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 3enz_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLLRHLKISK EQITPVVLVV GDPGRVDKIK VVCDSYVDLA YNREYKSVEC DATA SEQUENCE HYKGQKFLCV SHGVGSAGCA VCFEELCQNG AKVIIRAGSC GSLQPDLIKR DATA SEQUENCE GDICICNAAV REDRVSHLLI HGDFPAVGDF DVYDTLNKCA QELNVPVFNG DATA SEQUENCE ISVSSDMYYP NKIIPSRLED YSKANAAVVE MELATLMVIG TLRKVKTGGI DATA SEQUENCE LIVDGCPFKW DEGDFDNNLV PHQLENMIKI ALGACAKLAT KYALE 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.510 175.510 0.001 0.000 1.280 3 N CA 0.000 53.050 53.050 0.001 0.000 0.885 3 N CB 0.000 38.487 38.487 0.000 0.000 1.341 4 L N 3.039 124.260 121.223 -0.003 0.000 2.334 4 L HA 0.471 4.811 4.340 0.001 0.000 0.277 4 L C 0.299 177.164 176.870 -0.009 0.000 1.075 4 L CA -0.674 54.165 54.840 -0.002 0.000 0.804 4 L CB 1.193 43.251 42.059 -0.002 0.000 1.174 4 L HN 0.282 nan 8.230 nan 0.000 0.438 5 L N 2.864 124.085 121.223 -0.003 0.000 2.483 5 L HA 0.070 4.410 4.340 0.001 0.000 0.276 5 L C 1.646 178.497 176.870 -0.032 0.000 1.213 5 L CA 0.012 54.847 54.840 -0.008 0.000 0.843 5 L CB 0.159 42.219 42.059 0.002 0.000 1.107 5 L HN 0.683 nan 8.230 nan 0.000 0.487 6 R N 0.554 121.021 120.500 -0.056 0.000 2.091 6 R HA -0.169 4.172 4.340 0.001 0.000 0.238 6 R C 1.586 177.677 176.300 -0.348 0.000 1.136 6 R CA 1.901 57.887 56.100 -0.190 0.000 0.959 6 R CB -0.053 30.125 30.300 -0.203 0.000 0.856 6 R HN 0.670 nan 8.270 nan 0.000 0.437 7 H N -1.346 117.683 119.070 -0.068 0.000 2.545 7 H HA 0.146 4.702 4.556 0.001 0.000 0.283 7 H C 1.761 177.047 175.328 -0.070 0.000 0.997 7 H CA 0.362 56.361 56.048 -0.081 0.000 1.269 7 H CB 0.215 29.836 29.762 -0.235 0.000 1.451 7 H HN 0.011 nan 8.280 nan 0.000 0.508 8 L N 0.370 121.586 121.223 -0.012 0.000 2.217 8 L HA -0.052 4.288 4.340 0.001 0.000 0.211 8 L C 0.407 177.321 176.870 0.073 0.000 1.107 8 L CA 0.529 55.389 54.840 0.033 0.000 0.783 8 L CB -0.116 41.946 42.059 0.004 0.000 0.919 8 L HN 0.165 nan 8.230 nan 0.000 0.442 9 K N 0.943 121.367 120.400 0.039 0.000 3.069 9 K HA -0.180 4.141 4.320 0.001 0.000 0.267 9 K C -0.217 176.408 176.600 0.040 0.000 1.082 9 K CA 0.988 57.295 56.287 0.034 0.000 0.782 9 K CB -2.288 30.241 32.500 0.049 0.000 1.230 9 K HN 0.614 nan 8.250 nan 0.000 0.488 10 I N -2.981 117.610 120.570 0.035 0.000 2.957 10 I HA 0.559 4.729 4.170 0.001 0.000 0.310 10 I C 0.683 176.814 176.117 0.022 0.000 1.063 10 I CA -0.951 60.369 61.300 0.034 0.000 1.033 10 I CB 2.268 40.292 38.000 0.041 0.000 1.230 10 I HN 0.064 nan 8.210 nan 0.000 0.447 11 S N 2.224 117.937 115.700 0.021 0.000 2.652 11 S HA 0.277 4.747 4.470 0.001 0.000 0.270 11 S C 0.894 175.504 174.600 0.017 0.000 1.243 11 S CA -0.485 57.725 58.200 0.017 0.000 0.999 11 S CB 1.718 64.928 63.200 0.016 0.000 0.973 11 S HN 0.922 nan 8.310 nan 0.000 0.544 12 K N 0.711 121.119 120.400 0.014 0.000 2.089 12 K HA -0.232 4.089 4.320 0.001 0.000 0.210 12 K C 1.536 178.145 176.600 0.016 0.000 1.048 12 K CA 2.200 58.495 56.287 0.014 0.000 0.926 12 K CB -0.350 32.158 32.500 0.013 0.000 0.714 12 K HN 0.748 nan 8.250 nan 0.000 0.448 13 E N 0.382 120.593 120.200 0.017 0.000 2.268 13 E HA -0.145 4.206 4.350 0.001 0.000 0.195 13 E C 1.679 178.291 176.600 0.020 0.000 0.995 13 E CA 1.073 57.485 56.400 0.019 0.000 0.836 13 E CB 0.114 29.826 29.700 0.019 0.000 0.763 13 E HN 0.433 nan 8.360 nan 0.000 0.491 14 Q N -0.240 119.572 119.800 0.020 0.000 2.451 14 Q HA 0.118 4.459 4.340 0.001 0.000 0.206 14 Q C 0.011 176.022 176.000 0.017 0.000 0.947 14 Q CA 0.057 55.872 55.803 0.021 0.000 0.937 14 Q CB 0.313 29.066 28.738 0.025 0.000 1.025 14 Q HN 0.295 nan 8.270 nan 0.000 0.511 15 I N 2.168 122.747 120.570 0.015 0.000 2.471 15 I HA 0.009 4.179 4.170 0.001 0.000 0.286 15 I C 0.610 176.726 176.117 -0.001 0.000 1.079 15 I CA -0.123 61.184 61.300 0.010 0.000 1.398 15 I CB 1.086 39.091 38.000 0.009 0.000 1.403 15 I HN 0.028 nan 8.210 nan 0.000 0.530 16 T N 3.013 117.565 114.554 -0.004 0.000 2.934 16 T HA 0.367 4.717 4.350 0.001 0.000 0.283 16 T C -1.900 172.753 174.700 -0.080 0.000 1.005 16 T CA -1.922 60.167 62.100 -0.019 0.000 1.041 16 T CB 1.519 70.397 68.868 0.017 0.000 1.042 16 T HN 0.268 nan 8.240 nan 0.000 0.505 17 P HA -0.018 nan 4.420 nan 0.000 0.216 17 P C 0.064 177.196 177.300 -0.280 0.000 1.153 17 P CA 0.578 63.433 63.100 -0.408 0.000 0.858 17 P CB -0.000 31.175 31.700 -0.875 0.000 0.789 18 V N -0.001 119.827 119.914 -0.142 0.000 2.435 18 V HA 0.279 4.400 4.120 0.001 0.000 0.290 18 V C -0.048 176.052 176.094 0.010 0.000 1.030 18 V CA -0.583 61.665 62.300 -0.087 0.000 0.881 18 V CB 2.184 33.943 31.823 -0.107 0.000 0.983 18 V HN -0.303 nan 8.190 nan 0.000 0.445 19 V N 5.653 125.559 119.914 -0.012 0.000 2.577 19 V HA 0.409 4.529 4.120 0.001 0.000 0.303 19 V C -0.590 175.521 176.094 0.028 0.000 1.042 19 V CA -0.668 61.665 62.300 0.054 0.000 0.872 19 V CB 1.869 33.720 31.823 0.048 0.000 0.998 19 V HN 0.671 nan 8.190 nan 0.000 0.423 20 L N 7.473 128.748 121.223 0.088 0.000 2.281 20 L HA 0.678 5.018 4.340 0.001 0.000 0.285 20 L C -0.091 176.834 176.870 0.092 0.000 1.074 20 L CA 0.201 55.076 54.840 0.058 0.000 0.817 20 L CB 1.301 43.414 42.059 0.089 0.000 1.168 20 L HN 0.612 nan 8.230 nan 0.000 0.434 21 V N 4.696 124.673 119.914 0.106 0.000 2.667 21 V HA 0.952 5.073 4.120 0.001 0.000 0.308 21 V C -0.408 175.777 176.094 0.152 0.000 1.048 21 V CA -0.375 62.045 62.300 0.200 0.000 0.928 21 V CB 1.586 33.665 31.823 0.427 0.000 1.004 21 V HN 0.808 nan 8.190 nan 0.000 0.444 22 V N 0.504 120.420 119.914 0.003 0.000 3.114 22 V HA 0.892 5.012 4.120 0.001 0.000 0.308 22 V C 0.846 176.564 176.094 -0.627 0.000 1.168 22 V CA 0.177 62.378 62.300 -0.164 0.000 1.015 22 V CB 1.248 33.009 31.823 -0.103 0.000 1.050 22 V HN 1.108 nan 8.190 nan 0.000 0.433 23 G N 0.358 108.814 108.800 -0.572 0.000 2.395 23 G HA2 -0.022 3.938 3.960 0.001 0.000 0.214 23 G HA3 -0.022 3.938 3.960 0.001 0.000 0.214 23 G C 0.328 175.047 174.900 -0.301 0.000 1.177 