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 3d5q_1_C DATA FIRST_RESID 23 DATA SEQUENCE LNEEFRPEML QGKKVIVTGA SKGIGREMAY HLAKMGAHVV VTARSKETLQ DATA SEQUENCE KVVSHCLELG AASAHYIAGT MEDMTFAEQF VAQAGKLMGG LDMLILNHIT DATA SEQUENCE NTSLNLFHDD IHHVRKSMEV NFLSYVVLTV AALPMLKQSN GSIVVVSSLA DATA SEQUENCE GKVAYPMVAA YSASKFALDG FFSSIRKEYS VSRVNVSITL CVLGLIDTET DATA SEQUENCE AMKAVXXXXX XQAAPKEECA LEIIKGGALR QEEVYYDSSL WTTLLIRNPS DATA SEQUENCE RKILEFLYS 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.872 176.870 0.004 0.000 1.165 23 L CA 0.000 54.843 54.840 0.005 0.000 0.813 23 L CB 0.000 42.066 42.059 0.011 0.000 0.961 24 N N -0.529 118.172 118.700 0.002 0.000 2.412 24 N HA 0.039 4.781 4.740 0.002 0.000 0.184 24 N C 0.074 175.588 175.510 0.006 0.000 1.101 24 N CA 0.032 53.083 53.050 0.002 0.000 0.881 24 N CB 0.134 38.620 38.487 -0.002 0.000 0.969 24 N HN 0.434 nan 8.380 nan 0.000 0.459 25 E N 0.902 121.108 120.200 0.010 0.000 2.451 25 E HA 0.092 4.443 4.350 0.002 0.000 0.256 25 E C 0.067 176.683 176.600 0.026 0.000 1.294 25 E CA 0.394 56.801 56.400 0.012 0.000 1.005 25 E CB 0.455 30.162 29.700 0.011 0.000 0.990 25 E HN 0.180 nan 8.360 nan 0.000 0.505 26 E N -0.192 120.023 120.200 0.026 0.000 2.222 26 E HA 0.273 4.624 4.350 0.002 0.000 0.267 26 E C -0.818 175.829 176.600 0.078 0.000 0.963 26 E CA -0.863 55.570 56.400 0.054 0.000 0.837 26 E CB 1.152 30.874 29.700 0.036 0.000 1.183 26 E HN 0.317 nan 8.360 nan 0.000 0.403 27 F N 2.617 122.555 119.950 -0.019 0.000 2.399 27 F HA 0.240 4.768 4.527 0.002 0.000 0.342 27 F C 0.026 175.815 175.800 -0.018 0.000 1.106 27 F CA -0.190 57.796 58.000 -0.022 0.000 1.196 27 F CB 0.494 39.475 39.000 -0.032 0.000 1.163 27 F HN 0.322 nan 8.300 nan 0.000 0.547 28 R N 5.567 125.472 120.500 -0.992 0.000 2.604 28 R HA 0.428 4.769 4.340 0.002 0.000 0.281 28 R C -2.855 172.787 176.300 -1.095 0.000 1.020 28 R CA -1.867 53.763 56.100 -0.784 0.000 0.899 28 R CB 1.238 31.334 30.300 -0.339 0.000 1.205 28 R HN 0.277 nan 8.270 nan 0.000 0.450 29 P HA -0.219 nan 4.420 nan 0.000 0.218 29 P C 0.208 177.373 177.300 -0.225 0.000 1.150 29 P CA 1.474 64.407 63.100 -0.279 0.000 0.841 29 P CB 0.256 31.918 31.700 -0.064 0.000 0.784 30 E N -2.012 118.043 120.200 -0.241 0.000 2.427 30 E HA 0.017 4.368 4.350 0.002 0.000 0.196 30 E C 1.755 178.283 176.600 -0.120 0.000 1.028 30 E CA 0.484 56.802 56.400 -0.136 0.000 0.864 30 E CB -0.791 28.842 29.700 -0.112 0.000 0.813 30 E HN 0.295 nan 8.360 nan 0.000 0.514 31 M N -0.215 119.274 119.600 -0.185 0.000 2.435 31 M HA -0.122 4.359 4.480 0.002 0.000 0.262 31 M C 0.851 177.141 176.300 -0.016 0.000 1.065 31 M CA 0.884 56.124 55.300 -0.101 0.000 1.076 31 M CB 0.152 32.682 32.600 -0.117 0.000 1.403 31 M HN 0.122 nan 8.290 nan 0.000 0.454 32 L N -0.989 120.235 121.223 0.002 0.000 2.556 32 L HA 0.166 4.507 4.340 0.002 0.000 0.226 32 L C 0.956 177.841 176.870 0.025 0.000 1.089 32 L CA 0.512 55.379 54.840 0.045 0.000 0.864 32 L CB -0.729 41.385 42.059 0.093 0.000 1.067 32 L HN 0.304 nan 8.230 nan 0.000 0.477 33 Q N 0.673 120.472 119.800 -0.002 0.000 2.339 33 Q HA 0.086 4.428 4.340 0.002 0.000 0.308 33 Q C 1.189 177.189 176.000 -0.001 0.000 1.097 33 Q CA 1.072 56.867 55.803 -0.014 0.000 1.007 33 Q CB 0.190 28.913 28.738 -0.026 0.000 1.051 33 Q HN 0.539 nan 8.270 nan 0.000 0.381 34 G N 3.298 112.086 108.800 -0.019 0.000 2.184 34 G HA2 -0.252 3.709 3.960 0.002 0.000 0.264 34 G HA3 -0.252 3.709 3.960 0.002 0.000 0.264 34 G C -0.093 174.903 174.900 0.159 0.000 0.975 34 G CA 0.153 45.271 45.100 0.029 0.000 0.642 34 G HN 0.516 nan 8.290 nan 0.000 0.536 35 K N 0.464 120.928 120.400 0.105 0.000 2.258 35 K HA 0.334 4.655 4.320 0.002 0.000 0.264 35 K C 0.374 177.082 176.600 0.179 0.000 1.007 35 K CA 0.052 56.410 56.287 0.119 0.000 0.941 35 K CB 0.645 33.188 32.500 0.072 0.000 0.966 35 K HN 0.324 nan 8.250 nan 0.000 0.480 36 K N 1.434 121.909 120.400 0.126 0.000 2.292 36 K HA 0.283 4.604 4.320 0.002 0.000 0.270 36 K C -0.655 175.983 176.600 0.063 0.000 1.062 36 K CA -0.429 55.920 56.287 0.104 0.000 0.916 36 K CB 1.112 33.611 32.500 -0.000 0.000 1.166 36 K HN 0.158 nan 8.250 nan 0.000 0.458 37 V N 4.836 124.800 119.914 0.083 0.000 2.513 37 V HA 0.430 4.551 4.120 0.002 0.000 0.299 37 V C -0.019 176.112 176.094 0.063 0.000 1.035 37 V CA -0.895 61.443 62.300 0.063 0.000 0.889 37 V CB 1.561 33.428 31.823 0.073 0.000 0.988 37 V HN 0.643 nan 8.190 nan 0.000 0.440 38 I N 4.406 125.005 120.570 0.048 0.000 2.377 38 I HA 0.522 4.693 4.170 0.002 0.000 0.293 38 I C -0.788 175.384 176.117 0.092 0.000 0.987 38 I CA -0.726 60.623 61.300 0.083 0.000 1.185 38 I CB 1.962 40.001 38.000 0.065 0.000 1.341 38 I HN 0.281 nan 8.210 nan 0.000 0.455 39 V N 4.236 124.224 119.914 0.124 0.000 2.483 39 V HA 0.353 4.474 4.120 0.002 0.000 0.297 39 V C 0.295 176.451 176.094 0.102 0.000 1.027 39 V CA -0.634 61.718 62.300 0.086 0.000 0.855 39 V CB 1.660 33.522 31.823 0.064 0.000 0.995 39 V HN 0.882 nan 8.190 nan 0.000 0.424 40 T N 0.385 114.985 114.554 0.076 0.000 2.912 40 T HA 0.617 4.968 4.350 0.002 0.000 0.280 40 T C 0.943 175.693 174.700 0.083 0.000 0.989 40 T CA 0.181 62.313 62.100 0.053 0.000 0.995 40 T CB 1.469 70.387 68.868 0.083 0.000 1.077 40 T HN 2.077 nan 8.240 nan 0.000 0.531 41 G N 0.117 108.958 108.800 0.069 0.000 2.371 41 G HA2 0.007 3.968 3.960 0.002 0.000 0.299 41 G HA3 0.007 3.968 3.960 0.002 0.000 0.299 41 G C 0.653 175.576 174.900 0.040 0.000 1.014 41 G CA 0.094 45.250 45.100 0.094 0.000 1.097 41 G HN 1.501 nan 8.290 nan 0.000 0.512 42 A N -0.410 122.415 122.820 0.007 0.000 2.308 42 A HA 0.498 4.819 4.320 0.002 0.000 0.217 42 A C 2.320 179.870 177.584 -0.058 0.000 1.216 42 A CA 1.451 53.475 52.037 -0.021 0.000 0.864 42 A CB -0.171 18.831 19.000 0.003 0.000 0.902 42 A HN 1.369 nan 8.150 nan 0.000 0.499 43 S N 0.439 116.112 115.700 -0.045 0.000 2.368 43 S HA -0.006 4.465 4.470 0.002 0.000 0.224 43 S C 0.847 175.410 174.600 -0.062 0.000 1.029 43 S CA 0.990 59.156 58.200 -0.057 0.000 0.988 43 S CB -0.119 63.050 63.200 -0.051 0.000 0.838 43 S HN 0.621 nan 8.310 nan 0.000 0.462 44 K N -0.510 119.863 120.400 -0.045 0.000 2.283 44 K HA 0.671 4.992 4.320 0.002 0.000 0.257 44 K C 0.686 177.267 176.600 -0.032 0.000 1.066 44 K CA -0.690 55.573 56.287 -0.039 0.000 0.891 44 K CB 0.205 32.696 32.500 -0.015 0.000 1.438 44 K HN 0.197 nan 8.250 nan 0.000 0.464 45 G N 0.777 109.567 108.800 -0.017 0.000 2.582 45 G HA2 -0.322 3.639 3.960 0.002 0.000 0.288 45 G HA3 -0.322 3.639 3.960 0.002 0.000 0.288 45 G C 0.871 175.765 174.900 -0.009 0.000 1.247 45 G CA 0.409 45.510 45.100 0.002 0.000 0.972 45 G HN 0.584 nan 8.290 nan 0.000 0.557 46 I N 1.425 122.002 120.570 0.012 0.000 2.252 46 I HA -0.060 4.111 4.170 0.002 0.000 0.245 46 I C 3.118 179.229 176.117 -0.009 0.000 1.102 46 I CA 1.837 63.143 61.300 0.010 0.000 1.385 46 I CB -1.117 36.897 38.000 0.024 0.000 1.064 46 I HN 0.645 nan 8.210 nan 0.000 0.414 47 G N 1.249 110.045 108.800 -0.008 0.000 2.440 47 G HA2 -0.290 3.671 3.960 0.002 0.000 0.218 47 G HA3 -0.290 3.671 3.960 0.002 0.000 0.218 47 G C 1.789 176.644 174.900 -0.076 0.000 1.154 47 G CA 0.961 46.052 45.100 -0.015 0.000 0.767 47 G HN 0.331 nan 8.290 nan 0.000 0.552 48 R N 0.203 120.619 120.500 -0.140 0.000 2.082 48 R HA -0.087 4.255 4.340 0.002 0.000 0.228 48 R C 2.466 178.520 176.300 -0.410 0.000 1.140 48 R CA 1.679 57.578 56.100 -0.335 0.000 0.920 48 R CB -0.407 29.670 30.300 -0.371 0.000 0.828 48 R HN 0.154 nan 8.270 nan 0.000 0.430 49 E N 0.607 120.656 120.200 -0.252 0.000 2.217 49 E HA -0.321 4.030 4.350 0.002 0.000 0.219 49 E C 1.974 178.591 176.600 0.028 0.000 1.070 49 E CA 2.279 58.623 56.400 -0.094 0.000 0.889 49 E CB -0.420 29.301 29.700 0.035 0.000 0.768 49 E HN 0.542 nan 8.360 nan 0.000 0.465 50 M N -0.364 119.268 119.600 0.053 0.000 2.117 50 M HA -0.139 4.342 4.480 0.002 0.000 0.262 50 M C 2.430 178.784 176.300 0.089 0.000 1.065 50 M CA 1.527 56.897 55.300 0.116 0.000 1.114 50 M CB -0.371 32.256 32.600 0.044 0.000 1.361 50 M HN 0.118 nan 8.290 nan 0.000 0.408 51 A N 0.032 122.846 122.820 -0.010 0.000 1.883 51 A HA -0.198 4.123 4.320 0.002 0.000 0.217 51 A C 1.851 179.519 177.584 0.141 0.000 1.186 51 A CA 1.604 53.656 52.037 0.025 0.000 0.624 51 A CB -1.032 17.934 19.000 -0.057 0.000 0.822 51 A HN 0.430 nan 8.150 nan 0.000 0.444 52 Y N -0.048 120.267 120.300 0.024 0.000 2.145 52 Y HA -0.192 4.359 4.550 0.002 0.000 0.286 52 Y C 2.662 178.532 175.900 -0.050 0.000 1.145 52 Y CA 0.933 59.016 58.100 -0.028 0.000 1.148 52 Y CB -1.337 37.092 38.460 -0.051 0.000 0.981 52 Y HN 0.460 nan 8.280 nan 0.000 0.507 53 H N -0.103 119.079 119.070 0.188 0.000 2.265 53 H HA -0.178 4.379 4.556 0.002 0.000 0.295 53 H C 2.462 177.847 175.328 0.095 0.000 1.084 53 H CA 1.971 58.087 56.048 0.113 0.000 1.261 53 H CB -0.747 29.055 29.762 0.066 0.000 1.360 53 H