.301 184 S C -0.534 174.067 174.600 0.001 0.000 1.092 184 S CA -0.965 57.137 58.200 -0.163 0.000 1.048 184 S CB 0.539 63.664 63.200 -0.126 0.000 1.053 184 S HN 0.737 nan 8.310 nan 0.000 0.501 185 F N 0.526 120.385 119.950 -0.152 0.000 2.444 185 F HA 0.889 5.416 4.527 0.001 0.000 0.342 185 F C 0.159 175.906 175.800 -0.088 0.000 1.121 185 F CA -1.321 56.624 58.000 -0.092 0.000 0.997 185 F CB 0.423 39.350 39.000 -0.121 0.000 1.130 185 F HN 0.591 nan 8.300 nan 0.000 0.454 186 A N 3.155 126.012 122.820 0.060 0.000 2.327 186 A HA 0.288 4.608 4.320 0.001 0.000 0.255 186 A C -0.922 176.743 177.584 0.135 0.000 1.099 186 A CA -0.650 51.409 52.037 0.037 0.000 0.801 186 A CB 0.235 19.282 19.000 0.078 0.000 1.062 186 A HN 0.905 nan 8.150 nan 0.000 0.496 187 W N 2.127 123.516 121.300 0.148 0.000 2.489 187 W HA 0.370 5.030 4.660 0.001 0.000 0.327 187 W C 0.807 177.465 176.519 0.232 0.000 1.436 187 W CA 1.308 58.744 57.345 0.151 0.000 1.315 187 W CB 0.248 29.735 29.460 0.045 0.000 1.373 187 W HN 0.767 nan 8.180 nan 0.000 0.557 188 H N 0.639 119.873 119.070 0.273 0.000 3.042 188 H HA 0.468 5.025 4.556 0.001 0.000 0.346 188 H C -0.708 174.511 175.328 -0.182 0.000 1.294 188 H CA -0.962 55.152 56.048 0.109 0.000 1.141 188 H CB 0.816 30.575 29.762 -0.005 0.000 1.872 188 H HN 0.225 nan 8.280 nan 0.000 0.541 189 T N -0.524 113.813 114.554 -0.363 0.000 2.944 189 T HA 0.306 4.656 4.350 0.001 0.000 0.284 189 T C 0.143 174.849 174.700 0.011 0.000 1.010 189 T CA -0.941 60.943 62.100 -0.361 0.000 1.025 189 T CB 1.781 70.358 68.868 -0.485 0.000 1.079 189 T HN 0.498 nan 8.240 nan 0.000 0.516 190 E N 1.477 121.722 120.200 0.075 0.000 2.422 190 E HA 0.098 4.448 4.350 0.001 0.000 0.260 190 E C 0.086 176.749 176.600 0.106 0.000 1.108 190 E CA -0.145 56.335 56.400 0.133 0.000 0.943 190 E CB 0.259 29.978 29.700 0.030 0.000 0.961 190 E HN 0.611 nan 8.360 nan 0.000 0.443 191 D N 2.078 122.538 120.400 0.099 0.000 2.478 191 D HA -0.095 4.545 4.640 0.001 0.000 0.234 191 D C 1.090 177.462 176.300 0.120 0.000 1.154 191 D CA 0.468 54.528 54.000 0.099 0.000 0.874 191 D CB 0.379 41.223 40.800 0.073 0.000 1.198 191 D HN 0.277 nan 8.370 nan 0.000 0.455 192 M N 0.957 120.665 119.600 0.180 0.000 2.763 192 M HA -0.269 4.212 4.480 0.001 0.000 0.178 192 M C -0.283 176.272 176.300 0.424 0.000 0.620 192 M CA 0.809 56.288 55.300 0.298 0.000 0.594 192 M CB -1.922 30.901 32.600 0.373 0.000 2.167 192 M HN 0.501 nan 8.290 nan 0.000 0.512 193 D N -0.324 120.237 120.400 0.267 0.000 2.708 193 D HA -0.187 4.454 4.640 0.001 0.000 0.236 193 D C 0.288 176.713 176.300 0.210 0.000 1.146 193 D CA 0.777 54.921 54.000 0.241 0.000 0.662 193 D CB -1.305 39.694 40.800 0.332 0.000 1.059 193 D HN 0.511 nan 8.370 nan 0.000 0.428 194 L N -0.621 120.599 121.223 -0.005 0.000 2.475 194 L HA 0.146 4.487 4.340 0.001 0.000 0.250 194 L C 1.157 177.810 176.870 -0.362 0.000 1.224 194 L CA -0.281 54.311 54.840 -0.414 0.000 0.821 194 L CB 0.189 41.919 42.059 -0.550 0.000 1.141 194 L HN -0.050 nan 8.230 nan 0.000 0.494 195 Y N -0.632 119.198 120.300 -0.784 0.000 2.298 195 Y HA 0.333 4.883 4.550 0.001 0.000 0.329 195 Y C 0.619 176.135 175.900 -0.641 0.000 1.293 195 Y CA -0.705 56.867 58.100 -0.879 0.000 1.388 195 Y CB 0.966 38.310 38.460 -1.860 0.000 1.309 195 Y HN 0.513 nan 8.280 nan 0.000 0.544 196 S N 1.341 116.924 115.700 -0.195 0.000 2.632 196 S HA 0.778 5.248 4.470 0.001 0.000 0.289 196 S C -1.104 173.637 174.600 0.236 0.000 1.115 196 S CA -0.907 57.312 58.200 0.031 0.000 0.889 196 S CB 2.031 65.250 63.200 0.031 0.000 1.116 196 S HN 0.682 nan 8.310 nan 0.000 0.486 197 I N 1.138 121.879 120.570 0.285 0.000 2.740 197 I HA 0.635 4.805 4.170 0.001 0.000 0.303 197 I C -1.585 174.676 176.117 0.240 0.000 1.044 197 I CA -0.699 60.754 61.300 0.255 0.000 1.064 197 I CB 1.968 40.063 38.000 0.158 0.000 1.249 197 I HN 0.855 nan 8.210 nan 0.000 0.433 198 N N 5.212 124.090 118.700 0.297 0.000 2.542 198 N HA 0.192 4.933 4.740 0.001 0.000 0.288 198 N C -2.325 173.348 175.510 0.271 0.000 1.115 198 N CA -0.339 52.864 53.050 0.255 0.000 0.924 198 N CB 1.634 40.272 38.487 0.252 0.000 1.526 198 N HN 0.609 nan 8.380 nan 0.000 0.515 199 Y N 3.521 123.845 120.300 0.039 0.000 2.377 199 Y HA 0.575 5.125 4.550 0.001 0.000 0.339 199 Y C -1.050 174.657 175.900 -0.322 0.000 1.011 199 Y CA -0.978 56.949 58.100 -0.288 0.000 1.093 199 Y CB 1.105 39.301 38.460 -0.439 0.000 1.201 199 Y HN 0.472 nan 8.280 nan 0.000 0.455 200 L N 7.090 127.737 121.223 -0.960 0.000 2.259 200 L HA 0.280 4.620 4.340 0.001 0.000 0.288 200 L C 0.768 177.011 176.870 -1.046 0.000 1.051 200 L CA 0.209 54.598 54.840 -0.751 0.000 0.824 200 L CB -0.046 41.715 42.059 -0.497 0.000 1.206 200 L HN 0.845 nan 8.230 nan 0.000 0.429 201 H N 5.263 123.945 119.070 -0.645 0.000 2.326 201 H HA 0.020 4.576 4.556 0.001 0.000 0.301 201 H C -0.193 174.859 175.328 -0.461 0.000 1.081 201 H CA 1.932 57.716 56.048 -0.440 0.000 1.334 201 H CB 0.139 29.719 29.762 -0.304 0.000 1.385 201 H HN 0.600 nan 8.280 nan 0.000 0.504 202 F N -2.972 116.745 119.950 -0.388 0.000 2.807 202 F HA 0.533 5.061 4.527 0.001 0.000 0.316 202 F C 0.152 175.793 175.800 -0.265 0.000 1.162 202 F CA -0.440 57.355 58.000 -0.342 0.000 0.910 202 F CB 0.897 39.639 39.000 -0.430 0.000 1.314 202 F HN 0.304 nan 8.300 nan 0.000 0.454 203 G N 0.583 109.462 108.800 0.131 0.000 2.422 203 G HA2 0.206 4.166 3.960 0.001 0.000 0.607 203 G HA3 0.206 4.166 3.960 0.001 0.000 0.607 203 G C -1.478 173.441 174.900 0.032 0.000 1.270 203 G CA -0.761 44.387 45.100 0.080 0.000 0.992 203 G HN 0.850 nan 8.290 nan 0.000 0.499 204 E N 0.865 121.109 120.200 0.074 0.000 2.408 204 E HA 0.380 4.730 4.350 0.001 0.000 0.259 204 E C -1.930 174.639 176.600 -0.051 0.000 1.110 204 E CA -1.128 55.323 56.400 0.085 0.000 0.929 204 E CB 0.155 29.987 29.700 0.220 0.000 0.971 204 E HN 0.252 nan 8.360 nan 0.000 0.438 205 P HA 0.022 nan 4.420 nan 0.000 