23 G CA 1.038 45.773 45.100 -0.609 0.000 0.794 23 G HN 0.858 nan 8.290 nan 0.000 0.532 24 D N 0.542 120.828 120.400 -0.190 0.000 2.347 24 D HA 0.263 4.903 4.640 0.001 0.000 0.235 24 D C -1.175 175.044 176.300 -0.135 0.000 1.149 24 D CA -2.550 51.376 54.000 -0.124 0.000 0.850 24 D CB 1.976 42.724 40.800 -0.087 0.000 1.061 24 D HN -0.002 nan 8.370 nan 0.000 0.487 25 P HA -0.108 nan 4.420 nan 0.000 0.218 25 P C 1.363 178.547 177.300 -0.193 0.000 1.146 25 P CA 0.833 63.816 63.100 -0.196 0.000 0.813 25 P CB 0.162 31.743 31.700 -0.200 0.000 0.778 26 G N 0.431 109.159 108.800 -0.120 0.000 2.442 26 G HA2 -0.287 3.673 3.960 0.001 0.000 0.219 26 G HA3 -0.287 3.673 3.960 0.001 0.000 0.219 26 G C 1.875 176.708 174.900 -0.112 0.000 1.141 26 G CA 0.645 45.684 45.100 -0.101 0.000 0.763 26 G HN 0.265 nan 8.290 nan 0.000 0.554 27 R N -0.193 120.241 120.500 -0.110 0.000 2.115 27 R HA 0.014 4.354 4.340 0.001 0.000 0.230 27 R C 2.652 178.880 176.300 -0.120 0.000 1.111 27 R CA 0.929 56.968 56.100 -0.102 0.000 0.976 27 R CB -0.242 30.006 30.300 -0.088 0.000 0.870 27 R HN 0.265 nan 8.270 nan 0.000 0.445 28 V N 1.687 121.515 119.914 -0.143 0.000 2.324 28 V HA -0.301 3.820 4.120 0.001 0.000 0.250 28 V C 1.606 177.581 176.094 -0.197 0.000 1.060 28 V CA 2.148 64.352 62.300 -0.159 0.000 1.042 28 V CB -0.474 31.239 31.823 -0.183 0.000 0.650 28 V HN 0.386 nan 8.190 nan 0.000 0.450 29 D N -0.281 119.999 120.400 -0.201 0.000 2.117 29 D HA -0.167 4.473 4.640 0.001 0.000 0.198 29 D C 2.169 178.355 176.300 -0.190 0.000 0.982 29 D CA 1.315 55.184 54.000 -0.219 0.000 0.828 29 D CB -0.190 40.509 40.800 -0.169 0.000 0.967 29 D HN 0.410 nan 8.370 nan 0.000 0.464 30 K N 0.416 120.733 120.400 -0.138 0.000 2.032 30 K HA -0.085 4.235 4.320 0.001 0.000 0.209 30 K C 2.267 178.797 176.600 -0.117 0.000 1.048 30 K CA 0.761 56.983 56.287 -0.108 0.000 0.927 30 K CB -0.091 32.358 32.500 -0.086 0.000 0.712 30 K HN 0.068 nan 8.250 nan 0.000 0.441 31 I N 1.639 122.133 120.570 -0.127 0.000 2.179 31 I HA -0.317 3.853 4.170 0.001 0.000 0.242 31 I C 2.328 178.352 176.117 -0.155 0.000 1.088 31 I CA 1.476 62.700 61.300 -0.126 0.000 1.357 31 I CB -0.344 37.596 38.000 -0.100 0.000 1.051 31 I HN 0.241 nan 8.210 nan 0.000 0.409 32 K N 1.483 121.747 120.400 -0.227 0.000 2.211 32 K HA -0.111 4.209 4.320 0.001 0.000 0.203 32 K C 1.860 178.325 176.600 -0.225 0.000 1.050 32 K CA 1.769 57.870 56.287 -0.310 0.000 0.945 32 K CB -0.568 31.544 32.500 -0.647 0.000 0.732 32 K HN 0.390 nan 8.250 nan 0.000 0.451 33 V N -1.237 118.564 119.914 -0.189 0.000 2.809 33 V HA -0.070 4.050 4.120 0.001 0.000 0.256 33 V C 2.066 178.164 176.094 0.006 0.000 1.080 33 V CA 0.761 63.032 62.300 -0.048 0.000 1.102 33 V CB -0.178 31.616 31.823 -0.047 0.000 0.705 33 V HN 0.112 nan 8.190 nan 0.000 0.475 34 V N 0.047 119.939 119.914 -0.036 0.000 2.548 34 V HA -0.073 4.048 4.120 0.001 0.000 0.249 34 V C 1.817 177.920 176.094 0.014 0.000 1.055 34 V CA 0.920 63.205 62.300 -0.025 0.000 1.065 34 V CB -0.664 31.105 31.823 -0.089 0.000 0.681 34 V HN 0.665 nan 8.190 nan 0.000 0.462 35 C N 1.026 120.330 119.300 0.006 0.000 2.705 35 C HA 0.048 4.509 4.460 0.001 0.000 0.382 35 C C 2.067 177.194 174.990 0.229 0.000 1.322 35 C CA -0.558 58.538 59.018 0.130 0.000 2.290 35 C CB 0.129 27.911 27.740 0.071 0.000 2.650 35 C HN 0.531 nan 8.230 nan 0.000 0.695 36 D N 0.393 120.965 120.400 0.288 0.000 2.117 36 D HA -0.039 4.602 4.640 0.001 0.000 0.197 36 D C 0.946 177.320 176.300 0.124 0.000 0.987 36 D CA 1.794 55.900 54.000 0.177 0.000 0.829 36 D CB -0.034 40.847 40.800 0.136 0.000 0.961 36 D HN 0.764 nan 8.370 nan 0.000 0.460 37 S N -1.514 114.276 115.700 0.150 0.000 2.672 37 S HA 0.583 5.054 4.470 0.001 0.000 0.271 37 S C -1.272 173.466 174.600 0.229 0.000 1.171 37 S CA -1.077 57.172 58.200 0.082 0.000 0.817 37 S CB 1.921 65.057 63.200 -0.106 0.000 1.150 37 S HN 0.273 nan 8.310 nan 0.000 0.478 38 Y N -2.304 118.043 120.300 0.079 0.000 2.689 38 Y HA 0.839 5.389 4.550 0.001 0.000 0.333 38 Y C -2.014 173.933 175.900 0.078 0.000 1.208 38 Y CA -1.433 56.732 58.100 0.109 0.000 1.055 38 Y CB 0.887 39.356 38.460 0.014 0.000 1.304 38 Y HN 0.607 nan 8.280 nan 0.000 0.455 39 V N 2.317 122.354 119.914 0.205 0.000 2.569 39 V HA 0.273 4.393 4.120 0.001 0.000 0.301 39 V C -1.173 175.042 176.094 0.202 0.000 1.044 39 V CA -0.893 61.469 62.300 0.103 0.000 0.874 39 V CB 1.545 33.415 31.823 0.078 0.000 1.002 39 V HN 0.774 nan 8.190 nan 0.000 0.424 40 D N 4.291 124.823 120.400 0.220 0.000 2.417 40 D HA 0.232 4.873 4.640 0.001 0.000 0.250 40 D C 0.817 177.177 176.300 0.100 0.000 1.166 40 D CA 0.204 54.301 54.000 0.161 0.000 0.881 40 D CB 1.936 42.827 40.800 0.153 0.000 1.164 40 D HN 0.358 nan 8.370 nan 0.000 0.467 41 L N 0.944 122.216 121.223 0.082 0.000 2.262 41 L HA 0.336 4.676 4.340 0.001 0.000 0.197 41 L C 0.967 177.885 176.870 0.080 0.000 1.073 41 L CA 0.404 55.286 54.840 0.070 0.000 0.800 41 L CB -0.014 42.080 42.059 0.059 0.000 0.987 41 L HN 0.399 nan 8.230 nan 0.000 0.470 42 A N -1.489 121.389 122.820 0.097 0.000 2.601 42 A HA 0.543 4.864 4.320 0.001 0.000 0.291 42 A C -2.107 175.603 177.584 0.211 0.000 1.075 42 A CA -0.297 51.820 52.037 0.134 0.000 0.671 42 A CB 1.082 20.151 19.000 0.115 0.000 1.277 42 A HN 0.131 nan 8.150 nan 0.000 0.417 43 Y N 2.078 122.411 120.300 0.055 0.000 2.317 43 Y HA 0.440 4.990 4.550 0.001 0.000 0.329 43 Y C -0.923 175.014 175.900 0.060 0.000 1.101 43 Y CA -0.598 57.536 58.100 0.056 0.000 1.228 43 Y CB 0.995 39.474 38.460 0.032 0.000 1.123 43 Y HN 0.853 nan 8.280 nan 0.000 0.457 44 N N 6.351 125.215 118.700 0.274 0.000 2.296 44 N HA 0.490 5.230 4.740 0.001 0.000 0.294 44 N C -0.422 175.170 175.510 0.136 0.000 1.033 44 N CA -0.056 53.062 53.050 0.112 0.000 0.839 44 N CB 1.752 40.328 38.487 0.148 0.000 1.395 44 N HN 0.947 nan 8.380 nan 0.000 0.479 45 R N 0.286 120.768 120.500 -0.030 0.000 3.835 45 R HA -0.236 4.104 4.340 0.001 0.000 0.455 45 R C 0.847 