HN 0.282 nan 8.280 nan 0.000 0.487 54 L N 0.303 121.656 121.223 0.217 0.000 2.043 54 L HA -0.239 4.102 4.340 0.002 0.000 0.212 54 L C 2.984 179.912 176.870 0.096 0.000 1.075 54 L CA 1.167 56.090 54.840 0.138 0.000 0.752 54 L CB -0.623 41.504 42.059 0.113 0.000 0.891 54 L HN 0.234 nan 8.230 nan 0.000 0.432 55 A N -0.242 122.638 122.820 0.101 0.000 1.859 55 A HA -0.262 4.059 4.320 0.002 0.000 0.217 55 A C 2.396 179.987 177.584 0.011 0.000 1.198 55 A CA 1.909 53.973 52.037 0.045 0.000 0.629 55 A CB -0.556 18.471 19.000 0.046 0.000 0.830 55 A HN 0.230 nan 8.150 nan 0.000 0.446 56 K N -0.832 119.582 120.400 0.025 0.000 2.113 56 K HA -0.127 4.194 4.320 0.002 0.000 0.208 56 K C 1.725 178.341 176.600 0.027 0.000 1.047 56 K CA 1.808 58.103 56.287 0.014 0.000 0.928 56 K CB -0.314 32.213 32.500 0.044 0.000 0.716 56 K HN 0.644 nan 8.250 nan 0.000 0.446 57 M N -0.498 119.135 119.600 0.056 0.000 2.561 57 M HA 0.079 4.560 4.480 0.002 0.000 0.238 57 M C 0.599 176.903 176.300 0.006 0.000 1.131 57 M CA 0.419 55.746 55.300 0.045 0.000 1.046 57 M CB 0.384 33.036 32.600 0.087 0.000 1.532 57 M HN 0.180 nan 8.290 nan 0.000 0.497 58 G N 1.985 110.777 108.800 -0.014 0.000 2.359 58 G HA2 -0.113 3.848 3.960 0.002 0.000 0.298 58 G HA3 -0.113 3.848 3.960 0.002 0.000 0.298 58 G C -0.066 174.783 174.900 -0.085 0.000 1.030 58 G CA 0.168 45.232 45.100 -0.059 0.000 1.149 58 G HN 0.668 nan 8.290 nan 0.000 0.512 59 A N 1.047 123.833 122.820 -0.058 0.000 2.261 59 A HA 0.836 5.157 4.320 0.002 0.000 0.323 59 A C 0.367 177.873 177.584 -0.131 0.000 1.107 59 A CA -0.736 51.267 52.037 -0.057 0.000 0.883 59 A CB 0.698 19.721 19.000 0.039 0.000 1.251 59 A HN 0.556 nan 8.150 nan 0.000 0.502 60 H N -0.141 118.953 119.070 0.039 0.000 2.548 60 H HA 0.430 4.987 4.556 0.002 0.000 0.331 60 H C -0.336 175.027 175.328 0.059 0.000 1.093 60 H CA 0.156 56.235 56.048 0.050 0.000 1.367 60 H CB 1.153 30.938 29.762 0.038 0.000 1.455 60 H HN 0.573 nan 8.280 nan 0.000 0.519 61 V N 0.795 120.819 119.914 0.182 0.000 2.709 61 V HA 0.551 4.672 4.120 0.002 0.000 0.308 61 V C -0.570 175.628 176.094 0.173 0.000 1.062 61 V CA -0.809 61.580 62.300 0.149 0.000 0.901 61 V CB 1.742 33.640 31.823 0.125 0.000 1.003 61 V HN 0.409 nan 8.190 nan 0.000 0.425 62 V N 5.362 125.371 119.914 0.158 0.000 2.487 62 V HA 0.712 4.833 4.120 0.002 0.000 0.298 62 V C 0.033 176.289 176.094 0.271 0.000 1.028 62 V CA -0.302 62.120 62.300 0.203 0.000 0.860 62 V CB 1.708 33.593 31.823 0.103 0.000 0.991 62 V HN 1.148 nan 8.190 nan 0.000 0.427 63 V N 1.671 121.764 119.914 0.298 0.000 2.628 63 V HA 0.950 5.071 4.120 0.002 0.000 0.306 63 V C -0.316 175.937 176.094 0.264 0.000 1.045 63 V CA -0.255 62.193 62.300 0.246 0.000 0.905 63 V CB 1.757 33.679 31.823 0.165 0.000 0.997 63 V HN 0.848 nan 8.190 nan 0.000 0.436 64 T N 1.800 116.417 114.554 0.104 0.000 2.883 64 T HA 0.949 5.300 4.350 0.002 0.000 0.296 64 T C -0.520 174.128 174.700 -0.086 0.000 1.117 64 T CA 0.399 62.463 62.100 -0.061 0.000 1.006 64 T CB 1.704 70.203 68.868 -0.615 0.000 1.191 64 T HN 2.442 nan 8.240 nan 0.000 0.508 65 A N 1.867 124.629 122.820 -0.097 0.000 2.330 65 A HA 0.471 4.792 4.320 0.002 0.000 0.294 65 A C 0.178 177.690 177.584 -0.121 0.000 1.004 65 A CA -0.397 51.582 52.037 -0.097 0.000 0.569 65 A CB -0.003 18.962 19.000 -0.059 0.000 1.464 65 A HN 0.771 nan 8.150 nan 0.000 0.565 66 R N 0.248 120.680 120.500 -0.114 0.000 2.140 66 R HA 0.154 4.495 4.340 0.002 0.000 0.213 66 R C 0.361 176.594 176.300 -0.112 0.000 1.059 66 R CA 1.109 57.129 56.100 -0.133 0.000 1.000 66 R CB 0.001 30.236 30.300 -0.109 0.000 0.910 66 R HN 0.488 nan 8.270 nan 0.000 0.455 67 S N 2.483 118.122 115.700 -0.102 0.000 3.829 67 S HA 0.011 4.482 4.470 0.002 0.000 0.250 67 S C 0.979 175.478 174.600 -0.167 0.000 1.263 67 S CA -0.015 58.121 58.200 -0.107 0.000 0.955 67 S CB 0.400 63.547 63.200 -0.090 0.000 1.611 67 S HN 0.258 nan 8.310 nan 0.000 0.483 68 K N 2.654 122.960 120.400 -0.157 0.000 2.071 68 K HA -0.291 4.030 4.320 0.002 0.000 0.217 68 K C 1.701 178.103 176.600 -0.330 0.000 1.054 68 K CA 2.137 58.286 56.287 -0.230 0.000 0.937 68 K CB -0.125 32.341 32.500 -0.056 0.000 0.719 68 K HN 0.446 nan 8.250 nan 0.000 0.454 69 E N -0.709 119.389 120.200 -0.171 0.000 2.299 69 E HA -0.035 4.316 4.350 0.002 0.000 0.193 69 E C 1.442 177.964 176.600 -0.129 0.000 0.998 69 E CA 1.256 57.582 56.400 -0.124 0.000 0.851 69 E CB 0.247 29.912 29.700 -0.057 0.000 0.795 69 E HN 0.403 nan 8.360 nan 0.000 0.492 70 T N 0.203 114.673 114.554 -0.140 0.000 2.937 70 T HA 0.035 4.386 4.350 0.002 0.000 0.260 70 T C 1.694 176.317 174.700 -0.129 0.000 1.051 70 T CA 0.467 62.506 62.100 -0.102 0.000 1.141 70 T CB -0.042 68.779 68.868 -0.078 0.000 0.879 70 T HN 0.102 nan 8.240 nan 0.000 0.459 71 L N 1.077 122.151 121.223 -0.248 0.000 2.017 71 L HA -0.142 4.199 4.340 0.002 0.000 0.208 71 L C 2.874 179.606 176.870 -0.230 0.000 1.073 71 L CA 1.234 55.903 54.840 -0.285 0.000 0.745 71 L CB -0.489 41.263 42.059 -0.511 0.000 0.894 71 L HN 0.193 nan 8.230 nan 0.000 0.432 72 Q N 0.550 120.111 119.800 -0.399 0.000 2.217 72 Q HA -0.235 4.107 4.340 0.002 0.000 0.209 72 Q C 1.964 178.003 176.000 0.066 0.000 0.988 72 Q CA 1.767 57.569 55.803 -0.003 0.000 0.878 72 Q CB -0.032 28.738 28.738 0.055 0.000 0.909 72 Q HN 0.331 nan 8.270 nan 0.000 0.424 73 K N -0.970 119.441 120.400 0.018 0.000 2.186 73 K HA 0.047 4.369 4.320 0.002 0.000 0.202 73 K C 2.096 178.776 176.600 0.133 0.000 1.052 73 K CA 0.964 57.288 56.287 0.062 0.000 0.965 73 K CB -0.220 32.298 32.500 0.030 0.000 0.746 73 K HN 0.123 nan 8.250 nan 0.000 0.457 74 V N 1.728 121.721 119.914 0.132 0.000 2.343 74 V HA -0.195 3.926 4.120 0.002 0.000 0.247 74 V C 2.534 178.803 176.094 0.292 0.000 1.051 74 V CA 1.281 63.729 62.300 0.246 0.000 1.036 74 V CB -0.429 31.455 31.823 0.101 0.000 0.654 74 V HN -0.042 nan 8.190 nan 0.000 0.451 75 V N -0.114 119.915 119.914 0.192 0.000 2.233 75 V HA -0.275 3.846 4.120 0.002 0.000 0.247 75 V C 2.603 178.769 176.094 0.121 0.000 1.050 75 V CA 2.482 64.879 62.300 0.163 0.000 1.010 75 V CB -0.839 31.090 31.823 0.176 0.000 0.637 75 V HN 0.560 nan 8.190 nan 0.000 0.444 76 S N -0.981 114.787 115.700 0.114 0.000 2.372 76 S HA -0.330 4.141 4.470 0.002 0.000 0.227 76 S C 1.979 176.628 174.600 0.083 0.000 1.044 76 S CA 2.219 60.466 58.200 0.078 0.000 1.050 76 S CB -0.548 62.697 63.200 0.076 0.000 0.901 76 S HN 0.798 nan 8.310 nan 0.000 0.447 77 H N 0.085 119.172 119.070 0.029 0.000 2.456 77 H HA -0.011 4.546 4.556 0.002 0.000 0.296 77 H C 2.087 177.370 175.328 -0.075 0.000 1.079 77 H CA 1.179 57.188 56.048 -0.065 0.000 1.322 77 H CB -0.588 29.080 29.762 -0.158 0.000 1.388 77 H HN 0.382 nan 8.280 nan 0.000 0.538 78 C N -0.254 119.049 119.300 0.005 0.000 2.440 78 C HA -0.040 4.421 4.460 0.002 0.000 0.278 78 C C 2.865 177.798 174.990 -0.096 0.000 1.295 78 C CA 0.639 59.644 59.018 -0.022 0.000 1.738 78 C CB -1.015 26.795 27.740 0.116 0.000 1.987 78 C HN 0.550 nan 8.230 nan 0.000 0.492 79 L N 0.604 121.787 121.223 -0.067 0.000 2.017 79 L HA -0.182 4.159 4.340 0.002 0.000 0.208 79 L C 2.542 179.347 176.870 -0.108 0.000 1.073 79 L CA 1.720 56.517 54.840 -0.071 0.000 0.745 79 L CB -0.834 41.198 42.059 -0.045 0.000 0.894 79 L HN 0.323 nan 8.230 nan 0.000 0.432 80 E N 0.322 120.437 120.200 -0.142 0.000 2.118 80 E HA -0.203 4.148 4.350 0.002 0.000 0.195 80 E C 2.220 178.695 176.600 -0.209 0.000 0.992 80 E CA 1.059 57.366 56.400 -0.155 0.000 0.804 80 E CB -0.199 29.419 29.700 -0.136 0.000 0.741 80 E HN 0.410 nan 8.360 nan 0.000 0.458 81 L N -0.885 120.145 121.223 -0.323 0.000 2.376 81 L HA 0.057 4.398 4.340 0.002 0.000 0.219 81 L C 0.961 177.742 176.870 -0.148 0.000 1.133 81 L CA 0.555 55.227 54.840 -0.279 0.000 0.816 81 L CB -0.176 41.661 42.059 -0.370 0.000 0.933 81 L HN 0.339 nan 8.230 nan 0.000 0.449 82 G N 0.366 109.093 108.800 -0.122 0.000 2.683 82 G HA2 -0.043 3.918 3.960 0.002 0.000 0.234 82 G HA3 -0.043 3.918 3.960 0.002 0.000 0.234 82 G C -0.025 174.831 174.900 -0.073 0.000 1.135 82 G CA -0.291 44.760 45.100 -0.082 0.000 0.975 82 G HN 0.408 nan 8.290 nan 0.000 0.511 83 A N 0.242 123.019 122.820 -0.071 0.000 2.354 83 A HA 0.904 5.225 4.320 0.002 0.000 0.269 83 A C 1.737 179.256 177.584 -0.108 0.000 1.109 83 A CA 0.705 52.702 52.037 -0.067 0.000 0.800 83 A CB 0.754 19.736 19.000 -0.029 0.000 1.045 83 A HN 2.006 nan 8.150 nan 0.000 0.489 84 A N 1.942 124.639 122.820 -0.205 0.000 2.042 84 A HA 0.194 4.515 4.320 0.002 0.000 0.222 84 A C 1.048 178.512 177.584 -0.198 0.000 1.167 84 A CA 2.038 53.854 52.037 -0.369 0.000 0.649 84 A CB -0.794 17.594 19.000 -1.021 0.000 0.809 84 A HN 2.316 nan 8.150 nan 0.000 0.457 85 S N -4.877 110.776 115.700 -0.078 0.000 2.735 85 S HA 0.557 5.029 4.470 0.002 0.000 0.279 85 S C -0.906 173.750 174.600 0.093 0.000 0.989 85 S CA -0.360 57.883 58.200 0.072 