0.271 205 P C -0.448 176.571 177.300 -0.468 0.000 1.238 205 P CA 0.239 63.093 63.100 -0.408 0.000 0.794 205 P CB 0.482 31.773 31.700 -0.682 0.000 0.959 206 K N 0.873 121.053 120.400 -0.365 0.000 2.376 206 K HA 0.488 4.808 4.320 0.001 0.000 0.257 206 K C -0.967 175.458 176.600 -0.291 0.000 0.939 206 K CA -0.360 55.746 56.287 -0.301 0.000 0.809 206 K CB 0.793 33.192 32.500 -0.169 0.000 1.121 206 K HN 0.292 nan 8.250 nan 0.000 0.425 207 S N 2.757 118.151 115.700 -0.509 0.000 2.537 207 S HA 0.567 5.037 4.470 0.001 0.000 0.301 207 S C -1.559 172.735 174.600 -0.511 0.000 1.092 207 S CA -0.616 57.315 58.200 -0.449 0.000 1.048 207 S CB 0.536 63.388 63.200 -0.580 0.000 1.053 207 S HN 0.480 nan 8.310 nan 0.000 0.501 208 W N 1.405 122.437 121.300 -0.447 0.000 2.936 208 W HA 0.616 5.276 4.660 0.001 0.000 0.338 208 W C -1.227 175.029 176.519 -0.439 0.000 1.121 208 W CA -0.631 56.540 57.345 -0.291 0.000 1.209 208 W CB 0.746 30.180 29.460 -0.042 0.000 1.420 208 W HN 0.546 nan 8.180 nan 0.000 0.516 209 Y N 0.993 121.445 120.300 0.253 0.000 2.524 209 Y HA 0.683 5.233 4.550 0.000 0.000 0.344 209 Y C 0.243 176.393 175.900 0.416 0.000 1.012 209 Y CA -1.100 57.198 58.100 0.329 0.000 1.068 209 Y CB 2.558 41.159 38.460 0.235 0.000 1.249 209 Y HN 0.239 nan 8.280 nan 0.000 0.468 210 S N 0.908 117.063 115.700 0.759 0.000 2.543 210 S HA 0.663 5.134 4.470 0.001 0.000 0.273 210 S C -2.075 172.888 174.600 0.605 0.000 1.152 210 S CA -0.604 57.982 58.200 0.643 0.000 0.910 210 S CB 1.008 64.460 63.200 0.419 0.000 1.105 210 S HN 0.400 nan 8.310 nan 0.000 0.465 211 V N 5.645 125.877 119.914 0.529 0.000 2.417 211 V HA 0.486 4.606 4.120 0.001 0.000 0.291 211 V C -2.310 173.928 176.094 0.241 0.000 1.024 211 V CA -2.089 60.418 62.300 0.344 0.000 0.861 211 V CB 1.634 33.577 31.823 0.200 0.000 0.985 211 V HN 0.735 nan 8.190 nan 0.000 0.436 212 P HA 0.030 nan 4.420 nan 0.000 0.258 212 P C -1.994 175.328 177.300 0.037 0.000 1.172 212 P CA -0.544 62.624 63.100 0.112 0.000 0.762 212 P CB 0.137 31.937 31.700 0.165 0.000 0.764 213 P HA -0.257 nan 4.420 nan 0.000 0.218 213 P C 1.243 178.377 177.300 -0.277 0.000 1.152 213 P CA 1.606 64.656 63.100 -0.084 0.000 0.857 213 P CB -0.346 31.349 31.700 -0.009 0.000 0.787 214 E N -2.005 118.041 120.200 -0.257 0.000 2.463 214 E HA -0.200 4.150 4.350 0.001 0.000 0.201 214 E C 0.732 177.066 176.600 -0.444 0.000 1.045 214 E CA 1.028 57.233 56.400 -0.326 0.000 0.872 214 E CB -0.695 28.829 29.700 -0.294 0.000 0.797 214 E HN 0.471 nan 8.360 nan 0.000 0.538 215 H N -0.879 118.212 119.070 0.035 0.000 3.233 215 H HA 0.207 4.763 4.556 0.000 0.000 0.263 215 H C 1.815 177.172 175.328 0.048 0.000 1.168 215 H CA 0.335 56.414 56.048 0.051 0.000 1.159 215 H CB 0.815 30.602 29.762 0.041 0.000 1.593 215 H HN 0.280 nan 8.280 nan 0.000 0.580 216 G N 2.244 111.126 108.800 0.136 0.000 2.597 216 G HA2 -0.333 3.628 3.960 0.001 0.000 0.222 216 G HA3 -0.333 3.628 3.960 0.001 0.000 0.222 216 G C 1.868 176.876 174.900 0.180 0.000 1.135 216 G CA 0.786 45.951 45.100 0.108 0.000 0.759 216 G HN 0.176 nan 8.290 nan 0.000 0.595 217 K N 0.147 120.721 120.400 0.291 0.000 2.103 217 K HA -0.063 4.257 4.320 0.001 0.000 0.207 217 K C 2.420 179.065 176.600 0.075 0.000 1.048 217 K CA 1.047 57.463 56.287 0.215 0.000 0.930 217 K CB -0.326 32.283 32.500 0.181 0.000 0.716 217 K HN 0.416 nan 8.250 nan 0.000 0.444 218 R N 0.495 121.028 120.500 0.054 0.000 2.092 218 R HA -0.084 4.257 4.340 0.001 0.000 0.231 218 R C 2.240 178.472 176.300 -0.112 0.000 1.119 218 R CA 0.740 56.836 56.100 -0.007 0.000 0.970 218 R CB -0.252 30.064 30.300 0.027 0.000 0.864 218 R HN 0.025 nan 8.270 nan 0.000 0.440 219 L N 1.683 122.785 121.223 -0.201 0.000 2.042 219 L HA -0.161 4.180 4.340 0.001 0.000 0.210 219 L C 1.585 178.230 176.870 -0.376 0.000 1.076 219 L CA 1.880 56.478 54.840 -0.404 0.000 0.749 219 L CB -0.404 41.236 42.059 -0.698 0.000 0.893 219 L HN 0.217 nan 8.230 nan 0.000 0.432 220 E N -0.981 119.052 120.200 -0.279 0.000 2.047 220 E HA -0.213 4.137 4.350 0.001 0.000 0.191 220 E C 2.284 178.833 176.600 -0.086 0.000 0.987 220 E CA 1.109 57.410 56.400 -0.166 0.000 0.799 220 E CB -0.101 29.592 29.700 -0.012 0.000 0.752 220 E HN 0.416 nan 8.360 nan 0.000 0.449 221 R N 0.516 120.974 120.500 -0.070 0.000 2.083 221 R HA -0.174 4.167 4.340 0.001 0.000 0.237 221 R C 2.417 178.626 176.300 -0.152 0.000 1.137 221 R CA 1.052 57.109 56.100 -0.073 0.000 0.951 221 R CB -0.477 29.794 30.300 -0.048 0.000 0.851 221 R HN 0.106 nan 8.270 nan 0.000 0.434 222 L N 0.502 121.605 121.223 -0.200 0.000 1.971 222 L HA -0.227 4.113 4.340 0.001 0.000 0.215 222 L C 2.283 178.987 176.870 -0.277 0.000 1.072 222 L CA 2.262 56.903 54.840 -0.331 0.000 0.758 222 L CB -0.744 41.160 42.059 -0.259 0.000 0.889 222 L HN 0.233 nan 8.230 nan 0.000 0.433 223 A N -0.585 122.198 122.820 -0.061 0.000 1.917 223 A HA -0.349 3.971 4.320 0.001 0.000 0.219 223 A C 2.434 180.221 177.584 0.338 0.000 1.182 223 A CA 2.376 54.560 52.037 0.245 0.000 0.633 223 A CB -0.805 18.300 19.000 0.174 0.000 0.819 223 A HN 0.565 nan 8.150 nan 0.000 0.448 224 K N -0.601 119.914 120.400 0.192 0.000 2.103 224 K HA -0.109 4.212 4.320 0.001 0.000 0.207 224 K C 2.005 178.564 176.600 -0.069 0.000 1.048 224 K CA 1.563 57.945 56.287 0.159 0.000 0.930 224 K CB -0.639 31.927 32.500 0.110 0.000 0.716 224 K HN 0.364 nan 8.250 nan 0.000 0.444 225 G N 0.397 109.028 108.800 -0.280 0.000 2.446 225 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 225 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 225 G C 1.098 175.657 174.900 -0.569 0.000 1.168 225 G CA 0.910 45.693 45.100 -0.528 0.000 0.771 225 G HN 0.312 nan 8.290 nan 0.000 0.551 226 F N -0.695 119.103 119.950 -0.253 0.000 2.512 226 F HA 0.363 4.891 4.527 0.000 0.000 0.296 226 F C 0.786 176.104 175.800 -0.802 0.000 1.110 226 F CA -0.320 57.341 58.000 -0.565 0.000 1.446 226 F CB -0.022 38.530 39.000 -0.747 