177.061 176.300 -0.144 0.000 0.241 45 R CA 2.085 58.139 56.100 -0.077 0.000 1.439 45 R CB -1.039 29.283 30.300 0.036 0.000 0.987 45 R HN 0.789 nan 8.270 nan 0.000 0.570 46 E N 1.623 121.629 120.200 -0.323 0.000 2.502 46 E HA -0.061 4.289 4.350 0.001 0.000 0.194 46 E C -0.170 176.333 176.600 -0.162 0.000 1.062 46 E CA 0.972 57.203 56.400 -0.282 0.000 0.867 46 E CB 0.090 29.515 29.700 -0.458 0.000 0.888 46 E HN 0.516 nan 8.360 nan 0.000 0.510 47 Y N 1.807 122.251 120.300 0.239 0.000 2.504 47 Y HA 0.352 4.903 4.550 0.001 0.000 0.339 47 Y C 0.275 176.308 175.900 0.220 0.000 0.974 47 Y CA -0.771 57.434 58.100 0.174 0.000 1.232 47 Y CB 1.042 39.583 38.460 0.135 0.000 1.108 47 Y HN -0.208 nan 8.280 nan 0.000 0.509 48 K N 2.313 122.795 120.400 0.136 0.000 2.274 48 K HA 0.573 4.893 4.320 0.001 0.000 0.262 48 K C -0.958 175.628 176.600 -0.023 0.000 0.961 48 K CA -0.404 55.818 56.287 -0.108 0.000 0.833 48 K CB 1.010 33.114 32.500 -0.659 0.000 1.102 48 K HN 0.518 nan 8.250 nan 0.000 0.436 49 S N 2.436 118.150 115.700 0.023 0.000 2.519 49 S HA 0.483 4.954 4.470 0.001 0.000 0.309 49 S C -1.189 173.422 174.600 0.019 0.000 1.100 49 S CA -0.698 57.525 58.200 0.037 0.000 1.059 49 S CB 1.622 64.865 63.200 0.071 0.000 1.008 49 S HN 0.364 nan 8.310 nan 0.000 0.478 50 V N 2.886 122.803 119.914 0.005 0.000 2.709 50 V HA 0.422 4.543 4.120 0.001 0.000 0.308 50 V C -0.163 175.933 176.094 0.003 0.000 1.062 50 V CA -0.866 61.444 62.300 0.017 0.000 0.901 50 V CB 1.968 33.773 31.823 -0.030 0.000 1.003 50 V HN 0.870 nan 8.190 nan 0.000 0.425 51 E N 2.924 123.137 120.200 0.021 0.000 2.152 51 E HA 0.318 4.668 4.350 0.001 0.000 0.285 51 E C -1.018 175.497 176.600 -0.142 0.000 1.043 51 E CA -0.399 55.956 56.400 -0.075 0.000 0.839 51 E CB 0.843 30.523 29.700 -0.034 0.000 1.069 51 E HN 0.784 nan 8.360 nan 0.000 0.399 52 C N 4.766 123.840 119.300 -0.376 0.000 2.365 52 C HA 0.412 4.873 4.460 0.001 0.000 0.351 52 C C -0.240 174.301 174.990 -0.749 0.000 1.240 52 C CA -0.673 58.063 59.018 -0.469 0.000 2.062 52 C CB 0.198 27.516 27.740 -0.702 0.000 2.387 52 C HN 0.703 nan 8.230 nan 0.000 0.537 53 H N 1.766 120.709 119.070 -0.211 0.000 2.646 53 H HA 0.401 4.957 4.556 0.001 0.000 0.328 53 H C -1.461 173.898 175.328 0.051 0.000 0.998 53 H CA -0.124 55.859 56.048 -0.109 0.000 1.225 53 H CB 1.486 31.223 29.762 -0.041 0.000 1.457 53 H HN 0.716 nan 8.280 nan 0.000 0.505 54 Y N 2.437 122.735 120.300 -0.002 0.000 2.358 54 Y HA 0.118 4.668 4.550 0.001 0.000 0.324 54 Y C -0.075 175.922 175.900 0.163 0.000 1.123 54 Y CA -1.231 56.931 58.100 0.105 0.000 1.067 54 Y CB 0.782 39.357 38.460 0.191 0.000 1.230 54 Y HN 0.698 nan 8.280 nan 0.000 0.429 55 K N 4.327 124.545 120.400 -0.304 0.000 3.117 55 K HA -0.216 4.105 4.320 0.001 0.000 0.269 55 K C 0.853 177.423 176.600 -0.051 0.000 1.098 55 K CA 1.103 57.231 56.287 -0.265 0.000 0.785 55 K CB -1.566 30.706 32.500 -0.380 0.000 1.242 55 K HN 1.502 nan 8.250 nan 0.000 0.491 56 G N -0.937 107.870 108.800 0.012 0.000 2.199 56 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 56 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 56 G C -0.104 174.855 174.900 0.098 0.000 0.982 56 G CA 0.501 45.631 45.100 0.050 0.000 0.632 56 G HN 0.248 nan 8.290 nan 0.000 0.529 57 Q N -0.172 119.713 119.800 0.141 0.000 2.248 57 Q HA 0.674 5.014 4.340 0.001 0.000 0.263 57 Q C -0.287 175.772 176.000 0.098 0.000 1.007 57 Q CA -0.654 55.261 55.803 0.187 0.000 0.877 57 Q CB 1.937 30.862 28.738 0.312 0.000 1.315 57 Q HN 0.411 nan 8.270 nan 0.000 0.454 58 K N 1.748 122.181 120.400 0.055 0.000 2.394 58 K HA 0.562 4.883 4.320 0.001 0.000 0.260 58 K C -1.500 175.079 176.600 -0.033 0.000 0.967 58 K CA -0.365 55.800 56.287 -0.202 0.000 0.855 58 K CB 0.555 32.974 32.500 -0.135 0.000 1.101 58 K HN 0.497 nan 8.250 nan 0.000 0.433 59 F N 2.032 121.908 119.950 -0.123 0.000 2.641 59 F HA 0.447 4.974 4.527 0.001 0.000 0.308 59 F C -1.426 174.331 175.800 -0.072 0.000 1.105 59 F CA -1.413 56.542 58.000 -0.075 0.000 0.964 59 F CB 0.781 39.758 39.000 -0.038 0.000 1.294 59 F HN 0.116 nan 8.300 nan 0.000 0.442 60 L N 2.290 123.590 121.223 0.127 0.000 2.417 60 L HA 0.398 4.738 4.340 0.001 0.000 0.268 60 L C -0.157 176.805 176.870 0.153 0.000 1.158 60 L CA -0.673 54.208 54.840 0.067 0.000 0.819 60 L CB 1.247 43.342 42.059 0.061 0.000 1.112 60 L HN 0.915 nan 8.230 nan 0.000 0.458 61 C N 4.082 123.426 119.300 0.073 0.000 2.298 61 C HA 0.719 5.179 4.460 0.001 0.000 0.323 61 C C -0.132 174.882 174.990 0.040 0.000 1.284 61 C CA -0.317 58.745 59.018 0.073 0.000 1.577 61 C CB 0.500 28.259 27.740 0.032 0.000 2.249 61 C HN 0.559 nan 8.230 nan 0.000 0.497 62 V N 6.585 126.541 119.914 0.070 0.000 2.531 62 V HA 0.512 4.632 4.120 0.001 0.000 0.301 62 V C 0.215 176.361 176.094 0.086 0.000 1.034 62 V CA -0.357 61.995 62.300 0.087 0.000 0.865 62 V CB 2.105 34.010 31.823 0.137 0.000 0.995 62 V HN 0.991 nan 8.190 nan 0.000 0.424 63 S N 2.053 117.778 115.700 0.041 0.000 2.565 63 S HA 0.353 4.823 4.470 0.001 0.000 0.274 63 S C 0.457 175.137 174.600 0.134 0.000 1.309 63 S CA -0.067 58.120 58.200 -0.021 0.000 1.043 63 S CB 0.740 63.878 63.200 -0.103 0.000 0.939 63 S HN 1.060 nan 8.310 nan 0.000 0.504 64 H N 0.183 119.335 119.070 0.138 0.000 2.827 64 H HA 0.537 5.093 4.556 0.001 0.000 0.269 64 H C 0.959 176.290 175.328 0.004 0.000 1.031 64 H CA -0.333 55.800 56.048 0.141 0.000 1.202 64 H CB -0.496 29.280 29.762 0.023 0.000 1.511 64 H HN 1.196 nan 8.280 nan 0.000 0.517 65 G N 0.176 108.971 108.800 -0.008 0.000 2.829 65 G HA2 -0.200 3.761 3.960 0.001 0.000 0.628 65 G HA3 -0.200 3.761 3.960 0.001 0.000 0.628 65 G C -0.682 174.281 174.900 0.106 0.000 1.412 65 G CA -0.440 44.635 45.100 -0.042 0.000 0.864 65 G HN 0.441 nan 8.290 nan 0.000 0.544 66 V N 1.993 121.919 119.914 0.021 0.000 2.508 66 V HA 0.591 4.711 4.120 0.001 0.000 0.281 66 V C 1.318 177.433 176.094 0.035 0.000 1.041 66 V CA 1.629 63.951 62.300 0.037 0.000 1.016 66 V CB 0.172 