0.000 0.883 85 S CB 0.343 63.708 63.200 0.275 0.000 1.117 85 S HN 1.894 nan 8.310 nan 0.000 0.458 86 A N 1.591 124.433 122.820 0.037 0.000 2.465 86 A HA 0.815 5.136 4.320 0.002 0.000 0.292 86 A C -1.141 176.372 177.584 -0.118 0.000 1.041 86 A CA -0.563 51.500 52.037 0.043 0.000 0.718 86 A CB 1.045 20.065 19.000 0.034 0.000 1.266 86 A HN 0.843 nan 8.150 nan 0.000 0.403 87 H N 0.496 119.632 119.070 0.109 0.000 2.894 87 H HA 0.611 5.168 4.556 0.002 0.000 0.368 87 H C -1.530 173.905 175.328 0.179 0.000 1.181 87 H CA -0.170 55.930 56.048 0.087 0.000 1.146 87 H CB 2.339 32.115 29.762 0.023 0.000 1.839 87 H HN 0.822 nan 8.280 nan 0.000 0.557 88 Y N -0.204 120.239 120.300 0.239 0.000 2.499 88 Y HA 0.698 5.249 4.550 0.002 0.000 0.347 88 Y C -1.538 174.503 175.900 0.234 0.000 0.987 88 Y CA -1.341 56.883 58.100 0.208 0.000 1.044 88 Y CB 1.127 39.666 38.460 0.132 0.000 1.245 88 Y HN 0.409 nan 8.280 nan 0.000 0.461 89 I N 3.472 124.378 120.570 0.560 0.000 2.512 89 I HA 0.649 4.820 4.170 0.002 0.000 0.287 89 I C -0.588 175.801 176.117 0.453 0.000 1.069 89 I CA -1.261 60.336 61.300 0.495 0.000 1.056 89 I CB 1.971 40.306 38.000 0.558 0.000 1.229 89 I HN 0.946 nan 8.210 nan 0.000 0.429 90 A N 4.520 127.573 122.820 0.388 0.000 2.331 90 A HA 0.918 5.239 4.320 0.002 0.000 0.283 90 A C 0.289 177.780 177.584 -0.155 0.000 1.142 90 A CA 0.105 52.209 52.037 0.113 0.000 0.812 90 A CB 0.649 19.702 19.000 0.089 0.000 1.074 90 A HN 0.959 nan 8.150 nan 0.000 0.497 91 G N -0.627 107.891 108.800 -0.470 0.000 2.430 91 G HA2 0.524 4.485 3.960 0.002 0.000 0.300 91 G HA3 0.524 4.485 3.960 0.002 0.000 0.300 91 G C -0.952 173.483 174.900 -0.775 0.000 1.330 91 G CA 0.265 44.622 45.100 -1.239 0.000 0.813 91 G HN 1.090 nan 8.290 nan 0.000 0.487 92 T N 0.296 114.408 114.554 -0.736 0.000 2.812 92 T HA 0.443 4.794 4.350 0.002 0.000 0.282 92 T C 0.975 175.614 174.700 -0.103 0.000 0.990 92 T CA -0.608 61.320 62.100 -0.287 0.000 0.960 92 T CB 0.974 69.742 68.868 -0.167 0.000 0.948 92 T HN 0.316 nan 8.240 nan 0.000 0.438 93 M N 3.397 122.990 119.600 -0.012 0.000 2.691 93 M HA 0.122 4.603 4.480 0.002 0.000 0.227 93 M C 1.259 177.643 176.300 0.139 0.000 1.120 93 M CA 0.635 55.989 55.300 0.089 0.000 1.034 93 M CB -0.902 31.662 32.600 -0.060 0.000 1.675 93 M HN 0.741 nan 8.290 nan 0.000 0.514 94 E N -0.421 119.833 120.200 0.091 0.000 2.371 94 E HA -0.063 4.288 4.350 0.002 0.000 0.194 94 E C 0.327 176.981 176.600 0.090 0.000 1.012 94 E CA 0.180 56.633 56.400 0.090 0.000 0.860 94 E CB 0.185 29.926 29.700 0.068 0.000 0.811 94 E HN 0.269 nan 8.360 nan 0.000 0.502 95 D N 0.852 121.316 120.400 0.106 0.000 2.441 95 D HA 0.040 4.681 4.640 0.002 0.000 0.221 95 D C 0.992 177.391 176.300 0.164 0.000 1.156 95 D CA -0.159 53.917 54.000 0.128 0.000 0.896 95 D CB 0.662 41.542 40.800 0.133 0.000 1.028 95 D HN -0.132 nan 8.370 nan 0.000 0.509 96 M N 1.833 121.499 119.600 0.109 0.000 2.202 96 M HA -0.134 4.347 4.480 0.002 0.000 0.262 96 M C 1.750 178.101 176.300 0.085 0.000 1.063 96 M CA 1.152 56.504 55.300 0.086 0.000 1.097 96 M CB -1.215 31.416 32.600 0.051 0.000 1.382 96 M HN 0.286 nan 8.290 nan 0.000 0.413 97 T N 0.728 115.340 114.554 0.098 0.000 2.674 97 T HA -0.151 4.200 4.350 0.002 0.000 0.265 97 T C 1.539 176.307 174.700 0.115 0.000 1.039 97 T CA 1.357 63.511 62.100 0.089 0.000 1.150 97 T CB -0.575 68.347 68.868 0.090 0.000 0.864 97 T HN 0.367 nan 8.240 nan 0.000 0.427 98 F N 2.528 122.499 119.950 0.036 0.000 2.147 98 F HA -0.173 4.355 4.527 0.002 0.000 0.301 98 F C 2.327 178.174 175.800 0.078 0.000 1.084 98 F CA 1.152 59.179 58.000 0.044 0.000 1.268 98 F CB -0.661 38.346 39.000 0.012 0.000 1.009 98 F HN 0.147 nan 8.300 nan 0.000 0.486 99 A N 0.073 122.818 122.820 -0.125 0.000 1.929 99 A HA -0.115 4.206 4.320 0.002 0.000 0.216 99 A C 2.097 179.623 177.584 -0.096 0.000 1.176 99 A CA 1.415 53.336 52.037 -0.193 0.000 0.628 99 A CB -0.760 18.239 19.000 -0.001 0.000 0.816 99 A HN 0.580 nan 8.150 nan 0.000 0.444 100 E N 0.018 120.189 120.200 -0.048 0.000 2.038 100 E HA -0.259 4.092 4.350 0.002 0.000 0.195 100 E C 2.159 178.719 176.600 -0.067 0.000 1.000 100 E CA 1.563 57.942 56.400 -0.036 0.000 0.803 100 E CB -0.303 29.390 29.700 -0.012 0.000 0.750 100 E HN 0.737 nan 8.360 nan 0.000 0.448 101 Q N -0.191 119.563 119.800 -0.076 0.000 2.297 101 Q HA -0.119 4.223 4.340 0.002 0.000 0.204 101 Q C 1.931 177.861 176.000 -0.117 0.000 0.962 101 Q CA 0.757 56.515 55.803 -0.074 0.000 0.879 101 Q CB -0.132 28.595 28.738 -0.019 0.000 0.947 101 Q HN 0.257 nan 8.270 nan 0.000 0.462 102 F N 0.506 120.226 119.950 -0.383 0.000 2.186 102 F HA -0.151 4.377 4.527 0.002 0.000 0.299 102 F C 1.784 177.451 175.800 -0.222 0.000 1.090 102 F CA 0.867 58.622 58.000 -0.409 0.000 1.307 102 F CB -0.147 38.408 39.000 -0.741 0.000 1.019 102 F HN -0.216 nan 8.300 nan 0.000 0.489 103 V N 0.758 120.462 119.914 -0.350 0.000 2.307 103 V HA -0.235 3.887 4.120 0.002 0.000 0.245 103 V C 2.818 178.730 176.094 -0.304 0.000 1.045 103 V CA 1.646 63.720 62.300 -0.377 0.000 1.024 103 V CB -1.572 30.153 31.823 -0.163 0.000 0.651 103 V HN 0.477 nan 8.190 nan 0.000 0.449 104 A N -0.130 122.571 122.820 -0.198 0.000 1.859 104 A HA -0.387 3.934 4.320 0.002 0.000 0.218 104 A C 2.196 179.673 177.584 -0.179 0.000 1.209 104 A CA 2.752 54.699 52.037 -0.150 0.000 0.639 104 A CB -0.836 18.104 19.000 -0.100 0.000 0.835 104 A HN 0.539 nan 8.150 nan 0.000 0.450 105 Q N -0.365 119.321 119.800 -0.189 0.000 2.061 105 Q HA -0.085 4.256 4.340 0.002 0.000 0.204 105 Q C 2.063 177.919 176.000 -0.240 0.000 0.984 105 Q CA 2.552 58.250 55.803 -0.175 0.000 0.846 105 Q CB -0.747 27.923 28.738 -0.113 0.000 0.902 105 Q HN 0.597 nan 8.270 nan 0.000 0.421 106 A N -0.502 122.087 122.820 -0.386 0.000 1.933 106 A HA -0.028 4.294 4.320 0.002 0.000 0.218 106 A C 2.200 179.622 177.584 -0.271 0.000 1.175 106 A CA 1.551 53.349 52.037 -0.399 0.000 0.628 106 A CB -1.157 17.416 19.000 -0.712 0.000 0.814 106 A HN 0.537 nan 8.150 nan 0.000 0.444 107 G N -1.021 107.630 108.800 -0.247 0.000 2.744 107 G HA2 -0.039 3.922 3.960 0.002 0.000 0.211 107 G HA3 -0.039 3.922 3.960 0.002 0.000 0.211 107 G C 1.509 176.313 174.900 -0.160 0.000 1.143 107 G CA 0.721 45.713 45.100 -0.180 0.000 0.788 107 G HN 0.570 nan 8.290 nan 0.000 0.534 108 K N -0.430 119.868 120.400 -0.170 0.000 2.166 108 K HA 0.220 4.541 4.320 0.002 0.000 0.201 108 K C 2.166 178.662 176.600 -0.174 0.000 1.052 108 K CA 0.174 56.370 56.287 -0.150 0.000 0.969 108 K CB -0.067 32.352 32.500 -0.135 0.000 0.761 108 K HN 0.213 nan 8.250 nan 0.000 0.459 109 L N 0.414 121.508 121.223 -0.215 0.000 2.291 109 L HA -0.029 4.312 4.340 0.002 0.000 0.214 109 L C 2.066 178.811 176.870 -0.209 0.000 1.120 109 L CA 1.039 55.709 54.840 -0.283 0.000 0.799 109 L CB -0.022 41.791 42.059 -0.410 0.000 0.925 109 L HN 0.182 nan 8.230 nan 0.000 0.446 110 M N -1.585 117.904 119.600 -0.185 0.000 2.331 110 M HA 0.298 4.779 4.480 0.002 0.000 0.266 110 M C 0.992 177.144 176.300 -0.246 0.000 1.055 110 M CA 0.394 55.560 55.300 -0.224 0.000 1.048 110 M CB 0.812 33.316 32.600 -0.160 0.000 1.460 110 M HN 0.206 nan 8.290 nan 0.000 0.519 111 G N 2.205 110.898 108.800 -0.178 0.000 2.333 111 G HA2 0.027 3.988 3.960 0.002 0.000 0.296 111 G HA3 0.027 3.988 3.960 0.002 0.000 0.296 111 G C 0.306 175.128 174.900 -0.129 0.000 1.059 111 G CA 0.269 45.283 45.100 -0.144 0.000 1.050 111 G HN 0.868 nan 8.290 nan 0.000 0.508 112 G N -1.544 107.184 108.800 -0.120 0.000 2.298 112 G HA2 0.506 4.467 3.960 0.002 0.000 0.309 112 G HA3 0.506 4.467 3.960 0.002 0.000 0.309 112 G C -1.133 173.713 174.900 -0.090 0.000 1.279 112 G CA -0.105 44.938 45.100 -0.096 0.000 1.042 112 G HN 1.946 nan 8.290 nan 0.000 0.480 113 L N -0.423 120.761 121.223 -0.065 0.000 2.666 113 L HA 0.623 4.964 4.340 0.002 0.000 0.259 113 L C -0.370 176.484 176.870 -0.026 0.000 0.919 113 L CA -0.291 54.520 54.840 -0.048 0.000 0.927 113 L CB 1.896 43.920 42.059 -0.059 0.000 1.423 113 L HN 0.686 nan 8.230 nan 0.000 0.426 114 D N 3.384 123.780 120.400 -0.007 0.000 2.431 114 D HA 0.213 4.854 4.640 0.002 0.000 0.227 114 D C -0.059 176.247 176.300 0.009 0.000 1.030 114 D CA 0.672 54.675 54.000 0.005 0.000 0.897 114 D CB 0.931 41.744 40.800 0.021 0.000 1.058 114 D HN 0.487 nan 8.370 nan 0.000 0.500 115 M N 1.422 121.028 119.600 0.011 0.000 2.238 115 M HA 0.297 4.778 4.480 0.002 0.000 0.278 115 M C -2.226 174.078 176.300 0.006 0.000 1.040 115 M CA -0.675 54.632 55.300 0.012 0.000 0.969 115 M CB 2.510 35.123 32.600 0.022 0.000 1.694 115 M HN -0.201 nan 8.290 nan 0.000 0.472 116 L N 6.924 128.147 121.223 -0.001 0.000 2.276 116 L HA 0.613 4.955 4.340 0.002 0.000 0.286 116 L C -1.462 175.385 176.870 -0.038 0.000 1.024 116 L CA -0.078 54.757 54.840 -0.008 0.000 0.826 116 L CB 0.956 43.015 42.059 -0.001 0.000 1.211 116 L HN 0.705 nan 8.230 nan 0.000 0.422 