0.000 1.092 226 F HN 0.002 nan 8.300 nan 0.000 0.554 227 F N 0.736 120.697 119.950 0.019 0.000 2.627 227 F HA 0.344 4.871 4.527 0.001 0.000 0.329 227 F C -1.662 173.970 175.800 -0.280 0.000 1.378 227 F CA -2.233 55.680 58.000 -0.146 0.000 1.134 227 F CB -0.106 38.753 39.000 -0.234 0.000 1.229 227 F HN -0.217 nan 8.300 nan 0.000 0.537 228 P HA -0.180 nan 4.420 nan 0.000 0.215 228 P C 1.989 179.231 177.300 -0.096 0.000 1.157 228 P CA 1.825 64.869 63.100 -0.092 0.000 0.874 228 P CB 0.143 31.794 31.700 -0.082 0.000 0.790 229 G N -0.081 108.678 108.800 -0.068 0.000 2.529 229 G HA2 -0.317 3.643 3.960 0.001 0.000 0.219 229 G HA3 -0.317 3.643 3.960 0.001 0.000 0.219 229 G C 1.885 176.719 174.900 -0.110 0.000 1.177 229 G CA 1.522 46.591 45.100 -0.051 0.000 0.773 229 G HN 0.241 nan 8.290 nan 0.000 0.573 230 S N 0.812 116.374 115.700 -0.231 0.000 2.356 230 S HA 0.004 4.475 4.470 0.001 0.000 0.223 230 S C 2.836 177.140 174.600 -0.493 0.000 1.032 230 S CA 1.355 59.286 58.200 -0.449 0.000 1.005 230 S CB -0.501 62.126 63.200 -0.955 0.000 0.867 230 S HN 0.650 nan 8.310 nan 0.000 0.449 231 A N 1.706 124.180 122.820 -0.576 0.000 1.892 231 A HA -0.243 4.077 4.320 0.001 0.000 0.218 231 A C 2.105 179.682 177.584 -0.011 0.000 1.188 231 A CA 1.972 53.924 52.037 -0.142 0.000 0.631 231 A CB -0.925 18.076 19.000 0.001 0.000 0.822 231 A HN 0.622 nan 8.150 nan 0.000 0.447 232 Q N -0.068 119.708 119.800 -0.039 0.000 2.248 232 Q HA -0.176 4.165 4.340 0.001 0.000 0.208 232 Q C 1.388 177.404 176.000 0.026 0.000 0.984 232 Q CA 2.035 57.838 55.803 0.000 0.000 0.875 232 Q CB -0.198 28.534 28.738 -0.010 0.000 0.910 232 Q HN 0.560 nan 8.270 nan 0.000 0.433 233 S N -1.088 114.630 115.700 0.030 0.000 2.535 233 S HA 0.163 4.633 4.470 0.001 0.000 0.214 233 S C 0.048 174.722 174.600 0.122 0.000 0.980 233 S CA -0.035 58.208 58.200 0.071 0.000 0.907 233 S CB 0.590 63.835 63.200 0.075 0.000 0.790 233 S HN 0.420 nan 8.310 nan 0.000 0.510 234 C N 2.571 121.954 119.300 0.137 0.000 2.924 234 C HA 0.233 4.693 4.460 0.001 0.000 0.400 234 C C 1.201 176.308 174.990 0.197 0.000 1.032 234 C CA -0.924 58.204 59.018 0.183 0.000 1.236 234 C CB 0.413 28.307 27.740 0.257 0.000 1.660 234 C HN 0.633 nan 8.230 nan 0.000 0.510 235 E N 3.387 123.679 120.200 0.154 0.000 2.048 235 E HA -0.203 4.148 4.350 0.001 0.000 0.202 235 E C 1.384 178.084 176.600 0.168 0.000 1.021 235 E CA 1.645 58.136 56.400 0.152 0.000 0.825 235 E CB -0.091 29.674 29.700 0.109 0.000 0.756 235 E HN 0.754 nan 8.360 nan 0.000 0.454 236 A N 1.361 124.247 122.820 0.110 0.000 2.648 236 A HA 0.201 4.522 4.320 0.001 0.000 0.269 236 A C 1.286 178.778 177.584 -0.153 0.000 1.392 236 A CA -0.409 51.640 52.037 0.020 0.000 1.019 236 A CB -1.350 17.683 19.000 0.055 0.000 1.009 236 A HN 0.471 nan 8.150 nan 0.000 0.565 237 F N -1.553 118.246 119.950 -0.252 0.000 2.236 237 F HA -0.217 4.310 4.527 0.001 0.000 0.302 237 F C 1.236 176.730 175.800 -0.510 0.000 1.073 237 F CA 1.240 58.849 58.000 -0.652 0.000 1.336 237 F CB -0.658 38.150 39.000 -0.319 0.000 1.040 237 F HN 0.221 nan 8.300 nan 0.000 0.507 238 L N 0.577 121.220 121.223 -0.967 0.000 2.265 238 L HA -0.100 4.240 4.340 0.001 0.000 0.215 238 L C 2.506 179.287 176.870 -0.149 0.000 1.117 238 L CA 0.979 55.486 54.840 -0.554 0.000 0.782 238 L CB -0.598 41.212 42.059 -0.415 0.000 0.914 238 L HN 0.182 nan 8.230 nan 0.000 0.441 239 R N -0.873 119.557 120.500 -0.118 0.000 2.280 239 R HA -0.093 4.248 4.340 0.001 0.000 0.207 239 R C 1.672 178.059 176.300 0.144 0.000 1.043 239 R CA 0.631 56.761 56.100 0.050 0.000 1.006 239 R CB -0.450 29.904 30.300 0.090 0.000 0.885 239 R HN 0.602 nan 8.270 nan 0.000 0.467 240 H N 1.151 120.253 119.070 0.054 0.000 2.521 240 H HA 0.017 4.574 4.556 0.001 0.000 0.286 240 H C 0.162 175.499 175.328 0.016 0.000 1.034 240 H CA 0.071 56.149 56.048 0.049 0.000 1.278 240 H CB 0.055 29.861 29.762 0.074 0.000 1.386 240 H HN -0.005 nan 8.280 nan 0.000 0.567 241 K N -0.519 119.949 120.400 0.115 0.000 3.150 241 K HA -0.225 4.095 4.320 0.001 0.000 0.267 241 K C 0.074 176.702 176.600 0.047 0.000 1.028 241 K CA 0.593 56.910 56.287 0.050 0.000 0.753 241 K CB -1.111 31.367 32.500 -0.037 0.000 1.288 241 K HN 0.441 nan 8.250 nan 0.000 0.473 242 M N -0.837 118.788 119.600 0.043 0.000 2.300 242 M HA 0.029 4.510 4.480 0.001 0.000 0.313 242 M C -0.129 176.146 176.300 -0.042 0.000 0.988 242 M CA 0.225 55.508 55.300 -0.028 0.000 1.012 242 M CB 1.306 33.853 32.600 -0.088 0.000 1.586 242 M HN 0.017 nan 8.290 nan 0.000 0.562 243 T N 2.336 116.894 114.554 0.006 0.000 2.771 243 T HA 0.653 5.004 4.350 0.001 0.000 0.281 243 T C -0.497 174.328 174.700 0.209 0.000 0.982 243 T CA -0.280 61.814 62.100 -0.010 0.000 0.978 243 T CB 1.422 70.239 68.868 -0.086 0.000 0.930 243 T HN 0.091 nan 8.240 nan 0.000 0.447 244 L N 4.255 125.663 121.223 0.307 0.000 2.346 244 L HA 0.720 5.060 4.340 0.001 0.000 0.274 244 L C -0.625 176.635 176.870 0.649 0.000 1.007 244 L CA -1.019 54.119 54.840 0.496 0.000 0.818 244 L CB 1.811 44.103 42.059 0.387 0.000 1.284 244 L HN 0.506 nan 8.230 nan 0.000 0.424 245 I N 1.349 122.346 120.570 0.712 0.000 2.627 245 I HA 0.169 4.339 4.170 0.001 0.000 0.288 245 I C -0.075 176.054 176.117 0.019 0.000 1.202 245 I CA -0.381 61.118 61.300 0.331 0.000 1.050 245 I CB 2.447 40.514 38.000 0.113 0.000 1.264 245 I HN 0.676 nan 8.210 nan 0.000 0.429 246 S N 6.302 121.711 115.700 -0.484 0.000 2.593 246 S HA 0.360 4.831 4.470 0.001 0.000 0.269 246 S C -1.557 172.520 174.600 -0.872 0.000 1.334 246 S CA -0.901 56.481 58.200 -1.363 0.000 1.015 246 S CB 0.927 63.420 63.200 -1.179 0.000 0.912 246 S HN 0.511 nan 8.310 nan 0.000 0.541 247 P HA -0.110 nan 4.420 nan 0.000 0.219 247 P C 1.459 178.543 177.300 -0.359 0.000 1.146 247 P CA 1.040 63.731 63.100 -0.680 0.000 0.808 247 P CB -0.122 31.395 31.700 -0.306 0.000 0.779 248 L N -1.787 119.239 121.223 -0.328 0.000 2.141 248 L HA -0.084 