31.978 31.823 -0.029 0.000 0.984 66 V HN 2.715 nan 8.190 nan 0.000 0.478 67 G N 4.056 112.889 108.800 0.054 0.000 2.650 67 G HA2 -0.076 3.885 3.960 0.001 0.000 0.686 67 G HA3 -0.076 3.885 3.960 0.001 0.000 0.686 67 G C 0.508 175.400 174.900 -0.013 0.000 1.205 67 G CA -0.073 45.043 45.100 0.026 0.000 0.781 67 G HN 1.187 nan 8.290 nan 0.000 0.648 68 S N 0.189 115.886 115.700 -0.005 0.000 2.368 68 S HA 0.122 4.592 4.470 0.001 0.000 0.224 68 S C 2.727 177.294 174.600 -0.055 0.000 1.029 68 S CA 2.042 60.228 58.200 -0.025 0.000 0.988 68 S CB -0.366 62.847 63.200 0.023 0.000 0.838 68 S HN 2.240 nan 8.310 nan 0.000 0.462 69 A N 1.860 124.662 122.820 -0.030 0.000 1.930 69 A HA 0.255 4.576 4.320 0.001 0.000 0.217 69 A C 2.359 179.903 177.584 -0.067 0.000 1.175 69 A CA 1.487 53.501 52.037 -0.039 0.000 0.627 69 A CB -1.589 17.402 19.000 -0.015 0.000 0.815 69 A HN 0.643 nan 8.150 nan 0.000 0.443 70 G N -0.629 108.141 108.800 -0.050 0.000 2.408 70 G HA2 -0.204 3.756 3.960 0.001 0.000 0.215 70 G HA3 -0.204 3.756 3.960 0.001 0.000 0.215 70 G C 1.746 176.623 174.900 -0.038 0.000 1.156 70 G CA 1.373 46.469 45.100 -0.008 0.000 0.793 70 G HN 0.916 nan 8.290 nan 0.000 0.535 71 C N 0.322 119.499 119.300 -0.204 0.000 2.450 71 C HA 0.457 4.918 4.460 0.001 0.000 0.279 71 C C 3.159 177.606 174.990 -0.905 0.000 1.335 71 C CA 0.813 59.459 59.018 -0.620 0.000 1.749 71 C CB -0.941 26.265 27.740 -0.891 0.000 1.963 71 C HN 0.461 nan 8.230 nan 0.000 0.501 72 A N 1.311 123.869 122.820 -0.437 0.000 1.933 72 A HA -0.001 4.319 4.320 0.001 0.000 0.218 72 A C 2.439 179.901 177.584 -0.203 0.000 1.175 72 A CA 2.227 54.128 52.037 -0.227 0.000 0.628 72 A CB -0.929 18.020 19.000 -0.085 0.000 0.814 72 A HN 0.533 nan 8.150 nan 0.000 0.444 73 V N -0.798 118.971 119.914 -0.241 0.000 2.255 73 V HA -0.354 3.766 4.120 0.001 0.000 0.247 73 V C 2.732 178.626 176.094 -0.333 0.000 1.051 73 V CA 2.075 64.195 62.300 -0.300 0.000 1.018 73 V CB -1.267 30.292 31.823 -0.440 0.000 0.641 73 V HN 0.830 nan 8.190 nan 0.000 0.445 74 C N -0.030 119.015 119.300 -0.424 0.000 2.413 74 C HA -0.234 4.226 4.460 0.001 0.000 0.277 74 C C 2.597 177.572 174.990 -0.024 0.000 1.228 74 C CA 1.484 60.305 59.018 -0.329 0.000 1.731 74 C CB -1.328 26.284 27.740 -0.214 0.000 2.042 74 C HN 0.587 nan 8.230 nan 0.000 0.468 75 F N 0.682 120.602 119.950 -0.050 0.000 2.134 75 F HA -0.097 4.431 4.527 0.001 0.000 0.299 75 F C 2.743 178.518 175.800 -0.042 0.000 1.097 75 F CA 1.174 59.153 58.000 -0.035 0.000 1.264 75 F CB -0.473 38.504 39.000 -0.038 0.000 1.001 75 F HN 0.287 nan 8.300 nan 0.000 0.479 76 E N 0.834 121.103 120.200 0.114 0.000 2.077 76 E HA -0.194 4.157 4.350 0.001 0.000 0.193 76 E C 1.922 178.539 176.600 0.027 0.000 0.989 76 E CA 1.156 57.585 56.400 0.047 0.000 0.800 76 E CB -0.429 29.273 29.700 0.004 0.000 0.746 76 E HN 0.576 nan 8.360 nan 0.000 0.452 77 E N 0.553 120.754 120.200 0.003 0.000 2.110 77 E HA -0.123 4.228 4.350 0.001 0.000 0.193 77 E C 2.336 178.949 176.600 0.021 0.000 0.988 77 E CA 0.543 56.944 56.400 0.001 0.000 0.804 77 E CB -0.061 29.622 29.700 -0.029 0.000 0.745 77 E HN 0.198 nan 8.360 nan 0.000 0.458 78 L N 0.112 121.364 121.223 0.048 0.000 2.005 78 L HA -0.190 4.150 4.340 0.001 0.000 0.207 78 L C 2.626 179.516 176.870 0.032 0.000 1.072 78 L CA 0.871 55.742 54.840 0.052 0.000 0.744 78 L CB -0.387 41.727 42.059 0.091 0.000 0.895 78 L HN 0.264 nan 8.230 nan 0.000 0.433 79 C N -0.630 118.693 119.300 0.039 0.000 2.435 79 C HA -0.122 4.339 4.460 0.001 0.000 0.279 79 C C 2.650 177.648 174.990 0.013 0.000 1.321 79 C CA 0.500 59.529 59.018 0.018 0.000 1.752 79 C CB -0.773 26.981 27.740 0.022 0.000 1.959 79 C HN 0.514 nan 8.230 nan 0.000 0.500 80 Q N 0.245 120.055 119.800 0.016 0.000 2.451 80 Q HA 0.065 4.406 4.340 0.001 0.000 0.206 80 Q C 0.626 176.632 176.000 0.011 0.000 0.947 80 Q CA 0.536 56.346 55.803 0.012 0.000 0.937 80 Q CB 0.036 28.780 28.738 0.010 0.000 1.025 80 Q HN 0.710 nan 8.270 nan 0.000 0.511 81 N N -1.039 117.668 118.700 0.011 0.000 2.299 81 N HA 0.139 4.879 4.740 0.001 0.000 0.246 81 N C 0.312 175.826 175.510 0.007 0.000 1.254 81 N CA 0.627 53.683 53.050 0.011 0.000 0.879 81 N CB 1.998 40.492 38.487 0.012 0.000 1.214 81 N HN 0.271 nan 8.380 nan 0.000 0.510 82 G N 0.276 109.077 108.800 0.002 0.000 2.227 82 G HA2 -0.157 3.803 3.960 0.001 0.000 0.168 82 G HA3 -0.157 3.803 3.960 0.001 0.000 0.168 82 G C 0.205 175.082 174.900 -0.039 0.000 1.006 82 G CA -0.116 44.979 45.100 -0.008 0.000 0.684 82 G HN 0.468 nan 8.290 nan 0.000 0.489 83 A N 0.335 123.135 122.820 -0.034 0.000 2.511 83 A HA 0.624 4.945 4.320 0.001 0.000 0.242 83 A C 1.288 178.823 177.584 -0.081 0.000 1.069 83 A CA 0.858 52.858 52.037 -0.062 0.000 0.763 83 A CB 0.457 19.438 19.000 -0.031 0.000 1.001 83 A HN 0.154 nan 8.150 nan 0.000 0.498 84 K N 0.836 121.147 120.400 -0.147 0.000 2.399 84 K HA 0.276 4.596 4.320 0.001 0.000 0.196 84 K C -0.534 176.017 176.600 -0.081 0.000 1.103 84 K CA 0.590 56.804 56.287 -0.122 0.000 0.986 84 K CB 0.814 33.165 32.500 -0.248 0.000 0.952 84 K HN 0.451 nan 8.250 nan 0.000 0.541 85 V N 2.304 122.154 119.914 -0.106 0.000 2.711 85 V HA 0.444 4.565 4.120 0.001 0.000 0.304 85 V C -0.970 175.071 176.094 -0.088 0.000 1.097 85 V CA -0.736 61.517 62.300 -0.077 0.000 0.906 85 V CB 2.479 34.260 31.823 -0.070 0.000 1.015 85 V HN -0.009 nan 8.190 nan 0.000 0.427 86 I N 5.591 126.104 120.570 -0.094 0.000 2.478 86 I HA 0.523 4.693 4.170 0.001 0.000 0.287 86 I C -0.826 175.224 176.117 -0.111 0.000 1.042 86 I CA -0.404 60.829 61.300 -0.112 0.000 1.067 86 I CB 2.148 40.040 38.000 -0.181 0.000 1.233 86 I HN 0.431 nan 8.210 nan 0.000 0.431 87 I N 5.910 126.428 120.570 -0.085 0.000 2.336 87 I HA 0.377 4.547 4.170 0.001 0.000 0.292 87 I C 0.256 176.354 176.117 -0.031 0.000 0.991 87 I CA -0.544 60.717 61.300 -0.064 0.000 1.227 87 I CB 1.490 39.448 38.000 -0.070 0.000 1.366 87 I HN 0.534 nan 8.210 nan 0.000 0.466 88 R N 5.707 126.197 