117 I N 6.848 127.400 120.570 -0.031 0.000 2.307 117 I HA 0.222 4.393 4.170 0.002 0.000 0.287 117 I C -0.559 175.492 176.117 -0.110 0.000 1.054 117 I CA -0.423 60.840 61.300 -0.061 0.000 1.218 117 I CB 0.706 38.693 38.000 -0.022 0.000 1.398 117 I HN 0.443 nan 8.210 nan 0.000 0.475 118 L N 6.669 127.742 121.223 -0.251 0.000 2.268 118 L HA 0.307 4.648 4.340 0.002 0.000 0.289 118 L C 1.006 177.636 176.870 -0.400 0.000 1.064 118 L CA 0.012 54.510 54.840 -0.571 0.000 0.824 118 L CB 0.281 41.662 42.059 -1.130 0.000 1.202 118 L HN 0.688 nan 8.230 nan 0.000 0.433 119 N N 1.927 120.549 118.700 -0.131 0.000 2.211 119 N HA -0.048 4.693 4.740 0.002 0.000 0.216 119 N C 0.353 175.976 175.510 0.189 0.000 1.240 119 N CA -0.355 52.742 53.050 0.078 0.000 0.895 119 N CB 0.687 39.207 38.487 0.055 0.000 1.102 119 N HN 0.699 nan 8.380 nan 0.000 0.498 120 H N 1.573 120.756 119.070 0.190 0.000 2.690 120 H HA 0.327 4.884 4.556 0.002 0.000 0.365 120 H C 0.223 175.707 175.328 0.261 0.000 1.142 120 H CA -0.001 56.164 56.048 0.195 0.000 1.417 120 H CB 0.911 30.757 29.762 0.139 0.000 1.446 120 H HN 0.157 nan 8.280 nan 0.000 0.599 121 I N -1.093 119.596 120.570 0.198 0.000 2.865 121 I HA 0.364 4.535 4.170 0.002 0.000 0.302 121 I C 0.005 176.231 176.117 0.181 0.000 1.140 121 I CA -1.190 60.194 61.300 0.139 0.000 1.021 121 I CB 2.404 40.511 38.000 0.179 0.000 1.233 121 I HN 0.496 nan 8.210 nan 0.000 0.427 122 T N 2.378 117.025 114.554 0.155 0.000 2.913 122 T HA 0.123 4.474 4.350 0.002 0.000 0.297 122 T C 0.076 174.878 174.700 0.170 0.000 1.029 122 T CA -0.117 62.074 62.100 0.151 0.000 1.104 122 T CB 0.245 69.185 68.868 0.120 0.000 0.964 122 T HN 0.778 nan 8.240 nan 0.000 0.532 123 N N 1.867 120.660 118.700 0.156 0.000 2.492 123 N HA 0.211 4.953 4.740 0.002 0.000 0.262 123 N C 0.024 175.672 175.510 0.230 0.000 1.202 123 N CA -0.112 53.027 53.050 0.150 0.000 0.926 123 N CB 0.471 39.017 38.487 0.098 0.000 1.078 123 N HN 0.758 nan 8.380 nan 0.000 0.454 124 T N -0.501 114.168 114.554 0.191 0.000 2.831 124 T HA 0.579 4.930 4.350 0.002 0.000 0.287 124 T C -0.678 174.034 174.700 0.020 0.000 1.070 124 T CA -0.814 61.397 62.100 0.185 0.000 1.010 124 T CB 1.573 70.635 68.868 0.322 0.000 1.264 124 T HN 0.294 nan 8.240 nan 0.000 0.532 125 S N -0.158 115.511 115.700 -0.051 0.000 2.599 125 S HA 0.603 5.074 4.470 0.002 0.000 0.294 125 S C -0.608 173.966 174.600 -0.043 0.000 1.094 125 S CA -0.889 57.279 58.200 -0.052 0.000 0.931 125 S CB 1.113 64.271 63.200 -0.071 0.000 1.093 125 S HN 0.717 nan 8.310 nan 0.000 0.488 126 L N 3.951 125.153 121.223 -0.035 0.000 2.530 126 L HA 0.298 4.640 4.340 0.002 0.000 0.273 126 L C 0.195 177.042 176.870 -0.038 0.000 1.141 126 L CA 0.145 54.968 54.840 -0.029 0.000 0.905 126 L CB -0.356 41.691 42.059 -0.020 0.000 1.202 126 L HN 0.658 nan 8.230 nan 0.000 0.473 127 N N 3.950 122.628 118.700 -0.037 0.000 2.555 127 N HA 0.239 4.980 4.740 0.002 0.000 0.265 127 N C -1.297 174.182 175.510 -0.051 0.000 1.135 127 N CA -0.831 52.189 53.050 -0.050 0.000 0.925 127 N CB 1.297 39.749 38.487 -0.058 0.000 1.662 127 N HN 0.308 nan 8.380 nan 0.000 0.489 128 L N 1.340 122.498 121.223 -0.109 0.000 2.416 128 L HA 0.270 4.611 4.340 0.002 0.000 0.272 128 L C 0.132 176.887 176.870 -0.191 0.000 1.161 128 L CA -0.605 54.132 54.840 -0.172 0.000 0.845 128 L CB 0.110 41.989 42.059 -0.301 0.000 1.119 128 L HN 0.542 nan 8.230 nan 0.000 0.464 129 F N 3.246 123.064 119.950 -0.219 0.000 2.439 129 F HA 0.153 4.682 4.527 0.002 0.000 0.356 129 F C 0.952 176.646 175.800 -0.176 0.000 1.161 129 F CA 0.089 58.006 58.000 -0.140 0.000 1.151 129 F CB 0.149 39.113 39.000 -0.059 0.000 1.222 129 F HN 0.521 nan 8.300 nan 0.000 0.558 130 H N 2.336 121.127 119.070 -0.465 0.000 2.300 130 H HA 0.063 4.620 4.556 0.002 0.000 0.312 130 H C 0.499 175.356 175.328 -0.785 0.000 1.057 130 H CA 1.268 57.051 56.048 -0.442 0.000 1.380 130 H CB 0.409 30.027 29.762 -0.240 0.000 1.424 130 H HN 0.584 nan 8.280 nan 0.000 0.534 131 D N -0.564 119.438 120.400 -0.662 0.000 3.285 131 D HA -0.050 4.591 4.640 0.002 0.000 0.314 131 D C -0.842 175.270 176.300 -0.313 0.000 1.601 131 D CA -0.078 53.605 54.000 -0.527 0.000 0.772 131 D CB -0.686 39.993 40.800 -0.202 0.000 1.312 131 D HN 0.140 nan 8.370 nan 0.000 0.550 132 D N 1.212 121.392 120.400 -0.367 0.000 2.741 132 D HA 0.202 4.843 4.640 0.002 0.000 0.233 132 D C 1.290 177.743 176.300 0.256 0.000 1.160 132 D CA -0.487 53.527 54.000 0.024 0.000 1.003 132 D CB 0.036 40.881 40.800 0.075 0.000 1.064 132 D HN 0.157 nan 8.370 nan 0.000 0.503 133 I N 1.045 121.740 120.570 0.209 0.000 2.286 133 I HA -0.207 3.964 4.170 0.002 0.000 0.248 133 I C 2.270 178.497 176.117 0.182 0.000 1.115 133 I CA 0.914 62.352 61.300 0.229 0.000 1.392 133 I CB -0.336 37.754 38.000 0.149 0.000 1.065 133 I HN 0.462 nan 8.210 nan 0.000 0.418 134 H N -0.628 118.523 119.070 0.135 0.000 2.524 134 H HA -0.120 4.437 4.556 0.002 0.000 0.282 134 H C 2.060 177.474 175.328 0.143 0.000 1.016 134 H CA 1.220 57.335 56.048 0.113 0.000 1.270 134 H CB 0.054 29.869 29.762 0.088 0.000 1.394 134 H HN 0.489 nan 8.280 nan 0.000 0.568 135 H N 0.003 119.198 119.070 0.208 0.000 2.403 135 H HA -0.046 4.511 4.556 0.002 0.000 0.298 135 H C 2.070 177.469 175.328 0.118 0.000 1.059 135 H CA 1.085 57.234 56.048 0.168 0.000 1.363 135 H CB 0.487 30.345 29.762 0.159 0.000 1.410 135 H HN 0.143 nan 8.280 nan 0.000 0.528 136 V N 1.363 121.333 119.914 0.094 0.000 2.295 136 V HA -0.240 3.881 4.120 0.002 0.000 0.246 136 V C 2.779 178.819 176.094 -0.090 0.000 1.049 136 V CA 2.118 64.405 62.300 -0.021 0.000 1.024 136 V CB -0.659 31.182 31.823 0.031 0.000 0.648 136 V HN 0.354 nan 8.190 nan 0.000 0.447 137 R N 0.219 120.664 120.500 -0.092 0.000 2.073 137 R HA -0.201 4.140 4.340 0.002 0.000 0.234 137 R C 2.465 178.699 176.300 -0.110 0.000 1.134 137 R CA 1.961 57.981 56.100 -0.132 0.000 0.952 137 R CB -0.251 29.900 30.300 -0.248 0.000 0.850 137 R HN 0.443 nan 8.270 nan 0.000 0.433 138 K N -0.106 120.234 120.400 -0.099 0.000 2.002 138 K HA -0.097 4.224 4.320 0.002 0.000 0.209 138 K C 2.118 178.682 176.600 -0.060 0.000 1.048 138 K CA 1.829 58.101 56.287 -0.026 0.000 0.930 138 K CB -0.094 32.451 32.500 0.074 0.000 0.714 138 K HN 0.111 nan 8.250 nan 0.000 0.438 139 S N 1.012 116.611 115.700 -0.168 0.000 2.372 139 S HA -0.236 4.235 4.470 0.002 0.000 0.227 139 S C 1.774 176.323 174.600 -0.084 0.000 1.044 139 S CA 1.905 60.004 58.200 -0.167 0.000 1.050 139 S CB -0.253 62.786 63.200 -0.268 0.000 0.901 139 S HN 0.282 nan 8.310 nan 0.000 0.447 140 M N 1.188 120.747 119.600 -0.068 0.000 2.296 140 M HA -0.019 4.462 4.480 0.002 0.000 0.265 140 M C 1.761 178.108 176.300 0.078 0.000 1.064 140 M CA 1.293 56.592 55.300 -0.001 0.000 1.109 140 M CB -0.286 32.300 32.600 -0.024 0.000 1.396 140 M HN 0.146 nan 8.290 nan 0.000 0.430 141 E N -1.075 119.145 120.200 0.033 0.000 2.021 141 E HA -0.083 4.268 4.350 0.002 0.000 0.189 141 E C 2.096 178.734 176.600 0.063 0.000 0.980 141 E CA 1.357 57.784 56.400 0.046 0.000 0.803 141 E CB -0.584 29.139 29.700 0.038 0.000 0.766 141 E HN 0.319 nan 8.360 nan 0.000 0.449 142 V N 2.738 122.695 119.914 0.071 0.000 2.237 142 V HA -0.238 3.884 4.120 0.002 0.000 0.245 142 V C 1.710 177.829 176.094 0.042 0.000 1.046 142 V CA 1.902 64.284 62.300 0.136 0.000 1.007 142 V CB -0.546 31.362 31.823 0.142 0.000 0.638 142 V HN 0.185 nan 8.190 nan 0.000 0.445 143 N N -1.374 117.267 118.700 -0.099 0.000 2.494 143 N HA -0.004 4.737 4.740 0.002 0.000 0.182 143 N C 1.120 176.314 175.510 -0.527 0.000 1.076 143 N CA 0.935 53.770 53.050 -0.357 0.000 0.908 143 N CB 0.208 38.539 38.487 -0.261 0.000 0.967 143 N HN 0.646 nan 8.380 nan 0.000 0.449 144 F N -0.973 118.754 119.950 -0.373 0.000 2.244 144 F HA 0.296 4.824 4.527 0.002 0.000 0.272 144 F C 1.483 177.211 175.800 -0.119 0.000 0.882 144 F CA -0.241 57.581 58.000 -0.297 0.000 1.101 144 F CB -0.388 38.480 39.000 -0.220 0.000 1.097 144 F HN -0.207 nan 8.300 nan 0.000 0.762 145 L N 1.322 122.334 121.223 -0.351 0.000 2.046 145 L HA -0.127 4.214 4.340 0.002 0.000 0.208 145 L C 2.776 179.526 176.870 -0.200 0.000 1.077 145 L CA 2.286 56.873 54.840 -0.421 0.000 0.747 145 L CB -0.717 41.266 42.059 -0.125 0.000 0.896 145 L HN 0.461 nan 8.230 nan 0.000 0.432 146 S N -1.974 113.744 115.700 0.029 0.000 2.419 146 S HA -0.243 4.228 4.470 0.002 0.000 0.235 146 S C 2.025 176.774 174.600 0.248 0.000 1.019 146 S CA 1.032 59.344 58.200 0.186 0.000 0.982 146 S CB -0.833 62.603 63.200 0.392 0.000 0.789 146 S HN 0.384 nan 8.310 nan 0.000 0.490 147 Y N 1.914 122.195 120.300 -0.032 0.000 2.200 147 Y HA 0.051 4.602 4.550 0.002 0.000 0.290 147 Y C 2.809 178.741 175.900 0.053 0.000 1.137 147 Y CA 0.133 58.264 58.100 0.052 0.000 1.163 147 Y CB -0.993 37.515 38.460 0.079 0.000 0.988 147 Y HN 0.143 nan 8.280 nan 0.000 0.518 148 V N -1.120 118.734 119.914 -0.100 0.000 2.407 148 V HA -0.245 3.876 4.120 0.002 0.000 0.248 148 V C 2.233 178.289 176.094 -0.064 0.000 1.055 148 V CA 1.529 63.671 62.300 -0.264 0.000 1.049 148 V CB -0.942 30.437 31.823 -0.739 0.000 0.662 148 V HN 0.202 nan 8.190 nan 0.000 0.455 149 V N -0.308 119.578 119.914 -0.048 0.000 2.283 149 V HA -0.209 3.912 4.120 0.002 0.000 0.243 149 V C 2.320 178.438 176.094 0.041 0.000 1.039 149 V CA 1.756 64.054 62.300 -0.003 0.000 1.016 149 V CB -0.592 31.234 31.823 0.004 0.000 0.650 149 V HN 0.406 nan 8.190 nan 0.000 0.449 150 L N -0.018 121.247 121.223 0.070 0.000 2.013 150 L HA -0.238 4.103 4.340 0.002 0.000 0.212 150 L C 2.679 179.597 176.870 0.080 0.000 1.073 150 L CA 2.197 57.082 54.840 0.076 0.000 0.753 150 L CB -1.134 40.980 42.059 0.091 0.000 0.890 150 L HN 0.361 nan 8.230 nan 0.000 0.432 151 T N -0.755 113.877 114.554 0.130 0.000 2.652 151 T HA -0.195 4.156 4.350 0.002 0.000 0.267 151 T C 1.975 176.759 174.700 0.140 0.000 1.039 151 T CA 1.597 63.810 62.100 0.187 0.000 1.153 151 T CB -0.343 68.741 68.868 0.359 0.000 0.863 151 T HN 0.058 nan 8.240 nan 0.000 0.428 152 V N 1.488 121.470 119.914 0.114 0.000 2.392 152 V HA -0.197 3.924 4.120 0.002 0.000 0.249 152 V C 2.742 178.866 176.094 0.049 0.000 1.059 152 V CA 1.792 64.143 62.300 0.086 0.000 1.051 152 V CB -0.996 30.863 31.823 0.060 0.000 0.658 152 V HN 0.563 nan 8.190 nan 0.000 0.455 153 A N -0.734 122.105 122.820 0.031 0.000 2.016 153 A HA 0.182 4.503 4.320 0.002 0.000 0.217 153 A C 2.187 179.764 177.584 -0.011 0.000 1.162 153 A CA 1.357 53.394 52.037 0.001 0.000 0.662 153 A CB -0.351 18.639 19.000 -0.016 0.000 0.812 153 A HN 0.559 nan 8.150 nan 0.000 0.450 154 A N -1.174 121.651 122.820 0.008 0.000 2.218 154 A HA 0.345 4.667 4.320 0.002 0.000 0.209 154 A C 1.777 179.363 177.584 0.004 0.000 1.168 154 A CA 0.574 52.608 52.037 -0.006 0.000 0.804 154 A CB -0.283 18.724 19.000 0.011 0.000 0.834 154 A HN 0.379 nan 8.150 nan 0.000 0.482 155 L N 0.619 121.854 121.223 0.019 0.000 2.023 155 L HA 0.048 4.389 4.340 0.002 0.000 0.205 155 L C -0.838 176.015 176.870 -0.028 0.000 1.073 155 L CA 1.977 56.823 54.840 0.010 0.000 0.745 155 L CB -1.329 40.752 42.059 0.035 0.000 0.900 155 L HN 0.119 nan 8.230 nan 0.000 0.435 156 P HA -0.175 nan 4.420 nan 0.000 0.216 156 P C 2.014 179.287 177.300 -0.045 0.000 1.150 156 P CA 1.748 64.824 63.100 -0.039 0.000 0.843 156 P CB -0.075 31.605 31.700 -0.034 0.000 0.787 157 M N -1.988 117.586 119.600 -0.044 0.000 2.288 157 M HA -0.043 4.438 4.480 0.002 0.000 0.266 157 M C 1.997 178.271 176.300 -0.043 0.000 1.072 157 M CA 1.375 56.646 55.300 -0.048 0.000 1.132 157 M CB -0.633 31.933 32.600 -0.056 0.000 1.386 157 M HN -0.075 nan 8.290 nan 0.000 0.432 158 L N -0.204 120.997 121.223 -0.036 0.000 2.217 158 L HA -0.169 4.172 4.340 0.002 0.000 0.211 158 L C 2.317 179.160 176.870 -0.046 0.000 1.107 158 L CA 1.082 55.904 54.840 -0.030 0.000 0.783 158 L CB -0.413 41.640 42.059 -0.010 0.000 0.919 158 L HN 0.255 nan 8.230 nan 0.000 0.442 159 K N -0.312 120.050 120.400 -0.063 0.000 2.057 159 K HA -0.223 4.098 4.320 0.002 0.000 0.206 159 K C 2.046 178.611 176.600 -0.058 0.000 1.050 159 K CA 1.148 57.388 56.287 -0.079 0.000 0.935 159 K CB -0.014 32.430 32.500 -0.094 0.000 0.715 159 K HN 0.146 nan 8.250 nan 0.000 0.439 160 Q N 0.990 120.760 119.800 -0.049 0.000 1.967 160 Q HA -0.200 4.141 4.340 0.002 0.000 0.210 160 Q C 1.576 177.555 176.000 -0.036 0.000 1.005 160 Q CA 2.863 58.641 55.803 -0.041 0.000 0.862 160 Q CB -0.221 28.492 28.738 -0.042 0.000 0.939 160 Q HN 0.294 nan 8.270 nan 0.000 0.417 161 S N -0.358 115.322 115.700 -0.033 0.000 2.720 161 S HA 0.036 4.507 4.470 0.002 0.000 0.222 161 S C 0.070 174.657 174.600 -0.021 0.000 0.958 161 S CA 0.385 58.571 58.200 -0.024 0.000 0.943 161 S CB -0.612 62.576 63.200 -0.020 0.000 0.779 161 S HN 0.556 nan 8.310 nan 0.000 0.526 162 N N 1.670 120.353 118.700 -0.028 0.000 2.699 162 N HA -0.133 4.608 4.740 0.002 0.000 0.256 162 N C 0.550 176.052 175.510 -0.014 0.000 0.993 162 N CA 0.212 53.247 53.050 -0.026 0.000 0.759 162 N CB -1.084 37.391 38.487 -0.020 0.000 0.906 162 N HN 0.724 nan 8.380 nan 0.000 0.541 163 G N -0.572 108.219 108.800 -0.015 0.000 2.508 163 G HA2 0.520 4.481 3.960 0.002 0.000 0.278 163 G HA3 0.520 4.481 3.960 0.002 0.000 0.278 163 G C -0.394 174.515 174.900 0.014 0.000 1.389 163 G CA -0.121 44.979 45.100 -0.001 0.000 1.050 163 G HN 0.190 nan 8.290 nan 0.000 0.522 164 S N -1.176 114.536 115.700 0.020 0.000 2.541 164 S HA 0.528 4.999 4.470 0.002 0.000 0.280 164 S C -0.760 173.855 174.600 0.024 0.000 1.112 164 S CA -0.313 57.904 58.200 0.028 0.000 0.925 164 S CB 1.509 64.721 63.200 0.020 0.000 1.067 164 S HN 0.421 nan 8.310 nan 0.000 0.479 165 I N 2.670 123.260 120.570 0.033 0.000 2.362 165 I HA 0.448 4.619 4.170 0.002 0.000 0.289 165 I C -0.947 175.134 176.117 -0.061 0.000 0.994 165 I CA -0.763 60.538 61.300 0.002 0.000 1.158 165 I CB 1.658 39.693 38.000 0.058 0.000 1.315 165 I HN 0.235 nan 8.210 nan 0.000 0.451 166 V N 7.335 127.191 119.914 -0.097 0.000 2.384 166 V HA 0.354 4.475 4.120 0.002 0.000 0.287 166 V C -0.112 175.879 176.094 -0.172 0.000 1.020 166 V CA -0.689 61.542 62.300 -0.116 0.000 0.850 166 V CB 1.819 33.594 31.823 -0.080 0.000 0.987 166 V HN 0.383 nan 8.190 nan 0.000 0.436 167 V N 5.782 125.584 119.914 -0.186 0.000 2.334 167 V HA 0.346 4.467 4.120 0.002 0.000 0.281 167 V C 0.016 176.085 176.094 -0.041 0.000 1.016 167 V CA -0.650 61.547 62.300 -0.171 0.000 0.832 167 V CB 1.703 33.330 31.823 -0.326 0.000 0.999 167 V HN 0.628 nan 8.190 nan 0.000 0.439 168 V N 4.429 124.367 119.914 0.039 0.000 2.408 168 V HA 0.448 4.570 4.120 0.002 0.000 0.267 168 V C 0.542 176.677 176.094 0.069 0.000 1.047 168 V CA 0.493 62.825 62.300 0.053 0.000 0.937 168 V CB 0.921 32.785 31.823 0.068 0.000 0.999 168 V HN 0.931 nan 8.190 nan 0.000 0.472 169 S N 3.275 118.997 115.700 0.037 0.000 2.998 169 S HA 0.912 5.384 4.470 0.002 0.000 0.307 169 S C -0.111 174.519 174.600 0.049 0.000 1.063 169 S CA 0.205 58.410 58.200 0.009 0.000 0.895 169 S CB 1.998 65.189 63.200 -0.014 0.000 1.362 169 S HN 1.144 nan 8.310 nan 0.000 0.657 170 S N -0.661 115.065 115.700 0.042 0.000 2.643 170 S HA 0.462 4.933 4.470 0.002 0.000 0.270 170 S C 0.604 175.241 174.600 0.062 0.000 1.166 170 S CA -0.662 57.595 58.200 0.095 0.000 0.815 170 S CB 0.193 63.512 63.200 0.199 0.000 1.139 170 S HN 0.532 nan 8.310 nan 0.000 0.472 171 L N 0.926 122.182 121.223 0.055 0.000 2.043 171 L HA -0.089 4.252 4.340 0.002 0.000 0.212 171 L C 2.852 179.751 176.870 0.047 0.000 1.075 171 L CA 2.014 56.862 54.840 0.013 0.000 0.752 171 L CB -0.740 41.299 42.059 -0.033 0.000 0.891 171 L HN 0.958 nan 8.230 nan 0.000 0.432 172 A N -0.530 122.359 122.820 0.115 0.000 2.248 172 A HA 0.010 4.332 4.320 0.002 0.000 0.210 172 A C 1.911 179.679 177.584 0.306 0.000 1.174 172 A CA 1.198 53.375 52.037 0.234 0.000 0.750 172 A CB -0.776 18.429 19.000 0.342 0.000 0.780 172 A HN 0.474 nan 8.150 nan 0.000 0.478 173 G N -1.843 107.009 108.800 0.087 0.000 3.277 173 G HA2 0.217 4.178 3.960 0.002 0.000 0.243 173 G HA3 0.217 4.178 3.960 0.002 0.000 0.243 173 G C 1.173 175.610 174.900 -0.772 0.000 1.107 173 G CA -0.013 44.999 45.100 -0.147 0.000 0.771 173 G HN 0.274 nan 8.290 nan 0.000 0.544 174 K N -0.204 119.959 120.400 -0.394 0.000 2.474 174 K HA 0.259 4.580 4.320 0.002 0.000 0.202 174 K C 0.482 177.043 176.600 -0.064 0.000 1.248 174 K CA 0.459 56.506 56.287 -0.401 0.000 0.946 174 K CB 1.383 33.783 32.500 -0.167 0.000 1.102 174 K HN 0.336 nan 8.250 nan 0.000 0.541 175 V N -2.447 117.598 119.914 0.219 0.000 3.181 175 V HA 0.824 4.945 4.120 0.002 0.000 0.308 175 V C -0.942 175.355 176.094 0.338 0.000 1.214 175 V CA -1.398 61.080 62.300 0.296 0.000 1.053 175 V CB 1.626 33.524 31.823 0.125 0.000 1.069 175 V HN 0.022 nan 8.190 nan 0.000 0.441 176 A N 1.423 124.372 122.820 0.215 0.000 2.340 176 A HA 0.831 5.152 4.320 0.002 0.000 0.268 176 A C -0.952 176.783 177.584 0.252 0.000 1.100 176 A CA -0.373 51.751 52.037 0.145 0.000 0.803 176 A CB 0.469 19.499 19.000 0.050 0.000 1.043 176 A HN 1.492 nan 8.150 nan 0.000 0.488 177 Y N 1.518 121.835 120.300 0.030 0.000 2.609 177 Y HA 0.577 5.128 4.550 0.001 0.000 0.336 177 Y C -2.402 173.504 175.900 0.009 0.000 1.129 177 Y CA -1.706 56.411 58.100 0.030 0.000 1.040 177 Y CB 2.485 40.979 38.460 0.058 0.000 1.310 177 Y HN 0.652 nan 8.280 nan 0.000 0.460 178 P HA 0.355 nan 4.420 nan 0.000 0.287 178 P C -0.725 176.432 177.300 -0.238 0.000 1.290 178 P CA -0.397 62.550 63.100 -0.255 0.000 0.889 178 P CB 1.981 33.511 31.700 -0.283 0.000 1.190 179 M N -1.800 117.735 119.600 -0.109 0.000 2.990 179 M HA -0.143 4.338 4.480 0.002 0.000 0.206 179 M C 0.283 176.595 176.300 0.020 0.000 0.594 179 M CA 1.111 56.377 55.300 -0.057 0.000 0.787 179 M CB -3.109 29.436 32.600 -0.091 0.000 