4.256 4.340 0.001 0.000 0.209 248 L C 2.773 179.567 176.870 -0.128 0.000 1.094 248 L CA 1.100 55.848 54.840 -0.154 0.000 0.763 248 L CB -0.849 41.126 42.059 -0.140 0.000 0.908 248 L HN -0.065 nan 8.230 nan 0.000 0.437 249 M N -0.394 119.087 119.600 -0.198 0.000 2.200 249 M HA -0.117 4.364 4.480 0.001 0.000 0.265 249 M C 2.359 178.660 176.300 0.001 0.000 1.066 249 M CA 1.530 56.780 55.300 -0.084 0.000 1.127 249 M CB -0.710 31.765 32.600 -0.208 0.000 1.379 249 M HN 0.257 nan 8.290 nan 0.000 0.420 250 L N -0.222 120.889 121.223 -0.186 0.000 2.012 250 L HA -0.258 4.082 4.340 0.001 0.000 0.210 250 L C 2.640 179.538 176.870 0.048 0.000 1.073 250 L CA 1.445 56.177 54.840 -0.179 0.000 0.748 250 L CB -0.854 40.855 42.059 -0.583 0.000 0.891 250 L HN 0.340 nan 8.230 nan 0.000 0.431 251 K N 0.938 121.404 120.400 0.110 0.000 2.002 251 K HA -0.259 4.061 4.320 0.001 0.000 0.209 251 K C 2.237 178.879 176.600 0.071 0.000 1.048 251 K CA 1.738 58.140 56.287 0.192 0.000 0.930 251 K CB -0.060 32.558 32.500 0.196 0.000 0.714 251 K HN 0.073 nan 8.250 nan 0.000 0.438 252 K N -0.501 119.910 120.400 0.018 0.000 2.211 252 K HA -0.180 4.140 4.320 0.001 0.000 0.204 252 K C 0.994 177.456 176.600 -0.231 0.000 1.047 252 K CA 1.511 57.734 56.287 -0.107 0.000 0.935 252 K CB -0.029 32.388 32.500 -0.138 0.000 0.728 252 K HN 0.235 nan 8.250 nan 0.000 0.452 253 Y N -0.467 119.829 120.300 -0.007 0.000 2.524 253 Y HA 0.226 4.777 4.550 0.001 0.000 0.266 253 Y C 1.065 176.956 175.900 -0.016 0.000 1.180 253 Y CA 0.253 58.352 58.100 -0.002 0.000 1.244 253 Y CB 1.050 39.522 38.460 0.019 0.000 1.125 253 Y HN 0.255 nan 8.280 nan 0.000 0.524 254 G N 0.935 109.778 108.800 0.072 0.000 2.198 254 G HA2 -0.272 3.689 3.960 0.001 0.000 0.260 254 G HA3 -0.272 3.689 3.960 0.001 0.000 0.260 254 G C -0.139 174.781 174.900 0.033 0.000 1.025 254 G CA 0.035 45.158 45.100 0.038 0.000 0.769 254 G HN 0.154 nan 8.290 nan 0.000 0.507 255 I N 1.672 122.281 120.570 0.065 0.000 2.396 255 I HA 0.288 4.459 4.170 0.001 0.000 0.289 255 I C -1.376 174.829 176.117 0.146 0.000 1.056 255 I CA -3.211 58.110 61.300 0.036 0.000 1.365 255 I CB 0.127 38.100 38.000 -0.044 0.000 1.407 255 I HN -0.027 nan 8.210 nan 0.000 0.509 256 P HA 0.520 nan 4.420 nan 0.000 0.276 256 P C -0.919 176.585 177.300 0.340 0.000 1.244 256 P CA -0.035 63.149 63.100 0.139 0.000 0.801 256 P CB 1.149 32.835 31.700 -0.023 0.000 1.006 257 F N -1.782 118.227 119.950 0.098 0.000 2.799 257 F HA 0.636 5.164 4.527 0.001 0.000 0.316 257 F C -2.130 173.789 175.800 0.198 0.000 1.155 257 F CA -0.963 57.147 58.000 0.183 0.000 0.916 257 F CB 0.852 39.991 39.000 0.232 0.000 1.294 257 F HN 0.156 nan 8.300 nan 0.000 0.447 258 D N 0.548 121.141 120.400 0.322 0.000 2.566 258 D HA 0.570 5.210 4.640 0.001 0.000 0.254 258 D C -1.791 174.749 176.300 0.400 0.000 1.090 258 D CA -0.498 53.591 54.000 0.148 0.000 1.034 258 D CB 2.657 43.517 40.800 0.100 0.000 1.434 258 D HN 0.820 nan 8.370 nan 0.000 0.509 259 K N -0.514 120.034 120.400 0.247 0.000 2.477 259 K HA 0.790 5.110 4.320 0.001 0.000 0.255 259 K C -1.564 175.049 176.600 0.021 0.000 0.952 259 K CA -0.984 55.419 56.287 0.193 0.000 0.826 259 K CB 2.623 35.286 32.500 0.271 0.000 1.331 259 K HN 0.163 nan 8.250 nan 0.000 0.437 260 V N 0.547 120.422 119.914 -0.064 0.000 3.077 260 V HA 0.404 4.524 4.120 0.001 0.000 0.299 260 V C -1.667 174.326 176.094 -0.169 0.000 1.276 260 V CA -0.274 61.947 62.300 -0.131 0.000 0.993 260 V CB 2.705 34.462 31.823 -0.110 0.000 1.076 260 V HN 0.981 nan 8.190 nan 0.000 0.434 261 T N 5.052 119.460 114.554 -0.243 0.000 2.794 261 T HA 0.436 4.786 4.350 0.001 0.000 0.280 261 T C -0.712 173.908 174.700 -0.134 0.000 0.987 261 T CA -0.108 61.853 62.100 -0.233 0.000 0.993 261 T CB 1.278 69.915 68.868 -0.385 0.000 0.939 261 T HN 0.775 nan 8.240 nan 0.000 0.449 262 Q N 2.778 122.547 119.800 -0.052 0.000 2.256 262 Q HA 0.302 4.642 4.340 0.001 0.000 0.257 262 Q C -0.631 175.290 176.000 -0.131 0.000 0.936 262 Q CA -0.677 55.089 55.803 -0.062 0.000 0.903 262 Q CB 0.854 29.661 28.738 0.114 0.000 1.263 262 Q HN 0.559 nan 8.270 nan 0.000 0.440 263 E N 1.377 121.491 120.200 -0.143 0.000 2.232 263 E HA 0.453 4.804 4.350 0.001 0.000 0.264 263 E C -0.807 175.674 176.600 -0.198 0.000 0.973 263 E CA -0.842 55.470 56.400 -0.147 0.000 0.849 263 E CB 1.265 30.908 29.700 -0.096 0.000 1.198 263 E HN 0.759 nan 8.360 nan 0.000 0.407 264 A N 0.192 122.905 122.820 -0.180 0.000 2.567 264 A HA 0.340 4.661 4.320 0.001 0.000 0.240 264 A C 1.185 178.629 177.584 -0.234 0.000 1.053 264 A CA 1.154 53.054 52.037 -0.227 0.000 0.755 264 A CB -0.801 18.131 19.000 -0.113 0.000 0.978 264 A HN 0.882 nan 8.150 nan 0.000 0.507 265 G N 1.715 110.265 108.800 -0.416 0.000 2.157 265 G HA2 -0.172 3.788 3.960 0.001 0.000 0.239 265 G HA3 -0.172 3.788 3.960 0.001 0.000 0.239 265 G C -0.140 174.622 174.900 -0.229 0.000 0.982 265 G CA 0.437 45.388 45.100 -0.248 0.000 0.650 265 G HN 0.905 nan 8.290 nan 0.000 0.527 266 E N -0.738 119.213 120.200 -0.415 0.000 2.227 266 E HA 0.652 5.003 4.350 0.001 0.000 0.268 266 E C -0.798 175.646 176.600 -0.259 0.000 0.907 266 E CA -0.931 55.337 56.400 -0.220 0.000 0.786 266 E CB 1.323 30.930 29.700 -0.156 0.000 1.191 266 E HN 0.119 nan 8.360 nan 0.000 0.411 267 F N 1.748 121.753 119.950 0.091 0.000 2.399 267 F HA 0.347 4.874 4.527 0.000 0.000 0.334 267 F C 0.384 176.192 175.800 0.014 0.000 1.097 267 F CA -0.690 57.413 58.000 0.172 0.000 1.076 267 F CB 0.854 40.065 39.000 0.351 0.000 1.162 267 F HN 0.126 nan 8.300 nan 0.000 0.495 268 M N 4.511 124.181 119.600 0.116 0.000 2.436 268 M HA 0.472 4.952 4.480 0.001 0.000 0.331 268 M C -0.826 175.440 176.300 -0.057 0.000 1.135 268 M CA -0.700 54.494 55.300 -0.176 0.000 0.987 268 M CB 1.957 34.084 32.600 -0.789 0.000 1.687 268 M HN 0.285 nan 8.290 nan 0.000 0.445 269 I N 2.119 122.616 120.570 -0.121 0.000 2.436 269 I HA 0.384 4.554 4.170 0.001 0.000 