120.500 -0.016 0.000 2.254 88 R HA 0.682 5.023 4.340 0.001 0.000 0.318 88 R C -0.873 175.464 176.300 0.061 0.000 1.031 88 R CA -0.365 55.773 56.100 0.064 0.000 0.905 88 R CB 1.073 31.424 30.300 0.085 0.000 1.050 88 R HN 0.734 nan 8.270 nan 0.000 0.456 89 A N 3.500 126.361 122.820 0.069 0.000 2.285 89 A HA 0.648 4.969 4.320 0.001 0.000 0.310 89 A C -0.464 177.151 177.584 0.051 0.000 1.266 89 A CA -0.344 51.716 52.037 0.040 0.000 0.832 89 A CB 1.439 20.443 19.000 0.006 0.000 1.163 89 A HN 0.895 nan 8.150 nan 0.000 0.499 90 G N 0.474 109.310 108.800 0.060 0.000 3.022 90 G HA2 0.697 4.658 3.960 0.001 0.000 0.284 90 G HA3 0.697 4.658 3.960 0.001 0.000 0.284 90 G C -0.320 174.611 174.900 0.053 0.000 1.375 90 G CA 0.096 45.241 45.100 0.074 0.000 0.902 90 G HN 1.355 nan 8.290 nan 0.000 0.538 91 S N -2.279 113.460 115.700 0.066 0.000 2.664 91 S HA 0.804 5.275 4.470 0.001 0.000 0.304 91 S C -0.068 174.587 174.600 0.092 0.000 1.099 91 S CA -0.196 58.042 58.200 0.062 0.000 1.003 91 S CB 1.086 64.318 63.200 0.053 0.000 1.092 91 S HN 1.967 nan 8.310 nan 0.000 0.525 92 C N -0.888 118.465 119.300 0.088 0.000 3.321 92 C HA 0.962 5.423 4.460 0.001 0.000 0.329 92 C C 0.287 175.336 174.990 0.099 0.000 1.394 92 C CA -0.380 58.694 59.018 0.092 0.000 1.291 92 C CB 0.720 28.492 27.740 0.053 0.000 1.606 92 C HN 1.256 nan 8.230 nan 0.000 0.463 93 G N 0.587 109.431 108.800 0.073 0.000 2.389 93 G HA2 0.561 4.522 3.960 0.001 0.000 0.328 93 G HA3 0.561 4.522 3.960 0.001 0.000 0.328 93 G C -0.382 174.485 174.900 -0.054 0.000 1.133 93 G CA -0.010 45.112 45.100 0.037 0.000 0.891 93 G HN 1.428 nan 8.290 nan 0.000 0.485 94 S N 0.723 116.383 115.700 -0.065 0.000 2.528 94 S HA 0.198 4.668 4.470 0.001 0.000 0.277 94 S C 1.089 175.605 174.600 -0.140 0.000 1.297 94 S CA -0.676 57.467 58.200 -0.096 0.000 1.052 94 S CB 0.395 63.546 63.200 -0.081 0.000 0.917 94 S HN 0.416 nan 8.310 nan 0.000 0.492 95 L N 3.727 124.895 121.223 -0.091 0.000 2.640 95 L HA 0.286 4.626 4.340 0.001 0.000 0.230 95 L C 0.411 177.357 176.870 0.127 0.000 1.123 95 L CA 0.027 54.870 54.840 0.005 0.000 0.900 95 L CB 0.029 42.105 42.059 0.029 0.000 1.146 95 L HN 0.572 nan 8.230 nan 0.000 0.484 96 Q N 0.467 120.279 119.800 0.020 0.000 2.965 96 Q HA 0.234 4.575 4.340 0.001 0.000 0.288 96 Q C -1.896 174.088 176.000 -0.027 0.000 0.974 96 Q CA -1.512 54.292 55.803 0.000 0.000 0.849 96 Q CB 1.158 29.861 28.738 -0.058 0.000 1.280 96 Q HN 0.066 nan 8.270 nan 0.000 0.441 97 P HA -0.127 nan 4.420 nan 0.000 0.222 97 P C 0.357 177.658 177.300 0.002 0.000 1.147 97 P CA 0.919 64.033 63.100 0.023 0.000 0.790 97 P CB 0.544 32.293 31.700 0.081 0.000 0.780 98 D N -0.945 119.455 120.400 -0.000 0.000 2.312 98 D HA -0.045 4.595 4.640 0.001 0.000 0.211 98 D C 1.722 178.017 176.300 -0.008 0.000 0.964 98 D CA 0.692 54.693 54.000 0.001 0.000 0.877 98 D CB 0.023 40.826 40.800 0.004 0.000 0.924 98 D HN 0.215 nan 8.370 nan 0.000 0.515 99 L N -0.850 120.340 121.223 -0.054 0.000 2.641 99 L HA 0.307 4.648 4.340 0.001 0.000 0.207 99 L C 0.034 176.757 176.870 -0.246 0.000 1.049 99 L CA 0.333 55.123 54.840 -0.084 0.000 0.866 99 L CB 0.692 42.690 42.059 -0.103 0.000 1.264 99 L HN -0.267 nan 8.230 nan 0.000 0.483 100 I N 1.940 122.284 120.570 -0.377 0.000 2.339 100 I HA 0.330 4.501 4.170 0.001 0.000 0.290 100 I C -0.534 175.463 176.117 -0.200 0.000 0.994 100 I CA -0.612 60.368 61.300 -0.533 0.000 1.191 100 I CB 1.155 38.756 38.000 -0.664 0.000 1.343 100 I HN 0.020 nan 8.210 nan 0.000 0.458 101 K N 5.237 125.580 120.400 -0.095 0.000 2.306 101 K HA 0.505 4.826 4.320 0.001 0.000 0.236 101 K C -0.327 176.274 176.600 0.001 0.000 1.013 101 K CA -1.162 55.115 56.287 -0.015 0.000 0.857 101 K CB 1.408 33.924 32.500 0.027 0.000 1.214 101 K HN 0.477 nan 8.250 nan 0.000 0.449 102 R N 0.020 120.526 120.500 0.010 0.000 2.537 102 R HA -0.001 4.340 4.340 0.001 0.000 0.281 102 R C 0.790 177.087 176.300 -0.006 0.000 0.988 102 R CA 1.961 58.059 56.100 -0.002 0.000 1.077 102 R CB -0.326 29.970 30.300 -0.006 0.000 0.932 102 R HN 0.922 nan 8.270 nan 0.000 0.409 103 G N 2.947 111.731 108.800 -0.026 0.000 2.253 103 G HA2 -0.249 3.711 3.960 0.001 0.000 0.251 103 G HA3 -0.249 3.711 3.960 0.001 0.000 0.251 103 G C -0.172 174.719 174.900 -0.014 0.000 0.998 103 G CA 0.244 45.315 45.100 -0.049 0.000 0.621 103 G HN 0.656 nan 8.290 nan 0.000 0.524 104 D N 0.378 120.805 120.400 0.046 0.000 2.382 104 D HA 0.514 5.154 4.640 0.001 0.000 0.240 104 D C 0.840 177.210 176.300 0.117 0.000 1.146 104 D CA 0.282 54.364 54.000 0.136 0.000 0.897 104 D CB 0.835 41.773 40.800 0.230 0.000 1.197 104 D HN 0.362 nan 8.370 nan 0.000 0.432 105 I N 0.893 121.559 120.570 0.161 0.000 2.404 105 I HA 0.232 4.403 4.170 0.001 0.000 0.293 105 I C -0.375 175.845 176.117 0.171 0.000 0.992 105 I CA -0.675 60.689 61.300 0.107 0.000 1.149 105 I CB 1.836 39.858 38.000 0.037 0.000 1.315 105 I HN 0.180 nan 8.210 nan 0.000 0.446 106 C N 7.748 127.122 119.300 0.124 0.000 2.369 106 C HA 0.630 5.090 4.460 0.001 0.000 0.322 106 C C -0.264 174.773 174.990 0.079 0.000 1.258 106 C CA -0.505 58.596 59.018 0.138 0.000 1.487 106 C CB 0.188 28.000 27.740 0.120 0.000 2.165 106 C HN 0.655 nan 8.230 nan 0.000 0.483 107 I N 5.273 125.883 120.570 0.066 0.000 2.354 107 I HA 0.395 4.566 4.170 0.001 0.000 0.292 107 I C -0.202 176.013 176.117 0.163 0.000 0.989 107 I CA -0.064 61.261 61.300 0.042 0.000 1.188 107 I CB 1.046 38.985 38.000 -0.102 0.000 1.342 107 I HN 0.561 nan 8.210 nan 0.000 0.457 108 C N 5.040 124.448 119.300 0.180 0.000 2.379 108 C HA 0.291 4.752 4.460 0.001 0.000 0.323 108 C C 1.336 176.411 174.990 0.142 0.000 1.262 108 C CA -0.756 58.358 59.018 0.160 0.000 1.581 108 C CB 1.016 28.801 27.740 0.074 0.000 2.221 108 C HN 0.833 nan 8.230 nan 0.000 0.497 109 N N 1.317 119.979 118.700 -0.065 0.000 2.282 109 N HA 0.229 4.969 4.740 0.001 0.000 0.185 109 N C -0.059 175.395 175.510 -0.094 0.000 1.099 109 N CA 0.257 53.112 53.050 -0.324 0.000 