2.812 179 M HN 0.401 nan 8.290 nan 0.000 0.300 180 V N -2.964 116.989 119.914 0.064 0.000 2.793 180 V HA 0.824 4.945 4.120 0.002 0.000 0.361 180 V C 1.311 177.494 176.094 0.148 0.000 1.298 180 V CA 0.292 62.678 62.300 0.144 0.000 1.343 180 V CB 0.006 31.951 31.823 0.202 0.000 1.410 180 V HN 0.338 nan 8.190 nan 0.000 0.656 181 A N 1.443 124.297 122.820 0.057 0.000 1.873 181 A HA 0.179 4.500 4.320 0.002 0.000 0.215 181 A C 2.403 179.956 177.584 -0.051 0.000 1.186 181 A CA 2.346 54.350 52.037 -0.056 0.000 0.616 181 A CB -0.570 18.307 19.000 -0.205 0.000 0.823 181 A HN 1.375 nan 8.150 nan 0.000 0.442 182 A N -1.346 121.490 122.820 0.026 0.000 1.883 182 A HA -0.143 4.179 4.320 0.002 0.000 0.217 182 A C 2.150 179.762 177.584 0.047 0.000 1.186 182 A CA 1.775 53.822 52.037 0.017 0.000 0.624 182 A CB -0.969 18.095 19.000 0.106 0.000 0.822 182 A HN 0.719 nan 8.150 nan 0.000 0.444 183 Y N 0.881 121.193 120.300 0.021 0.000 2.053 183 Y HA -0.257 4.294 4.550 0.002 0.000 0.277 183 Y C 3.010 178.927 175.900 0.028 0.000 1.159 183 Y CA 2.223 60.341 58.100 0.029 0.000 1.125 183 Y CB -0.620 37.889 38.460 0.081 0.000 0.969 183 Y HN 0.334 nan 8.280 nan 0.000 0.492 184 S N -0.036 115.748 115.700 0.140 0.000 2.382 184 S HA -0.220 4.251 4.470 0.002 0.000 0.228 184 S C 2.236 176.837 174.600 0.002 0.000 1.027 184 S CA 1.319 59.577 58.200 0.096 0.000 0.991 184 S CB -0.889 62.363 63.200 0.086 0.000 0.823 184 S HN 0.634 nan 8.310 nan 0.000 0.469 185 A N 1.300 124.056 122.820 -0.107 0.000 1.908 185 A HA -0.100 4.221 4.320 0.002 0.000 0.218 185 A C 2.503 180.005 177.584 -0.137 0.000 1.181 185 A CA 2.462 54.403 52.037 -0.160 0.000 0.627 185 A CB -1.272 17.618 19.000 -0.183 0.000 0.818 185 A HN 0.851 nan 8.150 nan 0.000 0.445 186 S N -0.699 114.907 115.700 -0.157 0.000 2.371 186 S HA -0.095 4.376 4.470 0.002 0.000 0.224 186 S C 1.889 176.379 174.600 -0.183 0.000 1.029 186 S CA 1.141 59.224 58.200 -0.195 0.000 0.978 186 S CB -0.232 62.861 63.200 -0.178 0.000 0.833 186 S HN 0.395 nan 8.310 nan 0.000 0.466 187 K N 1.124 121.400 120.400 -0.207 0.000 2.057 187 K HA 0.100 4.421 4.320 0.002 0.000 0.207 187 K C 1.724 178.306 176.600 -0.030 0.000 1.049 187 K CA 1.127 57.312 56.287 -0.170 0.000 0.931 187 K CB -0.988 31.358 32.500 -0.257 0.000 0.714 187 K HN 0.508 nan 8.250 nan 0.000 0.440 188 F N 1.271 121.130 119.950 -0.151 0.000 2.202 188 F HA -0.237 4.291 4.527 0.001 0.000 0.301 188 F C 2.348 178.075 175.800 -0.122 0.000 1.082 188 F CA 1.047 58.984 58.000 -0.105 0.000 1.313 188 F CB -0.154 38.783 39.000 -0.105 0.000 1.024 188 F HN 0.049 nan 8.300 nan 0.000 0.495 189 A N 0.153 122.938 122.820 -0.057 0.000 1.898 189 A HA -0.130 4.191 4.320 0.002 0.000 0.216 189 A C 2.173 179.712 177.584 -0.074 0.000 1.181 189 A CA 1.223 53.077 52.037 -0.304 0.000 0.620 189 A CB -0.991 17.496 19.000 -0.855 0.000 0.819 189 A HN 0.364 nan 8.150 nan 0.000 0.442 190 L N -0.406 120.905 121.223 0.145 0.000 1.990 190 L HA -0.273 4.068 4.340 0.002 0.000 0.213 190 L C 2.513 179.662 176.870 0.465 0.000 1.072 190 L CA 1.912 57.054 54.840 0.504 0.000 0.755 190 L CB -0.759 41.479 42.059 0.299 0.000 0.889 190 L HN 0.408 nan 8.230 nan 0.000 0.432 191 D N 0.122 120.636 120.400 0.189 0.000 2.103 191 D HA -0.176 4.465 4.640 0.002 0.000 0.190 191 D C 2.065 178.437 176.300 0.121 0.000 0.997 191 D CA 1.769 55.835 54.000 0.109 0.000 0.833 191 D CB -0.375 40.390 40.800 -0.058 0.000 0.961 191 D HN 0.260 nan 8.370 nan 0.000 0.447 192 G N -0.571 108.278 108.800 0.083 0.000 2.476 192 G HA2 -0.306 3.655 3.960 0.002 0.000 0.218 192 G HA3 -0.306 3.655 3.960 0.002 0.000 0.218 192 G C 1.706 176.657 174.900 0.086 0.000 1.164 192 G CA 0.956 46.092 45.100 0.060 0.000 0.768 192 G HN 0.401 nan 8.290 nan 0.000 0.560 193 F N 0.331 120.294 119.950 0.021 0.000 2.128 193 F HA 0.182 4.710 4.527 0.002 0.000 0.295 193 F C 2.294 177.989 175.800 -0.174 0.000 1.100 193 F CA 1.089 59.054 58.000 -0.057 0.000 1.260 193 F CB -0.078 38.943 39.000 0.036 0.000 1.009 193 F HN 0.103 nan 8.300 nan 0.000 0.476 194 F N 0.049 120.087 119.950 0.147 0.000 2.259 194 F HA -0.110 4.418 4.527 0.002 0.000 0.298 194 F C 2.607 178.324 175.800 -0.139 0.000 1.088 194 F CA 1.273 59.256 58.000 -0.028 0.000 1.358 194 F CB -0.929 38.152 39.000 0.135 0.000 1.040 194 F HN -0.117 nan 8.300 nan 0.000 0.505 195 S N -0.585 115.157 115.700 0.070 0.000 2.356 195 S HA -0.227 4.244 4.470 0.002 0.000 0.223 195 S C 2.303 176.843 174.600 -0.100 0.000 1.032 195 S CA 1.496 59.692 58.200 -0.007 0.000 1.005 195 S CB -0.612 62.593 63.200 0.007 0.000 0.867 195 S HN 0.427 nan 8.310 nan 0.000 0.449 196 S N 1.118 116.724 115.700 -0.158 0.000 2.368 196 S HA -0.065 4.407 4.470 0.002 0.000 0.224 196 S C 1.831 176.248 174.600 -0.306 0.000 1.029 196 S CA 0.669 58.751 58.200 -0.198 0.000 0.988 196 S CB -0.348 62.734 63.200 -0.198 0.000 0.838 196 S HN 0.250 nan 8.310 nan 0.000 0.462 197 I N 2.461 122.735 120.570 -0.492 0.000 2.226 197 I HA -0.053 4.118 4.170 0.002 0.000 0.245 197 I C 2.616 178.359 176.117 -0.622 0.000 1.100 197 I CA 1.107 62.014 61.300 -0.655 0.000 1.374 197 I CB -1.313 36.147 38.000 -0.900 0.000 1.057 197 I HN 0.421 nan 8.210 nan 0.000 0.413 198 R N 0.736 121.017 120.500 -0.364 0.000 2.094 198 R HA -0.221 4.120 4.340 0.002 0.000 0.239 198 R C 2.275 178.494 176.300 -0.135 0.000 1.137 198 R CA 1.631 57.604 56.100 -0.212 0.000 0.943 198 R CB -0.061 30.200 30.300 -0.066 0.000 0.850 198 R HN 0.196 nan 8.270 nan 0.000 0.433 199 K N 0.723 121.058 120.400 -0.108 0.000 2.044 199 K HA -0.204 4.117 4.320 0.002 0.000 0.210 199 K C 2.003 178.584 176.600 -0.032 0.000 1.049 199 K CA 1.933 58.193 56.287 -0.045 0.000 0.927 199 K CB -0.357 32.121 32.500 -0.038 0.000 0.713 199 K HN 0.458 nan 8.250 nan 0.000 0.443 200 E N -0.169 119.973 120.200 -0.096 0.000 2.065 200 E HA -0.216 4.135 4.350 0.002 0.000 0.201 200 E C 2.105 178.782 176.600 0.128 0.000 1.016 200 E CA 1.485 57.870 56.400 -0.025 0.000 0.818 200 E CB -0.270 29.375 29.700 -0.092 0.000 0.749 200 E HN 0.317 nan 8.360 nan 0.000 0.453 201 Y N 0.441 120.730 120.300 -0.018 0.000 2.293 201 Y HA -0.081 4.470 4.550 0.002 0.000 0.291 201 Y C 2.455 178.355 175.900 -0.000 0.000 1.137 201 Y CA 0.716 58.812 58.100 -0.006 0.000 1.202 201 Y CB -0.914 37.547 38.460 0.002 0.000 0.990 201 Y HN -0.034 nan 8.280 nan 0.000 0.537 202 S N -0.056 115.737 115.700 0.156 0.000 2.805 202 S HA 0.077 4.548 4.470 0.002 0.000 0.230 202 S C 1.328 175.969 174.600 0.068 0.000 0.968 202 S CA 0.794 59.047 58.200 0.089 0.000 0.976 202 S CB -0.902 62.332 63.200 0.056 0.000 0.787 202 S HN 0.343 nan 8.310 nan 0.000 0.533 203 V N -2.453 117.506 119.914 0.075 0.000 3.163 203 V HA 0.205 4.327 4.120 0.002 0.000 0.217 203 V C 1.498 177.621 176.094 0.049 0.000 1.540 203 V CA 0.658 62.991 62.300 0.054 0.000 1.205 203 V CB -0.625 31.227 31.823 0.048 0.000 1.110 203 V HN 0.410 nan 8.190 nan 0.000 0.482 204 S N 2.035 117.773 115.700 0.063 0.000 2.626 204 S HA -0.057 4.414 4.470 0.002 0.000 0.245 204 S C 1.044 175.658 174.600 0.023 0.000 0.973 204 S CA 0.619 58.846 58.200 0.045 0.000 0.959 204 S CB -0.735 62.502 63.200 0.061 0.000 0.762 204 S HN 0.744 nan 8.310 nan 0.000 0.539 205 R N -0.426 120.094 120.500 0.033 0.000 3.387 205 R HA -0.126 4.215 4.340 0.002 0.000 0.254 205 R C -0.584 175.708 176.300 -0.013 0.000 1.006 205 R CA 0.373 56.483 56.100 0.017 0.000 0.677 205 R CB -3.092 27.213 30.300 0.009 0.000 1.063 205 R HN 0.473 nan 8.270 nan 0.000 0.453 206 V N 1.650 121.545 119.914 -0.032 0.000 2.530 206 V HA 0.102 4.223 4.120 0.002 0.000 0.282 206 V C 1.468 177.500 176.094 -0.102 0.000 1.048 206 V CA -0.306 61.909 62.300 -0.142 0.000 0.997 206 V CB 1.515 33.117 31.823 -0.368 0.000 0.987 206 V HN 0.255 nan 8.190 nan 0.000 0.477 207 N N 4.136 122.779 118.700 -0.095 0.000 2.839 207 N HA 0.181 4.922 4.740 0.002 0.000 0.314 207 N C -0.874 174.617 175.510 -0.031 0.000 1.449 207 N CA 0.011 53.039 53.050 -0.037 0.000 1.050 207 N CB 0.949 39.422 38.487 -0.024 0.000 1.364 207 N HN 0.426 nan 8.380 nan 0.000 0.512 208 V N 1.683 121.577 119.914 -0.032 0.000 2.394 208 V HA 0.237 4.358 4.120 0.002 0.000 0.282 208 V C 0.508 176.680 176.094 0.130 0.000 1.031 208 V CA -0.657 61.663 62.300 0.034 0.000 0.881 208 V CB 1.428 33.261 31.823 0.017 0.000 0.982 208 V HN 0.413 nan 8.190 nan 0.000 0.451 209 S N 6.399 122.151 115.700 0.087 0.000 2.603 209 S HA 0.671 5.143 4.470 0.002 0.000 0.268 209 S C -0.466 174.194 174.600 0.100 0.000 1.317 209 S CA -0.582 57.670 58.200 0.087 0.000 1.012 209 S CB 1.075 64.300 63.200 0.043 0.000 0.926 209 S HN 0.504 nan 8.310 nan 0.000 0.539 210 I N 1.445 122.061 120.570 0.076 0.000 2.468 210 I HA 0.250 4.421 4.170 0.002 0.000 0.284 210 I C -0.749 175.366 176.117 -0.002 0.000 1.038 210 I CA -0.376 60.956 61.300 0.053 0.000 1.083 210 I CB 2.037 40.094 38.000 0.096 0.000 1.223 210 I HN 0.604 nan 