0.289 269 I C 0.362 176.254 176.117 -0.374 0.000 1.010 269 I CA -0.401 60.798 61.300 -0.167 0.000 1.098 269 I CB 1.810 39.681 38.000 -0.214 0.000 1.266 269 I HN 0.703 nan 8.210 nan 0.000 0.434 270 T N 3.048 117.369 114.554 -0.389 0.000 2.925 270 T HA 0.752 5.102 4.350 0.001 0.000 0.285 270 T C -0.563 173.798 174.700 -0.565 0.000 1.021 270 T CA -0.363 61.504 62.100 -0.388 0.000 1.042 270 T CB 1.374 69.963 68.868 -0.465 0.000 1.037 270 T HN 0.130 nan 8.240 nan 0.000 0.481 271 F N 1.014 120.775 119.950 -0.314 0.000 2.541 271 F HA 0.574 5.101 4.527 0.001 0.000 0.331 271 F C -2.251 173.184 175.800 -0.608 0.000 1.057 271 F CA -2.867 54.767 58.000 -0.609 0.000 0.975 271 F CB 0.918 39.689 39.000 -0.382 0.000 1.246 271 F HN 0.357 nan 8.300 nan 0.000 0.484 272 P HA -0.091 nan 4.420 nan 0.000 0.260 272 P C -0.432 176.696 177.300 -0.286 0.000 1.172 272 P CA 0.901 63.641 63.100 -0.601 0.000 0.760 272 P CB -0.138 30.874 31.700 -1.146 0.000 0.773 273 Y N 1.537 121.703 120.300 -0.224 0.000 4.668 273 Y HA -0.223 4.327 4.550 0.000 0.000 0.234 273 Y C 0.667 176.496 175.900 -0.119 0.000 1.056 273 Y CA 1.277 59.310 58.100 -0.110 0.000 2.025 273 Y CB -1.721 36.820 38.460 0.135 0.000 1.613 273 Y HN 0.482 nan 8.280 nan 0.000 0.653 274 G N 1.115 109.833 108.800 -0.137 0.000 2.356 274 G HA2 0.349 4.309 3.960 0.001 0.000 0.300 274 G HA3 0.349 4.309 3.960 0.001 0.000 0.300 274 G C -0.668 174.241 174.900 0.015 0.000 1.107 274 G CA -0.305 44.780 45.100 -0.024 0.000 0.960 274 G HN 0.325 nan 8.290 nan 0.000 0.418 275 Y N 3.461 123.787 120.300 0.043 0.000 2.425 275 Y HA 0.243 4.793 4.550 0.000 0.000 0.331 275 Y C 1.297 177.492 175.900 0.492 0.000 1.157 275 Y CA 0.318 58.520 58.100 0.170 0.000 1.372 275 Y CB 0.687 39.211 38.460 0.106 0.000 1.253 275 Y HN 0.669 nan 8.280 nan 0.000 0.536 276 H N 0.956 120.286 119.070 0.432 0.000 3.012 276 H HA 0.922 5.478 4.556 0.000 0.000 0.367 276 H C -1.661 173.585 175.328 -0.137 0.000 1.211 276 H CA -1.338 54.853 56.048 0.239 0.000 1.139 276 H CB 1.381 31.346 29.762 0.338 0.000 1.838 276 H HN 0.683 nan 8.280 nan 0.000 0.550 277 A N 0.376 122.899 122.820 -0.495 0.000 2.599 277 A HA 0.875 5.195 4.320 0.001 0.000 0.290 277 A C -0.423 176.523 177.584 -1.064 0.000 1.101 277 A CA -0.234 51.248 52.037 -0.925 0.000 0.674 277 A CB 1.669 19.657 19.000 -1.686 0.000 1.277 277 A HN 1.501 nan 8.150 nan 0.000 0.419 278 G N -1.433 106.342 108.800 -1.709 0.000 2.336 278 G HA2 0.699 4.659 3.960 0.001 0.000 0.286 278 G HA3 0.699 4.659 3.960 0.001 0.000 0.286 278 G C -1.294 172.931 174.900 -1.125 0.000 1.269 278 G CA 0.328 44.634 45.100 -1.323 0.000 0.873 278 G HN 2.239 nan 8.290 nan 0.000 0.494 279 F N -1.309 118.163 119.950 -0.796 0.000 2.719 279 F HA 0.717 5.244 4.527 0.000 0.000 0.309 279 F C -1.146 174.494 175.800 -0.267 0.000 1.138 279 F CA -1.562 56.078 58.000 -0.599 0.000 0.943 279 F CB 0.943 39.281 39.000 -1.103 0.000 1.304 279 F HN 0.430 nan 8.300 nan 0.000 0.445 280 N N 0.687 119.372 118.700 -0.024 0.000 2.487 280 N HA 0.239 4.979 4.740 0.001 0.000 0.292 280 N C 0.168 175.938 175.510 0.433 0.000 1.108 280 N CA -0.525 52.568 53.050 0.071 0.000 0.956 280 N CB 1.273 39.764 38.487 0.007 0.000 1.176 280 N HN 0.867 nan 8.380 nan 0.000 0.484 281 H N -0.032 119.193 119.070 0.258 0.000 2.525 281 H HA 0.166 4.722 4.556 0.000 0.000 0.275 281 H C 1.062 176.695 175.328 0.508 0.000 0.984 281 H CA -0.065 56.272 56.048 0.481 0.000 1.264 281 H CB 0.846 30.790 29.762 0.303 0.000 1.432 281 H HN 0.694 nan 8.280 nan 0.000 0.549 282 G N 0.071 109.166 108.800 0.490 0.000 2.341 282 G HA2 0.114 4.074 3.960 0.001 0.000 0.299 282 G HA3 0.114 4.074 3.960 0.001 0.000 0.299 282 G C -1.743 173.387 174.900 0.383 0.000 1.274 282 G CA -0.995 44.370 45.100 0.443 0.000 0.853 282 G HN 0.075 nan 8.290 nan 0.000 0.493 283 F N 2.830 122.943 119.950 0.272 0.000 2.602 283 F HA 0.462 4.989 4.527 0.001 0.000 0.385 283 F C 0.396 176.346 175.800 0.250 0.000 1.063 283 F CA 0.068 58.249 58.000 0.301 0.000 1.233 283 F CB 0.084 39.265 39.000 0.302 0.000 1.067 283 F HN 0.876 nan 8.300 nan 0.000 0.564 284 N N 4.372 122.777 118.700 -0.492 0.000 3.227 284 N HA 0.385 5.125 4.740 0.001 0.000 0.241 284 N C -2.036 173.002 175.510 -0.787 0.000 1.480 284 N CA -0.884 51.788 53.050 -0.629 0.000 0.886 284 N CB 1.235 39.538 38.487 -0.307 0.000 1.406 284 N HN 0.717 nan 8.380 nan 0.000 0.514 285 C N 0.495 119.187 119.300 -1.015 0.000 2.608 285 C HA 0.950 5.410 4.460 0.001 0.000 0.325 285 C C -1.166 173.455 174.990 -0.615 0.000 1.147 285 C CA 0.084 58.526 59.018 -0.960 0.000 1.359 285 C CB 0.085 27.036 27.740 -1.315 0.000 1.912 285 C HN 1.011 nan 8.230 nan 0.000 0.466 286 A N 4.332 126.926 122.820 -0.377 0.000 2.386 286 A HA 0.832 5.152 4.320 0.001 0.000 0.311 286 A C -1.028 176.579 177.584 0.037 0.000 1.068 286 A CA -0.393 51.549 52.037 -0.158 0.000 0.743 286 A CB 1.311 20.226 19.000 -0.141 0.000 1.258 286 A HN 0.959 nan 8.150 nan 0.000 0.429 287 E N 0.818 121.120 120.200 0.170 0.000 2.207 287 E HA 0.699 5.049 4.350 0.001 0.000 0.270 287 E C -0.891 175.877 176.600 0.280 0.000 0.927 287 E CA -0.432 56.144 56.400 0.293 0.000 0.799 287 E CB 1.580 31.589 29.700 0.514 0.000 1.172 287 E HN 0.610 nan 8.360 nan 0.000 0.404 288 S N 1.767 117.639 115.700 0.287 0.000 2.535 288 S HA 0.576 5.046 4.470 0.001 0.000 0.272 288 S C -1.468 173.235 174.600 0.172 0.000 1.149 288 S CA -0.343 58.001 58.200 0.240 0.000 0.888 288 S CB 2.005 65.364 63.200 0.266 0.000 1.110 288 S HN 0.558 nan 8.310 nan 0.000 0.463 289 T N 2.457 117.074 114.554 0.105 0.000 2.718 289 T HA 0.491 4.842 4.350 0.001 0.000 0.306 289 T C -1.545 173.177 174.700 0.037 0.000 1.485 289 T CA -0.621 61.491 62.100 0.020 0.000 0.997 289 T CB 1.073 69.924 68.868 -0.028 0.000 1.504 289 T HN 0.711 nan 8.240 nan 0.000 0.497 290 N N 0.006 118.689 118.700 -0.028 0.000 2.477 290 N HA 0.837 5.578 4.740 0.001 0.000 0.284 290 N C -0.945 174.557 175.510 -0.013 0.000 1.182 290 N CA -0.589 52.422 53.050 -0.065 0.000 0.949 290 N CB 1.142 39.529 38.487 -0.166 0.000 1.204 290 N HN 0.567 nan 8.380 nan 0.000 0.526 291 F N -1.813 117.989 119.950 -0.248 0.000 2.877 291 F HA 0.878 5.406 4.527 0.000 0.000 0.319 291 F C -1.767 173.770 175.800 -0.437 0.000 1.174 291 F CA -1.152 56.660 58.000 -0.314 0.000 0.903 291 F CB 0.737 39.571 39.000 -0.277 0.000 1.357 291 F HN 0.504 nan 8.300 nan 0.000 0.472 292 A N 0.321 122.922 122.820 -0.365 0.000 2.594 292 A HA 0.914 5.234 4.320 0.001 0.000 0.291 292 A C -0.784 176.615 177.584 -0.308 0.000 1.105 292 A CA -0.172 51.550 52.037 -0.524 0.000 0.694 292 A CB 1.388 20.053 19.000 -0.559 0.000 1.291 292 A HN 1.630 nan 8.150 nan 0.000 0.410 293 T N -2.318 112.105 114.554 -0.219 0.000 2.804 293 T HA 0.521 4.871 4.350 0.001 0.000 0.290 293 T C 0.714 175.383 174.700 -0.050 0.000 1.099 293 T CA -0.617 61.407 62.100 -0.125 0.000 1.011 293 T CB 1.201 69.995 68.868 -0.124 0.000 1.291 293 T HN 0.545 nan 8.240 nan 0.000 0.523 294 R N -0.276 120.156 120.500 -0.114 0.000 2.127 294 R HA -0.022 4.318 4.340 0.001 0.000 0.238 294 R C 2.625 178.889 176.300 -0.060 0.000 1.134 294 R CA 1.533 57.523 56.100 -0.182 0.000 0.975 294 R CB -0.274 29.923 30.300 -0.172 0.000 0.865 294 R HN 0.621 nan 8.270 nan 0.000 0.447 295 R N -0.145 120.383 120.500 0.047 0.000 2.148 295 R HA -0.172 4.168 4.340 0.001 0.000 0.223 295 R C 1.843 178.278 176.300 0.225 0.000 1.088 295 R CA 1.251 57.419 56.100 0.113 0.000 0.985 295 R CB -0.253 30.126 30.300 0.131 0.000 0.880 295 R HN 0.344 nan 8.270 nan 0.000 0.451 296 W N 1.329 122.674 121.300 0.074 0.000 2.374 296 W HA -0.101 4.559 4.660 0.000 0.000 0.288 296 W C 1.350 177.872 176.519 0.005 0.000 1.218 296 W CA 1.151 58.539 57.345 0.073 0.000 1.245 296 W CB -0.184 29.263 29.460 -0.022 0.000 1.126 296 W HN 0.016 nan 8.180 nan 0.000 0.545 297 I N 0.830 121.116 120.570 -0.474 0.000 2.143 297 I HA -0.377 3.793 4.170 0.001 0.000 0.245 297 I C 2.322 177.992 176.117 -0.745 0.000 1.068 297 I CA 2.226 63.019 61.300 -0.845 0.000 1.326 297 I CB -0.737 37.020 38.000 -0.403 0.000 1.028 297 I HN 0.006 nan 8.210 nan 0.000 0.412 298 E N 0.172 120.108 120.200 -0.440 0.000 2.204 298 E HA -0.196 4.154 4.350 0.001 0.000 0.194 298 E C 1.950 178.279 176.600 -0.452 0.000 0.989 298 E CA 1.311 57.471 56.400 -0.400 0.000 0.824 298 E CB -0.176 29.324 29.700 -0.333 0.000 0.756 298 E HN 0.479 nan 8.360 nan 0.000 0.477 299 Y N -0.451 119.568 120.300 -0.468 0.000 2.163 299 Y HA -0.036 4.514 4.550 0.000 0.000 0.288 299 Y C 2.396 178.036 175.900 -0.433 0.000 1.136 299 Y CA 1.335 59.223 58.100 -0.353 0.000 1.147 299 Y CB -0.945 37.415 38.460 -0.166 0.000 0.987 299 Y HN 0.178 nan 8.280 nan 0.000 0.509 300 G N 0.453 108.750 108.800 -0.838 0.000 2.624 300 G HA2 -0.376 3.584 3.960 0.001 0.000 0.221 300 G HA3 -0.376 3.584 3.960 0.001 0.000 0.221 300 G C 1.590 176.305 174.900 -0.309 0.000 1.169 300 G CA 1.823 46.477 45.100 -0.744 0.000 0.771 300 G HN 0.373 nan 8.290 nan 0.000 0.598 301 K N -0.046 120.146 120.400 -0.346 0.000 2.148 301 K HA -0.014 4.306 4.320 0.001 0.000 0.204 301 K C 2.575 179.168 176.600 -0.011 0.000 1.050 301 K CA 1.265 57.480 56.287 -0.121 0.000 0.942 301 K CB -0.077 32.318 32.500 -0.175 0.000 0.724 301 K HN 0.393 nan 8.250 nan 0.000 0.446 302 Q N 0.232 119.978 119.800 -0.089 0.000 2.356 302 Q HA 0.204 4.544 4.340 0.001 0.000 0.205 302 Q C -0.003 175.981 176.000 -0.026 0.000 0.901 302 Q CA -0.309 55.456 55.803 -0.064 0.000 0.938 302 Q CB 0.695 29.344 28.738 -0.148 0.000 1.081 302 Q HN 0.192 nan 8.270 nan 0.000 0.517 303 A N 1.393 124.220 122.820 0.012 0.000 2.580 303 A HA 0.115 4.435 4.320 0.001 0.000 0.244 303 A C 0.303 177.935 177.584 0.080 0.000 1.045 303 A CA 0.033 52.115 52.037 0.075 0.000 0.761 303 A CB 0.126 19.207 19.000 0.134 0.000 0.962 303 A HN 0.091 nan 8.150 nan 0.000 0.512 304 V N 4.634 124.602 119.914 0.090 0.000 2.555 304 V HA 0.250 4.371 4.120 0.001 0.000 0.286 304 V C 0.487 176.647 176.094 0.111 0.000 1.044 304 V CA 0.100 62.456 62.300 0.094 0.000 1.026 304 V CB 0.443 32.325 31.823 0.099 0.000 0.981 304 V HN 0.686 nan 8.190 nan 0.000 0.480 305 L N 3.903 125.189 121.223 0.103 0.000 2.330 305 L HA 0.483 4.823 4.340 0.001 0.000 0.271 305 L C 0.283 177.220 176.870 0.113 0.000 1.013 305 L CA -0.522 54.385 54.840 0.112 0.000 0.816 305 L CB 1.781 43.907 42.059 0.110 0.000 1.287 305 L HN 0.774 nan 8.230 nan 0.000 0.435 306 C N 1.349 120.725 119.300 0.127 0.000 2.638 306 C HA 0.058 4.519 4.460 0.001 0.000 0.410 306 C C 1.819 176.896 174.990 0.144 0.000 1.404 306 C CA 0.033 59.144 59.018 0.155 0.000 1.651 306 C CB -0.363 27.502 27.740 0.209 0.000 2.495 306 C HN 0.969 nan 8.230 nan 0.000 0.606 307 S N 3.532 119.318 115.700 0.143 0.000 2.425 307 S HA -0.124 4.346 4.470 0.001 0.000 0.225 307 S C 1.560 176.229 174.600 0.116 0.000 1.024 307 S CA 1.050 59.320 58.200 0.116 0.000 0.951 307 S CB -0.758 62.502 63.200 0.101 0.000 0.796 307 S HN 1.153 nan 8.310 nan 0.000 0.498 308 C N 1.363 120.752 119.300 0.150 0.000 2.697 308 C HA 0.479 4.939 4.460 0.001 0.000 0.267 308 C C 1.050 176.089 174.990 0.082 0.000 1.278 308 C CA -1.160 57.931 59.018 0.122 0.000 1.708 308 C CB -1.141 26.692 27.740 0.155 0.000 1.860 308 C HN 0.307 nan 8.230 nan 0.000 0.589 309 R N 0.583 121.131 120.500 0.081 0.000 2.691 309 R HA 0.347 4.688 4.340 0.001 0.000 0.259 309 R C 0.171 176.498 176.300 0.046 0.000 1.048 309 R CA -0.731 55.395 56.100 0.044 0.000 1.086 309 R CB 0.474 30.791 30.300 0.029 0.000 1.166 309 R HN -0.003 nan 8.270 nan 0.000 0.526 310 K N 2.023 122.443 120.400 0.034 0.000 3.322 310 K HA 0.002 4.322 4.320 0.001 0.000 0.291 310 K C -1.086 175.539 176.600 0.042 0.000 1.131 310 K CA 0.528 56.836 56.287 0.036 0.000 1.185 310 K CB -0.850 31.667 32.500 0.029 0.000 1.338 310 K HN 0.537 nan 8.250 nan 0.000 0.380 311 D N 0.296 120.727 120.400 0.052 0.000 2.941 311 D HA -0.095 4.545 4.640 0.001 0.000 0.196 311 D C 0.013 176.352 176.300 0.064 0.000 0.994 311 D CA 0.240 54.275 54.000 0.058 0.000 0.899 311 D CB -0.438 40.392 40.800 0.051 0.000 0.885 311 D HN 0.166 nan 8.370 nan 0.000 0.420 312 M N -0.216 119.430 119.600 0.076 0.000 2.131 312 M HA 0.158 4.639 4.480 0.001 0.000 0.283 312 M C 1.056 177.405 176.300 0.083 0.000 1.225 312 M CA -0.140 55.212 55.300 0.086 0.000 1.153 312 M CB 0.142 32.807 32.600 0.110 0.000 1.380 312 M HN 0.022 nan 8.290 nan 0.000 0.458 313 V N 1.729 121.692 119.914 0.082 0.000 2.529 313 V HA 0.096 4.216 4.120 0.001 0.000 0.292 313 V C 0.281 176.432 176.094 0.095 0.000 1.028 313 V CA 0.135 62.481 62.300 0.076 0.000 1.074 313 V CB -0.319 31.539 31.823 0.059 0.000 0.958 313 V HN 0.697 nan 8.190 nan 0.000 0.481 314 K N 5.045 125.505 120.400 0.100 0.000 2.565 314 K HA 0.624 4.944 4.320 0.001 0.000 0.249 314 K C -1.450 175.233 176.600 0.138 0.000 0.958 314 K CA -0.612 55.748 56.287 0.122 0.000 0.806 314 K CB 1.591 34.158 32.500 0.112 0.000 1.194 314 K HN 0.638 nan 8.250 nan 0.000 0.434 315 I N 2.519 123.195 120.570 0.177 0.000 2.377 315 I HA 0.166 4.336 4.170 0.001 0.000 0.293 315 I C 0.137 176.401 176.117 0.244 0.000 0.987 315 I CA -0.645 60.785 61.300 0.217 0.000 1.185 315 I CB 1.982 40.147 38.000 0.275 0.000 1.341 315 I HN 0.549 nan 8.210 nan 0.000 0.455 316 S N 6.420 122.262 115.700 0.237 0.000 2.528 316 S HA 0.190 4.661 4.470 0.001 0.000 0.277 316 S C 1.002 175.792 174.600 0.318 0.000 1.297 316 S CA -0.482 57.872 58.200 0.257 0.000 1.052 316 S CB 0.697 64.025 63.200 0.214 0.000 0.917 316 S HN 0.567 nan 8.310 nan 0.000 0.492 317 M N 3.014 122.804 119.600 0.316 0.000 2.435 317 M HA 0.023 4.503 4.480 0.001 0.000 0.265 317 M C 1.835 178.209 176.300 0.122 0.000 1.104 317 M CA 0.612 56.040 55.300 0.214 0.000 1.140 317 M CB -1.561 31.026 32.600 -0.022 0.000 1.372 317 M HN 0.860 nan 8.290 nan 0.000 0.456 318 D N 0.558 121.101 120.400 0.239 0.000 2.347 318 D HA -0.235 4.406 4.640 0.001 0.000 0.189 318 D C 1.839 178.264 176.300 0.208 0.000 1.020 318 D CA 2.102 56.309 54.000 0.345 0.000 0.875 318 D CB 0.158 41.233 40.800 0.459 0.000 0.928 318 D HN 0.241 nan 8.370 nan 0.000 0.454 319 V N -0.436 119.544 119.914 0.111 0.000 2.626 319 V HA -0.190 3.930 4.120 0.001 0.000 0.252 319 V C 2.063 178.080 176.094 -0.128 0.000 1.067 319 V CA 1.454 63.715 62.300 -0.066 0.000 1.081 319 V CB -0.601 31.119 31.823 -0.171 0.000 0.686 319 V HN 0.167 nan 8.190 nan 0.000 0.468 320 F N -0.480 119.526 119.950 0.094 0.000 2.234 320 F HA 0.001 4.528 4.527 0.001 0.000 0.296 320 F C 2.276 178.154 175.800 0.130 0.000 1.089 320 F CA 1.830 59.947 58.000 0.196 0.000 1.343 320 F CB -0.419 38.660 39.000 0.132 0.000 1.040 320 F HN 0.031 nan 8.300 nan 0.000 0.498 321 V N 0.254 120.229 119.914 0.102 0.000 2.270 321 V HA -0.281 3.839 4.120 0.001 0.000 0.245 321 V C 2.464 178.620 176.094 0.102 0.000 1.043 321 V CA 2.004 64.315 62.300 0.017 0.000 1.014 321 V CB -0.746 30.917 31.823 -0.266 0.000 0.645 321 V HN 0.218 nan 8.190 nan 0.000 0.447 322 R N 0.473 120.981 120.500 0.014 0.000 2.113 322 R HA -0.290 4.050 4.340 0.001 0.000 0.244 322 R C 2.439 178.576 176.300 -0.271 0.000 1.142 322 R CA 2.541 58.392 56.100 -0.415 0.000 0.953 322 R CB -0.311 29.626 30.300 -0.606 0.000 0.860 322 R HN 0.536 nan 8.270 nan 0.000 0.438 323 K N -1.011 119.238 120.400 -0.251 0.000 2.062 323 K HA -0.104 4.216 4.320 0.001 0.000 0.205 323 K C 1.302 177.608 176.600 -0.490 0.000 1.051 323 K CA 1.475 57.493 56.287 -0.449 0.000 0.941 323 K CB 0.074 32.148 32.500 -0.710 0.000 0.719 323 K HN 0.196 nan 8.250 nan 0.000 0.440 324 F N 0.022 119.967 119.950 -0.009 0.000 2.724 324 F HA 0.220 4.748 4.527 0.001 0.000 0.306 324 F C 0.527 176.326 175.800 -0.001 0.000 1.100 324 F CA -0.288 57.719 58.000 0.011 0.000 1.255 324 F CB 0.800 39.832 39.000 0.053 0.000 1.072 324 F HN -0.095 nan 8.300 nan 0.000 0.589 325 Q N 1.006 120.894 119.800 0.148 0.000 2.333 325 Q HA 0.170 4.510 4.340 0.001 0.000 0.365 325 Q C -2.003 174.050 176.000 0.090 0.000 0.882 325 Q CA -1.445 54.415 55.803 0.095 0.000 1.124 325 Q CB 0.578 29.353 28.738 0.062 0.000 1.345 325 Q HN 0.065 nan 8.270 nan 0.000 0.409 326 P HA -0.278 nan 4.420 nan 0.000 0.217 326 P C 1.128 178.485 177.300 0.095 0.000 1.151 326 P CA 1.638 64.763 63.100 0.041 0.000 0.849 326 P CB 0.249 31.937 31.700 -0.021 0.000 0.787 327 E N 0.397 120.640 120.200 0.072 0.000 2.418 327 E HA -0.141 4.209 4.350 0.001 0.000 0.197 327 E C 1.721 178.376 176.600 0.092 0.000 1.026 327 E CA 0.820 57.262 56.400 0.070 0.000 0.862 327 E CB -0.566 29.160 29.700 0.044 0.000 0.799 327 E HN 0.321 nan 8.360 nan 0.000 0.518 328 R N -0.803 119.767 120.500 0.116 0.000 2.308 328 R HA 0.084 4.424 4.340 0.001 0.000 0.202 328 R C 1.741 178.157 176.300 0.193 0.000 0.898 328 R CA 0.186 56.360 56.100 0.123 0.000 1.046 328 R CB -0.270 30.082 30.300 0.087 0.000 1.026 328 R HN 0.135 nan 8.270 nan 0.000 0.512 329 Y N 2.597 122.961 120.300 0.107 0.000 2.151 329 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 329 Y C 2.344 178.366 175.900 0.203 0.000 1.166 329 Y CA 1.763 59.968 58.100 0.176 0.000 1.163 329 Y CB 0.055 38.583 38.460 0.113 0.000 0.974 329 Y HN -0.147 nan 8.280 nan 0.000 0.511 330 K N -0.616 119.879 120.400 0.158 0.000 2.057 330 K HA -0.184 4.136 4.320 0.001 0.000 0.206 330 K C 1.966 178.564 176.600 -0.004 0.000 1.050 330 K CA 1.354 57.673 56.287 0.053 0.000 0.935 330 K CB -0.389 32.162 32.500 0.085 0.000 0.715 330 K HN 0.282 nan 8.250 nan 0.000 0.439 331 L N 0.320 121.570 121.223 0.045 0.000 1.976 331 L HA -0.171 4.170 4.340 0.001 0.000 0.209 331 L C 1.986 178.873 176.870 0.029 0.000 1.071 331 L CA 1.858 56.718 54.840 0.032 0.000 0.746 331 L CB -0.960 41.134 42.059 0.058 0.000 0.890 331 L HN 0.392 nan 8.230 nan 0.000 0.432 332 W N 0.847 122.084 121.300 -0.106 0.000 2.301 332 W HA -0.321 4.339 4.660 0.000 0.000 0.325 332 W C 2.739 