0.878 109 N CB 0.550 38.394 38.487 -1.073 0.000 0.993 109 N HN 0.760 nan 8.380 nan 0.000 0.481 110 A N -0.552 122.236 122.820 -0.053 0.000 2.599 110 A HA 0.849 5.169 4.320 0.001 0.000 0.290 110 A C -1.757 175.808 177.584 -0.032 0.000 1.101 110 A CA -0.259 51.762 52.037 -0.027 0.000 0.674 110 A CB 1.162 20.147 19.000 -0.024 0.000 1.277 110 A HN 0.441 nan 8.150 nan 0.000 0.419 111 A N -0.383 122.413 122.820 -0.040 0.000 2.572 111 A HA 0.684 5.005 4.320 0.001 0.000 0.295 111 A C -1.011 176.521 177.584 -0.087 0.000 1.072 111 A CA -0.435 51.568 52.037 -0.057 0.000 0.691 111 A CB 1.046 20.028 19.000 -0.031 0.000 1.291 111 A HN 1.634 nan 8.150 nan 0.000 0.404 112 V N 1.864 121.686 119.914 -0.154 0.000 2.508 112 V HA 0.184 4.305 4.120 0.001 0.000 0.281 112 V C 0.807 176.850 176.094 -0.085 0.000 1.041 112 V CA 0.039 62.212 62.300 -0.211 0.000 1.016 112 V CB 0.599 32.093 31.823 -0.547 0.000 0.984 112 V HN 0.801 nan 8.190 nan 0.000 0.478 113 R N 3.162 123.662 120.500 0.000 0.000 4.680 113 R HA 0.116 4.456 4.340 0.001 0.000 0.222 113 R C 0.615 177.044 176.300 0.215 0.000 1.803 113 R CA -0.026 56.131 56.100 0.094 0.000 1.560 113 R CB -0.099 30.237 30.300 0.059 0.000 1.412 113 R HN 0.727 nan 8.270 nan 0.000 0.815 114 E N 2.320 122.585 120.200 0.109 0.000 2.422 114 E HA -0.042 4.308 4.350 0.001 0.000 0.267 114 E C -0.356 176.307 176.600 0.106 0.000 1.466 114 E CA -0.256 56.213 56.400 0.116 0.000 1.767 114 E CB 0.012 29.771 29.700 0.100 0.000 1.471 114 E HN 0.383 nan 8.360 nan 0.000 0.446 115 D N -1.010 119.483 120.400 0.156 0.000 2.666 115 D HA 0.166 4.807 4.640 0.001 0.000 0.252 115 D C 0.758 177.155 176.300 0.161 0.000 1.143 115 D CA -0.684 53.397 54.000 0.135 0.000 1.096 115 D CB 0.845 41.716 40.800 0.119 0.000 1.260 115 D HN -0.010 nan 8.370 nan 0.000 0.633 116 R N -0.783 119.796 120.500 0.130 0.000 2.194 116 R HA 0.194 4.535 4.340 0.001 0.000 0.194 116 R C 1.873 178.265 176.300 0.154 0.000 0.985 116 R CA 0.590 56.767 56.100 0.128 0.000 1.104 116 R CB -0.824 29.507 30.300 0.051 0.000 1.092 116 R HN 0.288 nan 8.270 nan 0.000 0.555 117 V N 1.054 121.024 119.914 0.092 0.000 2.392 117 V HA -0.225 3.895 4.120 0.001 0.000 0.249 117 V C 1.885 177.999 176.094 0.034 0.000 1.059 117 V CA 2.588 64.918 62.300 0.049 0.000 1.051 117 V CB -0.417 31.416 31.823 0.017 0.000 0.658 117 V HN 0.651 nan 8.190 nan 0.000 0.455 118 S N -0.950 114.768 115.700 0.031 0.000 2.382 118 S HA -0.283 4.188 4.470 0.001 0.000 0.228 118 S C 1.897 176.412 174.600 -0.142 0.000 1.027 118 S CA 1.703 59.861 58.200 -0.070 0.000 0.991 118 S CB -0.919 62.217 63.200 -0.107 0.000 0.823 118 S HN 0.814 nan 8.310 nan 0.000 0.469 119 H N 1.236 120.304 119.070 -0.003 0.000 2.491 119 H HA 0.166 4.723 4.556 0.001 0.000 0.290 119 H C 1.846 177.151 175.328 -0.039 0.000 1.050 119 H CA 1.302 57.346 56.048 -0.008 0.000 1.309 119 H CB -0.124 29.650 29.762 0.020 0.000 1.392 119 H HN 0.424 nan 8.280 nan 0.000 0.554 120 L N 0.358 121.617 121.223 0.060 0.000 2.492 120 L HA -0.016 4.325 4.340 0.001 0.000 0.223 120 L C 1.946 178.783 176.870 -0.056 0.000 1.132 120 L CA 0.272 55.115 54.840 0.006 0.000 0.850 120 L CB 0.080 42.148 42.059 0.014 0.000 0.966 120 L HN 0.157 nan 8.230 nan 0.000 0.454 121 L N -1.199 119.969 121.223 -0.092 0.000 2.388 121 L HA 0.260 4.601 4.340 0.001 0.000 0.209 121 L C 0.121 176.845 176.870 -0.243 0.000 1.061 121 L CA 0.199 54.954 54.840 -0.142 0.000 0.834 121 L CB 0.741 42.726 42.059 -0.123 0.000 1.029 121 L HN 0.082 nan 8.230 nan 0.000 0.473 122 I N -2.049 118.351 120.570 -0.283 0.000 2.841 122 I HA 0.307 4.478 4.170 0.001 0.000 0.298 122 I C -0.468 175.463 176.117 -0.310 0.000 1.304 122 I CA -0.631 60.418 61.300 -0.418 0.000 1.019 122 I CB 1.539 39.193 38.000 -0.577 0.000 1.282 122 I HN -0.039 nan 8.210 nan 0.000 0.432 123 H N 4.697 123.730 119.070 -0.061 0.000 3.038 123 H HA 0.061 4.617 4.556 0.001 0.000 0.338 123 H C 1.196 176.559 175.328 0.057 0.000 1.041 123 H CA 1.002 57.068 56.048 0.029 0.000 1.394 123 H CB 0.415 30.205 29.762 0.048 0.000 1.357 123 H HN 0.876 nan 8.280 nan 0.000 0.600 124 G N 2.432 111.383 108.800 0.252 0.000 2.462 124 G HA2 -0.247 3.713 3.960 0.001 0.000 0.220 124 G HA3 -0.247 3.713 3.960 0.001 0.000 0.220 124 G C 1.084 176.091 174.900 0.179 0.000 1.121 124 G CA 0.504 45.737 45.100 0.221 0.000 0.758 124 G HN 0.549 nan 8.290 nan 0.000 0.559 125 D N -0.519 119.995 120.400 0.190 0.000 2.310 125 D HA -0.024 4.617 4.640 0.001 0.000 0.212 125 D C 0.632 177.020 176.300 0.146 0.000 0.965 125 D CA -0.005 54.081 54.000 0.143 0.000 0.879 125 D CB -0.099 40.770 40.800 0.116 0.000 0.921 125 D HN 0.285 nan 8.370 nan 0.000 0.510 126 F N 2.607 122.570 119.950 0.022 0.000 2.484 126 F HA 0.187 4.714 4.527 0.001 0.000 0.360 126 F C -1.830 173.952 175.800 -0.031 0.000 1.101 126 F CA -2.059 55.937 58.000 -0.007 0.000 1.251 126 F CB 0.602 39.590 39.000 -0.019 0.000 1.132 126 F HN -0.178 nan 8.300 nan 0.000 0.570 127 P HA 0.213 nan 4.420 nan 0.000 0.279 127 P C -1.554 175.671 177.300 -0.124 0.000 1.239 127 P CA -0.480 62.483 63.100 -0.227 0.000 0.789 127 P CB 1.219 32.742 31.700 -0.296 0.000 0.933 128 A N 3.362 126.160 122.820 -0.038 0.000 2.415 128 A HA 0.450 4.771 4.320 0.001 0.000 0.309 128 A C -0.210 177.354 177.584 -0.033 0.000 1.356 128 A CA -0.372 51.660 52.037 -0.008 0.000 0.998 128 A CB -0.346 18.654 19.000 -0.001 0.000 1.145 128 A HN 0.469 nan 8.150 nan 0.000 0.545 129 V N 2.967 122.860 119.914 -0.034 0.000 2.841 129 V HA 0.805 4.926 4.120 0.001 0.000 0.310 129 V C 0.578 176.681 176.094 0.016 0.000 1.090 129 V CA 0.173 62.462 62.300 -0.018 0.000 0.930 129 V CB 2.089 33.864 31.823 -0.081 0.000 1.014 129 V HN 1.100 nan 8.190 nan 0.000 0.425 130 G N 2.838 111.681 108.800 0.071 0.000 2.528 130 G HA2 0.384 4.344 3.960 0.001 0.000 0.289 130 G HA3 0.384 4.344 3.960 0.001 0.000 0.289 130 G C -0.629 174.369 174.900 0.164 0.000 1.192 130 G CA -0.393 44.761 45.100 0.090 0.000 0.921 130 G HN 0.906 nan 