8.210 nan 0.000 0.443 211 T N 6.910 121.437 114.554 -0.044 0.000 2.772 211 T HA 0.417 4.768 4.350 0.002 0.000 0.288 211 T C -0.499 174.148 174.700 -0.089 0.000 0.994 211 T CA -0.324 61.736 62.100 -0.067 0.000 0.951 211 T CB 1.381 70.206 68.868 -0.073 0.000 0.933 211 T HN 0.264 nan 8.240 nan 0.000 0.447 212 L N 4.978 126.157 121.223 -0.073 0.000 2.262 212 L HA 0.510 4.851 4.340 0.002 0.000 0.288 212 L C -0.612 176.226 176.870 -0.052 0.000 1.035 212 L CA -0.385 54.422 54.840 -0.056 0.000 0.820 212 L CB -0.063 41.988 42.059 -0.013 0.000 1.204 212 L HN 0.702 nan 8.230 nan 0.000 0.424 213 C N 4.608 123.886 119.300 -0.036 0.000 2.347 213 C HA 0.571 5.032 4.460 0.002 0.000 0.353 213 C C 0.191 175.209 174.990 0.048 0.000 1.273 213 C CA -1.049 57.961 59.018 -0.014 0.000 1.861 213 C CB 0.448 28.174 27.740 -0.024 0.000 2.420 213 C HN 0.557 nan 8.230 nan 0.000 0.542 214 V N 5.656 125.638 119.914 0.115 0.000 2.313 214 V HA 0.387 4.509 4.120 0.002 0.000 0.278 214 V C -0.100 176.096 176.094 0.171 0.000 1.017 214 V CA -0.107 62.285 62.300 0.154 0.000 0.823 214 V CB 0.489 32.459 31.823 0.244 0.000 1.010 214 V HN 0.708 nan 8.190 nan 0.000 0.443 215 L N 4.116 125.421 121.223 0.137 0.000 2.317 215 L HA 0.789 5.130 4.340 0.002 0.000 0.281 215 L C 0.977 177.914 176.870 0.110 0.000 1.024 215 L CA -0.375 54.561 54.840 0.161 0.000 0.810 215 L CB 1.705 43.862 42.059 0.164 0.000 1.240 215 L HN 0.682 nan 8.230 nan 0.000 0.427 216 G N 1.559 110.410 108.800 0.085 0.000 2.543 216 G HA2 0.378 4.339 3.960 0.002 0.000 0.290 216 G HA3 0.378 4.339 3.960 0.002 0.000 0.290 216 G C -0.517 174.405 174.900 0.037 0.000 1.310 216 G CA -0.785 44.328 45.100 0.021 0.000 1.025 216 G HN 0.454 nan 8.290 nan 0.000 0.502 217 L N 0.250 121.475 121.223 0.002 0.000 2.720 217 L HA 0.015 4.356 4.340 0.002 0.000 0.289 217 L C -0.164 176.737 176.870 0.052 0.000 1.232 217 L CA 0.183 55.033 54.840 0.017 0.000 0.915 217 L CB -0.449 41.610 42.059 -0.001 0.000 1.184 217 L HN 0.161 nan 8.230 nan 0.000 0.491 218 I N 4.267 124.882 120.570 0.075 0.000 2.603 218 I HA 0.232 4.403 4.170 0.002 0.000 0.300 218 I C 0.082 176.244 176.117 0.075 0.000 1.017 218 I CA -0.734 60.630 61.300 0.107 0.000 1.098 218 I CB 1.529 39.607 38.000 0.130 0.000 1.279 218 I HN 0.642 nan 8.210 nan 0.000 0.437 219 D N 2.249 122.696 120.400 0.078 0.000 2.934 219 D HA 0.015 4.656 4.640 0.002 0.000 0.237 219 D C 0.283 176.612 176.300 0.049 0.000 1.158 219 D CA -0.332 53.702 54.000 0.056 0.000 0.971 219 D CB -0.592 40.242 40.800 0.056 0.000 1.123 219 D HN 0.527 nan 8.370 nan 0.000 0.467 220 T N -2.896 111.685 114.554 0.045 0.000 2.882 220 T HA 0.255 4.607 4.350 0.002 0.000 0.287 220 T C 1.114 175.831 174.700 0.027 0.000 0.992 220 T CA -0.727 61.395 62.100 0.036 0.000 1.076 220 T CB 2.162 71.053 68.868 0.039 0.000 0.961 220 T HN -0.017 nan 8.240 nan 0.000 0.490 221 E N 2.048 122.261 120.200 0.022 0.000 2.119 221 E HA -0.226 4.125 4.350 0.002 0.000 0.221 221 E C 2.182 178.791 176.600 0.015 0.000 1.062 221 E CA 2.751 59.161 56.400 0.017 0.000 0.894 221 E CB -0.821 28.886 29.700 0.013 0.000 0.785 221 E HN 0.872 nan 8.360 nan 0.000 0.472 222 T N -0.119 114.445 114.554 0.017 0.000 2.699 222 T HA -0.228 4.123 4.350 0.002 0.000 0.268 222 T C 1.760 176.467 174.700 0.011 0.000 1.036 222 T CA 1.522 63.631 62.100 0.016 0.000 1.147 222 T CB -0.410 68.472 68.868 0.023 0.000 0.862 222 T HN 0.360 nan 8.240 nan 0.000 0.446 223 A N 1.253 124.081 122.820 0.013 0.000 1.929 223 A HA 0.044 4.365 4.320 0.002 0.000 0.216 223 A C 2.291 179.880 177.584 0.008 0.000 1.176 223 A CA 1.052 53.092 52.037 0.006 0.000 0.628 223 A CB -0.399 18.609 19.000 0.015 0.000 0.816 223 A HN 0.297 nan 8.150 nan 0.000 0.444 224 M N -0.304 119.304 119.600 0.014 0.000 2.200 224 M HA -0.012 4.469 4.480 0.002 0.000 0.265 224 M C 1.700 178.006 176.300 0.010 0.000 1.066 224 M CA 1.341 56.649 55.300 0.014 0.000 1.127 224 M CB -1.105 31.505 32.600 0.017 0.000 1.379 224 M HN 0.315 nan 8.290 nan 0.000 0.420 225 K N -0.129 120.276 120.400 0.008 0.000 2.525 225 K HA 0.100 4.421 4.320 0.002 0.000 0.192 225 K C 1.645 178.246 176.600 0.002 0.000 1.029 225 K CA 0.588 56.878 56.287 0.005 0.000 1.029 225 K CB 0.102 32.605 32.500 0.005 0.000 0.814 225 K HN 0.249 nan 8.250 nan 0.000 0.503 226 A N 0.677 123.497 122.820 0.000 0.000 2.140 226 A HA 0.067 4.388 4.320 0.002 0.000 0.209 226 A C 1.060 178.642 177.584 -0.002 0.000 1.181 226 A CA -0.099 51.935 52.037 -0.005 0.000 0.824 226 A CB 0.108 19.099 19.000 -0.014 0.000 0.879 226 A HN 0.092 nan 8.150 nan 0.000 0.480 235 A N 1.426 124.256 122.820 0.017 0.000 2.274 235 A HA 0.820 5.141 4.320 0.002 0.000 0.309 235 A C -0.297 177.304 177.584 0.028 0.000 1.226 235 A CA 0.272 52.324 52.037 0.025 0.000 0.853 235 A CB 0.897 19.917 19.000 0.033 0.000 1.146 235 A HN 0.650 nan 8.150 nan 0.000 0.518 236 A N 4.305 127.145 122.820 0.033 0.000 2.340 236 A HA 0.718 5.039 4.320 0.002 0.000 0.268 236 A C -2.428 175.246 177.584 0.149 0.000 1.100 236 A CA -1.664 50.409 52.037 0.060 0.000 0.803 236 A CB -0.061 18.920 19.000 -0.033 0.000 1.043 236 A HN 0.633 nan 8.150 nan 0.000 0.488 237 P HA 0.126 nan 4.420 nan 0.000 0.276 237 P C -0.007 177.391 177.300 0.164 0.000 1.230 237 P CA -0.244 62.944 63.100 0.147 0.000 0.776 237 P CB 0.931 32.708 31.700 0.127 0.000 0.888 238 K N 2.581 123.048 120.400 0.112 0.000 2.097 238 K HA -0.176 4.145 4.320 0.002 0.000 0.205 238 K C 1.786 178.429 176.600 0.072 0.000 1.050 238 K CA 1.114 57.451 56.287 0.082 0.000 0.938 238 K CB -0.338 32.200 32.500 0.064 0.000 0.718 238 K HN 0.337 nan 8.250 nan 0.000 0.442 239 E N 1.507 121.769 120.200 0.104 0.000 2.058 239 E HA -0.265 4.087 4.350 0.002 0.000 0.194 239 E C 2.209 178.932 176.600 0.204 0.000 0.997 239 E CA 1.548 58.055 56.400 0.178 0.000 0.801 239 E CB 0.054 29.840 29.700 0.143 0.000 0.746 239 E HN 0.532 nan 8.360 nan 0.000 0.450 240 E N -0.064 120.182 120.200 0.076 0.000 2.152 240 E HA -0.164 4.187 4.350 0.002 0.000 0.192 240 E C 2.201 178.593 176.600 -0.346 0.000 0.983 240 E CA 0.904 57.277 56.400 -0.046 0.000 0.818 240 E CB -0.171 29.573 29.700 0.074 0.000 0.758 240 E HN 0.350 nan 8.360 nan 0.000 0.467 241 C N 0.539 119.599 119.300 -0.400 0.000 2.432 241 C HA -0.030 4.431 4.460 0.002 0.000 0.277 241 C C 2.916 177.632 174.990 -0.457 0.000 1.249 241 C CA 1.462 60.016 59.018 -0.774 0.000 1.725 241 C CB -1.135 26.447 27.740 -0.264 0.000 2.028 241 C HN 0.609 nan 8.230 nan 0.000 0.477 242 A N 0.218 122.915 122.820 -0.205 0.000 1.883 242 A HA -0.164 4.157 4.320 0.002 0.000 0.217 242 A C 2.136 179.558 177.584 -0.270 0.000 1.186 242 A CA 2.045 54.010 52.037 -0.121 0.000 0.624 242 A CB -1.000 18.064 19.000 0.105 0.000 0.822 242 A HN 0.710 nan 8.150 nan 0.000 0.444 243 L N -0.534 120.397 121.223 -0.485 0.000 2.083 243 L HA -0.146 4.195 4.340 0.002 0.000 0.209 243 L C 2.192 178.758 176.870 -0.507 0.000 1.083 243 L CA 2.159 56.604 54.840 -0.659 0.000 0.752 243 L CB -0.406 41.189 42.059 -0.773 0.000 0.899 243 L HN 0.339 nan 8.230 nan 0.000 0.433 244 E N -0.152 119.772 120.200 -0.460 0.000 2.150 244 E HA -0.173 4.178 4.350 0.002 0.000 0.193 244 E C 2.277 178.681 176.600 -0.327 0.000 0.985 244 E CA 1.482 57.646 56.400 -0.395 0.000 0.814 244 E CB -0.191 29.256 29.700 -0.421 0.000 0.752 244 E HN 0.620 nan 8.360 nan 0.000 0.466 245 I N 0.504 120.895 120.570 -0.298 0.000 2.286 245 I HA -0.229 3.942 4.170 0.002 0.000 0.245 245 I C 2.298 178.296 176.117 -0.199 0.000 1.104 245 I CA 0.733 61.911 61.300 -0.204 0.000 1.397 245 I CB -0.142 37.769 38.000 -0.147 0.000 1.072 245 I HN 0.023 nan 8.210 nan 0.000 0.417 246 I N 0.533 120.962 120.570 -0.237 0.000 2.226 246 I HA -0.285 3.887 4.170 0.002 0.000 0.245 246 I C 2.452 178.391 176.117 -0.298 0.000 1.100 246 I CA 1.391 62.567 61.300 -0.207 0.000 1.374 246 I CB -0.389 37.507 38.000 -0.173 0.000 1.057 246 I HN 0.134 nan 8.210 nan 0.000 0.413 247 K N 0.841 120.906 120.400 -0.558 0.000 2.009 247 K HA -0.157 4.164 4.320 0.002 0.000 0.210 247 K C 2.230 178.673 176.600 -0.261 0.000 1.049 247 K CA 1.709 57.572 56.287 -0.708 0.000 0.929 247 K CB -0.703 31.338 32.500 -0.766 0.000 0.714 247 K HN 0.448 nan 8.250 nan 0.000 0.440 248 G N 0.677 109.347 108.800 -0.217 0.000 2.442 248 G HA2 -0.249 3.712 3.960 0.002 0.000 0.219 248 G HA3 -0.249 3.712 3.960 0.002 0.000 0.219 248 G C 1.556 176.403 174.900 -0.087 0.000 1.141 248 G CA 1.140 46.158 45.100 -0.137 0.000 0.763 248 G HN 0.444 nan 8.290 nan 0.000 0.554 249 G N 0.928 109.678 108.800 -0.084 0.000 2.402 249 G HA2 0.091 4.052 3.960 0.002 0.000 0.216 249 G HA3 0.091 4.052 3.960 0.002 0.000 0.216 249 G C 2.036 176.937 174.900 0.002 0.000 1.162 249 G CA 1.440 46.515 45.100 -0.042 0.000 0.777 249 G HN 0.633 nan 8.290 nan 0.000 0.539 250 A N 0.508 123.351 122.820 0.037 0.000 1.930 250 A HA 0.196 4.517 4.320 0.002 0.000 0.217 250 A C 2.211 179.852 