179.151 176.519 -0.179 0.000 1.250 332 W CA 2.691 59.958 57.345 -0.131 0.000 1.261 332 W CB -0.470 28.912 29.460 -0.130 0.000 1.157 332 W HN 0.086 nan 8.180 nan 0.000 0.473 333 K N -0.330 119.894 120.400 -0.292 0.000 2.127 333 K HA -0.209 4.111 4.320 0.001 0.000 0.208 333 K C 1.569 177.897 176.600 -0.454 0.000 1.047 333 K CA 1.618 57.572 56.287 -0.555 0.000 0.927 333 K CB -0.584 31.651 32.500 -0.441 0.000 0.716 333 K HN 0.199 nan 8.250 nan 0.000 0.450 334 A N -0.115 122.534 122.820 -0.285 0.000 2.476 334 A HA 0.282 4.603 4.320 0.001 0.000 0.263 334 A C 0.990 178.448 177.584 -0.209 0.000 1.342 334 A CA 0.584 52.498 52.037 -0.204 0.000 0.926 334 A CB -0.308 18.621 19.000 -0.117 0.000 1.019 334 A HN 0.457 nan 8.150 nan 0.000 0.515 335 G N 0.325 108.930 108.800 -0.324 0.000 2.200 335 G HA2 -0.360 3.600 3.960 0.001 0.000 0.267 335 G HA3 -0.360 3.600 3.960 0.001 0.000 0.267 335 G C 0.817 175.627 174.900 -0.150 0.000 0.993 335 G CA 1.047 45.980 45.100 -0.279 0.000 0.701 335 G HN 0.660 nan 8.290 nan 0.000 0.524 336 K N 0.535 120.872 120.400 -0.106 0.000 2.570 336 K HA 0.142 4.463 4.320 0.001 0.000 0.210 336 K C -0.243 176.351 176.600 -0.009 0.000 1.048 336 K CA -0.346 55.911 56.287 -0.050 0.000 1.167 336 K CB 0.079 32.554 32.500 -0.042 0.000 0.892 336 K HN 0.191 nan 8.250 nan 0.000 0.480 337 D N 1.110 121.525 120.400 0.026 0.000 2.344 337 D HA 0.005 4.645 4.640 0.001 0.000 0.253 337 D C 0.155 176.477 176.300 0.037 0.000 1.255 337 D CA 0.099 54.147 54.000 0.079 0.000 0.894 337 D CB 0.838 41.768 40.800 0.217 0.000 1.067 337 D HN 0.109 nan 8.370 nan 0.000 0.492 338 N N 1.877 120.582 118.700 0.008 0.000 2.280 338 N HA -0.002 4.738 4.740 0.001 0.000 0.192 338 N C -0.414 175.077 175.510 -0.033 0.000 1.109 338 N CA -0.018 53.023 53.050 -0.014 0.000 0.855 338 N CB 0.339 38.816 38.487 -0.016 0.000 0.974 338 N HN 0.303 nan 8.380 nan 0.000 0.482 339 T N -0.141 114.391 114.554 -0.038 0.000 2.939 339 T HA 0.077 4.428 4.350 0.001 0.000 0.319 339 T C 0.128 174.765 174.700 -0.105 0.000 1.082 339 T CA 0.158 62.215 62.100 -0.072 0.000 1.133 339 T CB 1.302 70.118 68.868 -0.086 0.000 1.019 339 T HN -0.230 nan 8.240 nan 0.000 0.548 340 V N 3.487 123.326 119.914 -0.125 0.000 2.604 340 V HA 0.416 4.537 4.120 0.001 0.000 0.305 340 V C 0.095 176.056 176.094 -0.222 0.000 1.043 340 V CA -0.920 61.286 62.300 -0.157 0.000 0.888 340 V CB 1.782 33.536 31.823 -0.114 0.000 0.995 340 V HN 0.731 nan 8.190 nan 0.000 0.429 341 I N 3.593 123.963 120.570 -0.332 0.000 2.395 341 I HA 0.305 4.476 4.170 0.001 0.000 0.289 341 I C -0.201 175.639 176.117 -0.462 0.000 1.023 341 I CA -0.188 60.827 61.300 -0.474 0.000 1.350 341 I CB 1.110 38.640 38.000 -0.784 0.000 1.409 341 I HN 0.537 nan 8.210 nan 0.000 0.507 342 D N 5.829 126.036 120.400 -0.322 0.000 2.467 342 D HA 0.107 4.747 4.640 0.001 0.000 0.220 342 D C 1.118 177.343 176.300 -0.125 0.000 1.103 342 D CA -0.307 53.571 54.000 -0.204 0.000 0.886 342 D CB 0.468 41.214 40.800 -0.091 0.000 1.025 342 D HN 0.409 nan 8.370 nan 0.000 0.514 343 H N 1.781 120.879 119.070 0.046 0.000 2.518 343 H HA -0.110 4.446 4.556 0.000 0.000 0.292 343 H C 1.664 177.082 175.328 0.151 0.000 1.068 343 H CA 1.671 57.808 56.048 0.148 0.000 1.275 343 H CB -0.117 29.724 29.762 0.133 0.000 1.375 343 H HN 0.486 nan 8.280 nan 0.000 0.563 344 T N -1.525 113.134 114.554 0.175 0.000 3.088 344 T HA 0.068 4.418 4.350 0.001 0.000 0.259 344 T C 1.078 175.933 174.700 0.259 0.000 1.122 344 T CA -0.087 62.092 62.100 0.132 0.000 1.095 344 T CB -0.160 68.737 68.868 0.049 0.000 0.930 344 T HN 0.050 nan 8.240 nan 0.000 0.508 345 L N 3.601 124.940 121.223 0.193 0.000 2.361 345 L HA 0.326 4.667 4.340 0.001 0.000 0.278 345 L C -1.921 174.963 176.870 0.023 0.000 1.113 345 L CA -2.146 52.761 54.840 0.113 0.000 0.849 345 L CB 0.550 42.629 42.059 0.033 0.000 1.155 345 L HN 0.103 nan 8.230 nan 0.000 0.452 346 P HA -0.008 nan 4.420 nan 0.000 0.271 346 P C -0.100 177.109 177.300 -0.153 0.000 1.244 346 P CA -0.318 62.603 63.100 -0.299 0.000 0.793 346 P CB 0.551 32.188 31.700 -0.105 0.000 0.984 347 T N 1.158 115.632 114.554 -0.133 0.000 2.913 347 T HA 0.174 4.524 4.350 0.001 0.000 0.297 347 T C -1.260 173.432 174.700 -0.013 0.000 1.029 347 T CA -1.871 60.207 62.100 -0.036 0.000 1.104 347 T CB -0.159 68.713 68.868 0.007 0.000 0.964 347 T HN 0.266 nan 8.240 nan 0.000 0.532 348 P HA -0.126 nan 4.420 nan 0.000 0.216 348 P C 0.858 178.169 177.300 0.019 0.000 1.154 348 P CA 1.293 64.397 63.100 0.008 0.000 0.865 348 P CB 0.083 31.787 31.700 0.006 0.000 0.789 349 E N -0.291 119.920 120.200 0.019 0.000 2.455 349 E HA -0.090 4.260 4.350 0.001 0.000 0.202 349 E C 1.883 178.533 176.600 0.083 0.000 1.045 349 E CA 1.159 57.578 56.400 0.030 0.000 0.872 349 E CB -0.830 28.882 29.700 0.020 0.000 0.792 349 E HN 0.313 nan 8.360 nan 0.000 0.542 350 A N 0.523 123.408 122.820 0.109 0.000 2.147 350 A HA 0.348 4.668 4.320 0.001 0.000 0.211 350 A C 2.241 179.947 177.584 0.205 0.000 1.160 350 A CA 0.651 52.835 52.037 0.244 0.000 0.781 350 A CB -0.205 18.876 19.000 0.135 0.000 0.842 350 A HN 0.271 nan 8.150 nan 0.000 0.475 351 A N 1.524 124.393 122.820 0.081 0.000 1.927 351 A HA -0.300 4.020 4.320 0.001 0.000 0.220 351 A C 1.909 179.499 177.584 0.009 0.000 1.185 351 A CA 2.132 54.196 52.037 0.045 0.000 0.639 351 A CB -0.786 18.223 19.000 0.015 0.000 0.820 351 A HN 0.812 nan 8.150 nan 0.000 0.451 352 E N -1.357 118.790 120.200 -0.088 0.000 2.284 352 E HA -0.154 4.196 4.350 0.001 0.000 0.200 352 E C 0.385 176.797 176.600 -0.314 0.000 1.008 352 E CA 0.844 57.092 56.400 -0.253 0.000 0.829 352 E CB -0.391 29.053 29.700 -0.427 0.000 0.744 352 E HN 0.599 nan 8.360 nan 0.000 0.491 353 F N 0.000 119.978 119.950 0.047 0.000 2.286 353 F HA 0.000 4.527 4.527 0.000 0.000 0.279 353 F CA 0.000 58.043 58.000 0.072 0.000 1.383 353 F CB 0.000 39.075 39.000 0.124 0.000 1.145 353 F HN 0.000 nan 8.300 nan 0.000 0.574