8.290 nan 0.000 0.512 131 D N -0.667 119.811 120.400 0.130 0.000 2.425 131 D HA 0.115 4.756 4.640 0.001 0.000 0.247 131 D C 0.540 177.026 176.300 0.311 0.000 1.147 131 D CA -0.250 53.847 54.000 0.161 0.000 0.879 131 D CB 0.322 41.177 40.800 0.092 0.000 1.179 131 D HN 0.073 nan 8.370 nan 0.000 0.456 132 F N 1.972 121.929 119.950 0.011 0.000 2.710 132 F HA 0.083 4.611 4.527 0.001 0.000 0.298 132 F C 1.847 177.715 175.800 0.115 0.000 1.137 132 F CA 0.320 58.346 58.000 0.043 0.000 1.444 132 F CB -0.251 38.744 39.000 -0.008 0.000 1.111 132 F HN 0.524 nan 8.300 nan 0.000 0.580 133 D N -0.664 119.879 120.400 0.239 0.000 2.183 133 D HA -0.085 4.556 4.640 0.001 0.000 0.205 133 D C 2.201 178.564 176.300 0.105 0.000 0.962 133 D CA 0.716 54.802 54.000 0.143 0.000 0.849 133 D CB 0.286 41.148 40.800 0.102 0.000 0.978 133 D HN -0.020 nan 8.370 nan 0.000 0.488 134 V N 0.437 120.417 119.914 0.110 0.000 2.261 134 V HA -0.258 3.863 4.120 0.001 0.000 0.246 134 V C 2.047 178.190 176.094 0.080 0.000 1.047 134 V CA 1.824 64.168 62.300 0.072 0.000 1.015 134 V CB -0.899 30.961 31.823 0.062 0.000 0.642 134 V HN 0.337 nan 8.190 nan 0.000 0.446 135 Y N 1.571 121.854 120.300 -0.028 0.000 2.069 135 Y HA -0.349 4.202 4.550 0.001 0.000 0.278 135 Y C 2.396 178.243 175.900 -0.088 0.000 1.175 135 Y CA 2.410 60.457 58.100 -0.088 0.000 1.134 135 Y CB -0.502 37.842 38.460 -0.194 0.000 0.965 135 Y HN 0.403 nan 8.280 nan 0.000 0.498 136 D N -1.273 119.130 120.400 0.004 0.000 2.144 136 D HA -0.152 4.488 4.640 0.001 0.000 0.199 136 D C 2.003 178.244 176.300 -0.098 0.000 0.984 136 D CA 1.985 55.937 54.000 -0.079 0.000 0.834 136 D CB -0.228 40.592 40.800 0.033 0.000 0.955 136 D HN 0.431 nan 8.370 nan 0.000 0.465 137 T N 0.146 114.669 114.554 -0.052 0.000 2.708 137 T HA -0.095 4.256 4.350 0.001 0.000 0.266 137 T C 2.109 176.759 174.700 -0.084 0.000 1.037 137 T CA 0.859 62.928 62.100 -0.051 0.000 1.146 137 T CB -0.356 68.496 68.868 -0.026 0.000 0.865 137 T HN 0.138 nan 8.240 nan 0.000 0.435 138 L N 1.256 122.415 121.223 -0.107 0.000 1.990 138 L HA -0.190 4.151 4.340 0.001 0.000 0.213 138 L C 2.682 179.453 176.870 -0.164 0.000 1.072 138 L CA 1.212 55.977 54.840 -0.126 0.000 0.755 138 L CB -0.671 41.312 42.059 -0.127 0.000 0.889 138 L HN 0.232 nan 8.230 nan 0.000 0.432 139 N N 0.188 118.733 118.700 -0.258 0.000 2.069 139 N HA -0.194 4.546 4.740 0.001 0.000 0.191 139 N C 1.816 177.234 175.510 -0.153 0.000 1.031 139 N CA 1.404 54.302 53.050 -0.252 0.000 0.852 139 N CB -0.195 38.071 38.487 -0.368 0.000 1.018 139 N HN 0.340 nan 8.380 nan 0.000 0.423 140 K N 0.286 120.613 120.400 -0.123 0.000 2.063 140 K HA -0.032 4.289 4.320 0.001 0.000 0.208 140 K C 2.305 178.869 176.600 -0.060 0.000 1.048 140 K CA 1.099 57.339 56.287 -0.078 0.000 0.928 140 K CB -0.143 32.323 32.500 -0.058 0.000 0.713 140 K HN 0.192 nan 8.250 nan 0.000 0.442 141 C N 0.354 119.620 119.300 -0.058 0.000 2.429 141 C HA -0.078 4.382 4.460 0.001 0.000 0.277 141 C C 2.870 177.839 174.990 -0.037 0.000 1.262 141 C CA 0.767 59.764 59.018 -0.036 0.000 1.733 141 C CB -0.913 26.811 27.740 -0.027 0.000 2.010 141 C HN 0.561 nan 8.230 nan 0.000 0.483 142 A N -0.165 122.620 122.820 -0.058 0.000 1.883 142 A HA -0.304 4.016 4.320 0.001 0.000 0.217 142 A C 2.125 179.678 177.584 -0.052 0.000 1.186 142 A CA 2.145 54.148 52.037 -0.057 0.000 0.624 142 A CB -0.795 18.156 19.000 -0.081 0.000 0.822 142 A HN 0.735 nan 8.150 nan 0.000 0.444 143 Q N -0.883 118.880 119.800 -0.062 0.000 2.020 143 Q HA -0.206 4.134 4.340 0.001 0.000 0.202 143 Q C 1.976 177.955 176.000 -0.035 0.000 0.982 143 Q CA 1.588 57.359 55.803 -0.054 0.000 0.838 143 Q CB -0.144 28.558 28.738 -0.060 0.000 0.899 143 Q HN 0.607 nan 8.270 nan 0.000 0.423 144 E N 0.314 120.496 120.200 -0.029 0.000 2.130 144 E HA -0.190 4.160 4.350 0.001 0.000 0.196 144 E C 1.823 178.418 176.600 -0.009 0.000 0.998 144 E CA 0.996 57.386 56.400 -0.017 0.000 0.806 144 E CB -0.086 29.607 29.700 -0.012 0.000 0.738 144 E HN 0.450 nan 8.360 nan 0.000 0.459 145 L N 0.725 121.943 121.223 -0.008 0.000 2.591 145 L HA 0.045 4.385 4.340 0.001 0.000 0.228 145 L C 0.004 176.873 176.870 -0.002 0.000 1.133 145 L CA -0.113 54.728 54.840 0.002 0.000 0.880 145 L CB -0.228 41.837 42.059 0.010 0.000 1.033 145 L HN 0.019 nan 8.230 nan 0.000 0.450 146 N N 0.316 119.008 118.700 -0.013 0.000 2.725 146 N HA -0.150 4.591 4.740 0.001 0.000 0.251 146 N C -0.683 174.818 175.510 -0.015 0.000 1.031 146 N CA 0.438 53.478 53.050 -0.017 0.000 0.720 146 N CB -1.366 37.114 38.487 -0.011 0.000 0.930 146 N HN 0.037 nan 8.380 nan 0.000 0.543 147 V N 1.042 120.942 119.914 -0.023 0.000 2.334 147 V HA 0.312 4.432 4.120 0.001 0.000 0.281 147 V C -1.779 174.280 176.094 -0.058 0.000 1.016 147 V CA -1.389 60.897 62.300 -0.023 0.000 0.832 147 V CB 1.712 33.527 31.823 -0.014 0.000 0.999 147 V HN -0.024 nan 8.190 nan 0.000 0.439 148 P HA 0.261 nan 4.420 nan 0.000 0.268 148 P C -0.698 176.501 177.300 -0.168 0.000 1.205 148 P CA 0.181 63.196 63.100 -0.141 0.000 0.771 148 P CB 0.761 32.373 31.700 -0.147 0.000 0.858 149 V N -0.270 119.497 119.914 -0.245 0.000 3.049 149 V HA 0.613 4.733 4.120 0.001 0.000 0.309 149 V C -0.872 175.013 176.094 -0.349 0.000 1.148 149 V CA -1.006 61.176 62.300 -0.197 0.000 0.990 149 V CB 1.639 33.401 31.823 -0.102 0.000 1.039 149 V HN 0.192 nan 8.190 nan 0.000 0.430 150 F N 1.193 121.132 119.950 -0.019 0.000 2.408 150 F HA 0.653 5.181 4.527 0.001 0.000 0.325 150 F C 0.587 176.385 175.800 -0.004 0.000 1.082 150 F CA -0.213 57.783 58.000 -0.007 0.000 1.032 150 F CB 1.512 40.515 39.000 0.005 0.000 1.259 150 F HN 0.654 nan 8.300 nan 0.000 0.503 151 N N -0.526 118.306 118.700 0.219 0.000 2.229 151 N HA 0.797 5.537 4.740 0.001 0.000 0.298 151 N C -0.587 175.022 175.510 0.166 0.000 1.114 151 N CA -0.721 52.435 53.050 0.176 0.000 0.776 151 N CB 2.333 40.922 38.487 0.169 0.000 1.501 151 N HN 0.865 nan 8.380 nan 0.000 0.474 152 G N 0.075 108.958 108.800 