177.584 0.095 0.000 1.175 250 A CA 0.800 52.902 52.037 0.108 0.000 0.627 250 A CB -0.302 18.856 19.000 0.264 0.000 0.815 250 A HN 0.337 nan 8.150 nan 0.000 0.443 251 L N -1.447 119.824 121.223 0.081 0.000 2.650 251 L HA 0.069 4.410 4.340 0.002 0.000 0.235 251 L C 0.601 177.483 176.870 0.020 0.000 1.149 251 L CA 0.064 54.938 54.840 0.057 0.000 0.887 251 L CB -0.330 41.758 42.059 0.048 0.000 1.021 251 L HN 0.387 nan 8.230 nan 0.000 0.441 252 R N 0.402 120.909 120.500 0.013 0.000 3.516 252 R HA -0.190 4.151 4.340 0.002 0.000 0.271 252 R C -0.138 176.154 176.300 -0.013 0.000 1.098 252 R CA 0.388 56.490 56.100 0.004 0.000 0.732 252 R CB -1.717 28.591 30.300 0.012 0.000 1.152 252 R HN 0.558 nan 8.270 nan 0.000 0.455 253 Q N 0.189 119.969 119.800 -0.034 0.000 2.340 253 Q HA 0.065 4.406 4.340 0.002 0.000 0.249 253 Q C 0.821 176.782 176.000 -0.065 0.000 0.957 253 Q CA -0.216 55.553 55.803 -0.057 0.000 0.882 253 Q CB 0.811 29.496 28.738 -0.088 0.000 1.235 253 Q HN 0.234 nan 8.270 nan 0.000 0.439 254 E N 1.034 121.196 120.200 -0.064 0.000 2.072 254 E HA -0.133 4.218 4.350 0.002 0.000 0.191 254 E C -0.256 176.290 176.600 -0.090 0.000 0.985 254 E CA 1.054 57.421 56.400 -0.055 0.000 0.801 254 E CB 0.431 30.111 29.700 -0.033 0.000 0.750 254 E HN 0.476 nan 8.360 nan 0.000 0.452 255 E N -0.294 119.805 120.200 -0.169 0.000 2.314 255 E HA 0.381 4.732 4.350 0.002 0.000 0.272 255 E C -1.476 174.828 176.600 -0.493 0.000 0.884 255 E CA -0.534 55.697 56.400 -0.281 0.000 0.753 255 E CB 2.987 32.524 29.700 -0.270 0.000 1.213 255 E HN -0.160 nan 8.360 nan 0.000 0.432 256 V N 2.535 122.182 119.914 -0.445 0.000 2.680 256 V HA 0.450 4.572 4.120 0.002 0.000 0.309 256 V C -1.179 174.707 176.094 -0.347 0.000 1.052 256 V CA -0.677 61.373 62.300 -0.415 0.000 0.908 256 V CB 1.196 32.904 31.823 -0.193 0.000 1.001 256 V HN 0.580 nan 8.190 nan 0.000 0.431 257 Y N 3.144 123.468 120.300 0.041 0.000 2.485 257 Y HA 0.712 5.263 4.550 0.002 0.000 0.345 257 Y C -0.865 175.126 175.900 0.151 0.000 0.998 257 Y CA -0.957 57.181 58.100 0.064 0.000 1.059 257 Y CB 2.282 40.761 38.460 0.031 0.000 1.234 257 Y HN 0.639 nan 8.280 nan 0.000 0.461 258 Y N 2.411 122.800 120.300 0.147 0.000 2.299 258 Y HA 0.288 4.839 4.550 0.002 0.000 0.318 258 Y C -1.928 174.004 175.900 0.053 0.000 1.205 258 Y CA -0.772 57.369 58.100 0.069 0.000 1.106 258 Y CB 1.186 39.663 38.460 0.029 0.000 1.246 258 Y HN 0.748 nan 8.280 nan 0.000 0.415 259 D N 2.731 122.828 120.400 -0.506 0.000 2.717 259 D HA 0.187 4.828 4.640 0.002 0.000 0.223 259 D C -0.040 176.029 176.300 -0.385 0.000 1.240 259 D CA -0.223 53.573 54.000 -0.340 0.000 0.801 259 D CB 2.700 43.424 40.800 -0.127 0.000 1.556 259 D HN 0.523 nan 8.370 nan 0.000 0.462 260 S N 0.549 116.099 115.700 -0.250 0.000 2.441 260 S HA -0.110 4.361 4.470 0.002 0.000 0.242 260 S C 0.983 175.531 174.600 -0.087 0.000 1.018 260 S CA 1.041 59.152 58.200 -0.148 0.000 0.988 260 S CB -0.065 63.099 63.200 -0.061 0.000 0.778 260 S HN 0.412 nan 8.310 nan 0.000 0.498 261 S N -0.432 115.235 115.700 -0.054 0.000 2.454 261 S HA 0.496 4.967 4.470 0.002 0.000 0.306 261 S C 0.616 175.202 174.600 -0.023 0.000 1.100 261 S CA -0.765 57.452 58.200 0.027 0.000 1.087 261 S CB 1.116 64.413 63.200 0.162 0.000 1.019 261 S HN 0.307 nan 8.310 nan 0.000 0.480 262 L N 4.921 126.089 121.223 -0.092 0.000 2.109 262 L HA 0.019 4.360 4.340 0.002 0.000 0.207 262 L C 1.668 178.501 176.870 -0.061 0.000 1.086 262 L CA 0.887 55.647 54.840 -0.134 0.000 0.760 262 L CB -0.188 41.724 42.059 -0.245 0.000 0.910 262 L HN 0.762 nan 8.230 nan 0.000 0.437 263 W N 0.387 121.660 121.300 -0.046 0.000 2.302 263 W HA -0.259 4.401 4.660 0.001 0.000 0.320 263 W C 2.542 179.026 176.519 -0.058 0.000 1.241 263 W CA 1.938 59.257 57.345 -0.044 0.000 1.264 263 W CB -1.482 27.956 29.460 -0.037 0.000 1.154 263 W HN 0.208 nan 8.180 nan 0.000 0.483 264 T N 0.098 114.768 114.554 0.193 0.000 2.624 264 T HA -0.291 4.060 4.350 0.002 0.000 0.268 264 T C 1.801 176.491 174.700 -0.017 0.000 1.041 264 T CA 3.339 65.473 62.100 0.056 0.000 1.159 264 T CB -0.898 67.982 68.868 0.021 0.000 0.863 264 T HN 0.318 nan 8.240 nan 0.000 0.434 265 T N 1.281 115.817 114.554 -0.030 0.000 2.777 265 T HA 0.021 4.372 4.350 0.002 0.000 0.266 265 T C 2.089 176.717 174.700 -0.121 0.000 1.040 265 T CA 0.920 62.974 62.100 -0.077 0.000 1.141 265 T CB -0.767 68.094 68.868 -0.011 0.000 0.868 265 T HN 0.313 nan 8.240 nan 0.000 0.444 266 L N 0.289 121.481 121.223 -0.052 0.000 2.043 266 L HA 0.005 4.346 4.340 0.002 0.000 0.212 266 L C 2.825 179.647 176.870 -0.081 0.000 1.075 266 L CA 1.298 56.111 54.840 -0.044 0.000 0.752 266 L CB -0.661 41.393 42.059 -0.007 0.000 0.891 266 L HN 0.245 nan 8.230 nan 0.000 0.432 267 L N -1.175 120.007 121.223 -0.068 0.000 2.156 267 L HA -0.159 4.182 4.340 0.002 0.000 0.208 267 L C 2.402 179.189 176.870 -0.138 0.000 1.095 267 L CA 0.389 55.188 54.840 -0.067 0.000 0.770 267 L CB -0.183 41.864 42.059 -0.020 0.000 0.914 267 L HN 0.181 nan 8.230 nan 0.000 0.439 268 I N -0.097 120.329 120.570 -0.239 0.000 2.423 268 I HA -0.213 3.958 4.170 0.002 0.000 0.254 268 I C 1.725 177.617 176.117 -0.375 0.000 1.151 268 I CA 0.962 62.065 61.300 -0.329 0.000 1.421 268 I CB -0.504 37.227 38.000 -0.450 0.000 1.079 268 I HN 0.087 nan 8.210 nan 0.000 0.431 269 R N 1.305 121.566 120.500 -0.399 0.000 2.811 269 R HA -0.030 4.311 4.340 0.002 0.000 0.265 269 R C 0.296 176.551 176.300 -0.074 0.000 1.026 269 R CA 0.311 56.297 56.100 -0.191 0.000 1.142 269 R CB 0.067 30.333 30.300 -0.057 0.000 1.027 269 R HN 0.300 nan 8.270 nan 0.000 0.465 270 N N 3.375 122.073 118.700 -0.004 0.000 2.648 270 N HA 0.145 4.886 4.740 0.002 0.000 0.261 270 N C -2.077 173.452 175.510 0.031 0.000 1.138 270 N CA -1.414 51.640 53.050 0.007 0.000 0.804 270 N CB 1.434 39.922 38.487 0.003 0.000 1.237 270 N HN 0.355 nan 8.380 nan 0.000 0.532 271 P HA -0.084 nan 4.420 nan 0.000 0.215 271 P C 1.205 178.535 177.300 0.050 0.000 1.157 271 P CA 1.064 64.189 63.100 0.042 0.000 0.863 271 P CB 0.298 32.019 31.700 0.035 0.000 0.787 272 S N 0.546 116.272 115.700 0.043 0.000 2.387 272 S HA -0.213 4.258 4.470 0.002 0.000 0.230 272 S C 2.174 176.810 174.600 0.060 0.000 1.035 272 S CA 1.579 59.808 58.200 0.049 0.000 1.014 272 S CB -0.836 62.387 63.200 0.039 0.000 0.836 272 S HN 0.235 nan 8.310 nan 0.000 0.466 273 R N 1.487 122.018 120.500 0.052 0.000 2.066 273 R HA -0.050 4.291 4.340 0.002 0.000 0.232 273 R C 2.168 178.515 176.300 0.077 0.000 1.131 273 R CA 1.136 57.269 56.100 0.055 0.000 0.955 273 R CB -0.110 30.212 30.300 0.037 0.000 0.851 273 R HN 0.149 nan 8.270 nan 0.000 0.432 274 K N 0.694 121.140 120.400 0.078 0.000 2.020 274 K HA -0.192 4.129 4.320 0.002 0.000 0.212 274 K C 2.158 178.846 176.600 0.146 0.000 1.050 274 K CA 1.878 58.222 56.287 0.095 0.000 0.929 274 K CB -0.478 32.067 32.500 0.075 0.000 0.714 274 K HN 0.302 nan 8.250 nan 0.000 0.443 275 I N 1.215 121.868 120.570 0.137 0.000 2.118 275 I HA -0.344 3.827 4.170 0.002 0.000 0.241 275 I C 2.495 178.713 176.117 0.168 0.000 1.070 275 I CA 1.267 62.667 61.300 0.165 0.000 1.327 275 I CB -0.414 37.654 38.000 0.114 0.000 1.034 275 I HN 0.094 nan 8.210 nan 0.000 0.405 276 L N 0.278 121.593 121.223 0.154 0.000 2.021 276 L HA -0.293 4.049 4.340 0.002 0.000 0.215 276 L C 2.581 179.618 176.870 0.279 0.000 1.074 276 L CA 1.730 56.703 54.840 0.222 0.000 0.760 276 L CB -0.617 41.545 42.059 0.172 0.000 0.889 276 L HN 0.276 nan 8.230 nan 0.000 0.433 277 E N -0.760 119.557 120.200 0.195 0.000 2.038 277 E HA -0.276 4.075 4.350 0.002 0.000 0.195 277 E C 2.000 178.747 176.600 0.246 0.000 1.000 277 E CA 1.670 58.181 56.400 0.185 0.000 0.803 277 E CB -0.231 29.547 29.700 0.130 0.000 0.750 277 E HN 0.354 nan 8.360 nan 0.000 0.448 278 F N 1.418 121.414 119.950 0.077 0.000 2.171 278 F HA -0.134 4.394 4.527 0.002 0.000 0.300 278 F C 1.815 177.640 175.800 0.042 0.000 1.090 278 F CA 1.119 59.150 58.000 0.051 0.000 1.293 278 F CB -0.359 38.661 39.000 0.033 0.000 1.013 278 F HN -0.041 nan 8.300 nan 0.000 0.486 279 L N -0.989 120.161 121.223 -0.122 0.000 1.990 279 L HA -0.299 4.042 4.340 0.002 0.000 0.213 279 L C 2.152 178.853 176.870 -0.281 0.000 1.072 279 L CA 1.790 56.450 54.840 -0.299 0.000 0.755 279 L CB -1.034 40.904 42.059 -0.201 0.000 0.889 279 L HN 0.134 nan 8.230 nan 0.000 0.432 280 Y N -0.002 120.250 120.300 -0.080 0.000 2.529 280 Y HA -0.022 4.529 4.550 0.002 0.000 0.290 280 Y C 1.842 177.723 175.900 -0.033 0.000 1.177 280 Y CA -0.172 57.898 58.100 -0.049 0.000 1.305 280 Y CB -0.267 38.181 38.460 -0.020 0.000 1.047 280 Y HN 0.209 nan 8.280 nan 0.000 0.522 281 S N 0.000 115.745 115.700 0.074 0.000 2.498 281 S HA 0.000 4.471 4.470 0.002 0.000 0.327 281 S CA 0.000 58.250 58.200 0.083 0.000 1.107 281 S CB 0.000 63.308 63.200 0.180 0.000 0.593 281 S HN 0.000 nan 8.310 nan 0.000 0.517