0.138 0.000 2.327 152 G HA2 0.212 4.172 3.960 0.001 0.000 0.291 152 G HA3 0.212 4.172 3.960 0.001 0.000 0.291 152 G C -1.707 173.217 174.900 0.041 0.000 1.290 152 G CA -0.893 44.252 45.100 0.076 0.000 0.857 152 G HN 0.420 nan 8.290 nan 0.000 0.520 153 I N 1.098 121.676 120.570 0.012 0.000 2.472 153 I HA 0.458 4.628 4.170 0.001 0.000 0.290 153 I C 0.745 176.850 176.117 -0.020 0.000 1.016 153 I CA -0.320 60.971 61.300 -0.015 0.000 1.348 153 I CB 1.732 39.713 38.000 -0.032 0.000 1.417 153 I HN 0.376 nan 8.210 nan 0.000 0.521 154 S N 4.922 120.605 115.700 -0.028 0.000 2.480 154 S HA 0.378 4.849 4.470 0.001 0.000 0.286 154 S C -0.364 174.183 174.600 -0.087 0.000 1.180 154 S CA -0.731 57.447 58.200 -0.036 0.000 1.075 154 S CB 0.968 64.163 63.200 -0.008 0.000 0.996 154 S HN 0.307 nan 8.310 nan 0.000 0.487 155 V N 5.641 125.490 119.914 -0.108 0.000 2.403 155 V HA 0.166 4.287 4.120 0.001 0.000 0.265 155 V C 0.287 176.336 176.094 -0.076 0.000 1.034 155 V CA -0.092 62.112 62.300 -0.160 0.000 1.036 155 V CB 0.383 32.118 31.823 -0.145 0.000 1.032 155 V HN 0.891 nan 8.190 nan 0.000 0.478 156 S N 4.178 119.841 115.700 -0.062 0.000 2.409 156 S HA 0.325 4.796 4.470 0.001 0.000 0.308 156 S C 0.215 174.825 174.600 0.017 0.000 1.080 156 S CA -0.208 57.991 58.200 -0.002 0.000 1.081 156 S CB 0.899 64.109 63.200 0.016 0.000 1.009 156 S HN 0.776 nan 8.310 nan 0.000 0.502 157 S N 1.647 117.366 115.700 0.032 0.000 2.472 157 S HA 0.300 4.771 4.470 0.001 0.000 0.303 157 S C 0.242 174.883 174.600 0.068 0.000 1.099 157 S CA -0.767 57.464 58.200 0.051 0.000 1.077 157 S CB 0.926 64.151 63.200 0.042 0.000 1.031 157 S HN 0.523 nan 8.310 nan 0.000 0.487 158 D N 2.719 123.161 120.400 0.070 0.000 2.371 158 D HA 0.063 4.704 4.640 0.001 0.000 0.221 158 D C 0.300 176.653 176.300 0.088 0.000 0.986 158 D CA 0.772 54.816 54.000 0.074 0.000 0.899 158 D CB 0.033 40.870 40.800 0.062 0.000 0.902 158 D HN 0.500 nan 8.370 nan 0.000 0.530 159 M N 0.284 119.936 119.600 0.086 0.000 2.101 159 M HA 0.145 4.625 4.480 0.001 0.000 0.340 159 M C -0.177 176.186 176.300 0.105 0.000 1.057 159 M CA -0.581 54.779 55.300 0.101 0.000 0.984 159 M CB 1.208 33.854 32.600 0.076 0.000 1.560 159 M HN -0.061 nan 8.290 nan 0.000 0.435 160 Y N 4.966 125.257 120.300 -0.014 0.000 2.301 160 Y HA 0.172 4.723 4.550 0.001 0.000 0.295 160 Y C -0.655 175.178 175.900 -0.113 0.000 1.126 160 Y CA 0.893 58.932 58.100 -0.103 0.000 1.154 160 Y CB 0.518 38.832 38.460 -0.244 0.000 1.075 160 Y HN 0.587 nan 8.280 nan 0.000 0.534 161 Y N 3.707 124.200 120.300 0.322 0.000 2.434 161 Y HA 0.330 4.880 4.550 0.001 0.000 0.341 161 Y C -1.995 173.972 175.900 0.112 0.000 0.965 161 Y CA -3.003 55.231 58.100 0.224 0.000 1.205 161 Y CB 0.100 38.691 38.460 0.218 0.000 1.121 161 Y HN 0.077 nan 8.280 nan 0.000 0.507 162 P HA 0.090 nan 4.420 nan 0.000 0.274 162 P C -0.740 176.626 177.300 0.110 0.000 1.231 162 P CA -0.376 62.787 63.100 0.105 0.000 0.790 162 P CB 1.178 32.899 31.700 0.035 0.000 0.951 163 N N 0.806 119.551 118.700 0.075 0.000 2.604 163 N HA 0.175 4.916 4.740 0.001 0.000 0.297 163 N C 0.286 175.819 175.510 0.039 0.000 1.266 163 N CA -0.522 52.562 53.050 0.056 0.000 0.961 163 N CB 0.542 39.057 38.487 0.046 0.000 1.166 163 N HN 0.147 nan 8.380 nan 0.000 0.601 164 K N -0.217 120.201 120.400 0.029 0.000 2.437 164 K HA 0.328 4.648 4.320 0.001 0.000 0.205 164 K C 0.616 177.224 176.600 0.014 0.000 1.026 164 K CA -0.022 56.277 56.287 0.020 0.000 1.153 164 K CB -0.179 32.332 32.500 0.018 0.000 0.863 164 K HN 0.573 nan 8.250 nan 0.000 0.502 165 I N 0.043 120.623 120.570 0.015 0.000 2.962 165 I HA 0.030 4.201 4.170 0.001 0.000 0.246 165 I C 0.613 176.734 176.117 0.007 0.000 1.091 165 I CA 0.223 61.529 61.300 0.010 0.000 1.469 165 I CB 0.256 38.263 38.000 0.011 0.000 1.324 165 I HN -0.089 nan 8.210 nan 0.000 0.461 166 I N 3.038 123.614 120.570 0.010 0.000 2.315 166 I HA 0.291 4.462 4.170 0.001 0.000 0.291 166 I C -2.244 173.876 176.117 0.004 0.000 1.006 166 I CA -2.276 59.027 61.300 0.006 0.000 1.265 166 I CB -0.028 37.977 38.000 0.008 0.000 1.387 166 I HN -0.115 nan 8.210 nan 0.000 0.475 167 P HA 0.072 nan 4.420 nan 0.000 0.268 167 P C 0.065 177.360 177.300 -0.008 0.000 1.205 167 P CA -0.113 62.982 63.100 -0.008 0.000 0.771 167 P CB 0.571 32.258 31.700 -0.021 0.000 0.858 168 S N 2.218 117.917 115.700 -0.001 0.000 2.560 168 S HA 0.047 4.517 4.470 0.001 0.000 0.284 168 S C 1.062 175.655 174.600 -0.011 0.000 1.327 168 S CA -0.281 57.920 58.200 0.002 0.000 1.055 168 S CB 0.159 63.358 63.200 -0.002 0.000 0.868 168 S HN 0.287 nan 8.310 nan 0.000 0.506 169 R N 3.328 123.818 120.500 -0.016 0.000 2.323 169 R HA 0.177 4.517 4.340 0.001 0.000 0.198 169 R C 1.588 177.846 176.300 -0.069 0.000 0.988 169 R CA 0.210 56.233 56.100 -0.129 0.000 1.041 169 R CB -0.251 29.909 30.300 -0.232 0.000 0.926 169 R HN 0.649 nan 8.270 nan 0.000 0.476 170 L N 0.429 121.704 121.223 0.087 0.000 2.046 170 L HA -0.196 4.144 4.340 0.001 0.000 0.208 170 L C 2.497 179.559 176.870 0.320 0.000 1.077 170 L CA 1.492 56.448 54.840 0.194 0.000 0.747 170 L CB -0.354 41.722 42.059 0.028 0.000 0.896 170 L HN 0.305 nan 8.230 nan 0.000 0.432 171 E N 0.227 120.575 120.200 0.247 0.000 2.106 171 E HA -0.241 4.109 4.350 0.001 0.000 0.192 171 E C 1.601 178.187 176.600 -0.024 0.000 0.984 171 E CA 1.332 57.760 56.400 0.046 0.000 0.806 171 E CB 0.157 29.764 29.700 -0.154 0.000 0.750 171 E HN 0.399 nan 8.360 nan 0.000 0.458 172 D N -0.199 120.142 120.400 -0.099 0.000 2.104 172 D HA -0.184 4.456 4.640 0.001 0.000 0.194 172 D C 1.663 177.897 176.300 -0.109 0.000 0.994 172 D CA 1.241 55.133 54.000 -0.181 0.000 0.830 172 D CB -0.466 40.114 40.800 -0.366 0.000 0.959 172 D HN 0.411 nan 8.370 nan 0.000 0.452 173 Y N 0.403 120.729 120.300 0.043 0.000 2.293 173 Y HA -0.132 4.418 4.550 0.001 0.000 0.291 173 Y C 2.783 178.713 175.900 0.049 0.000 1.137 173 Y CA 0.747 58.871 58.100 0.040 0.000 1.202 173 Y CB -0.051 38.429 38.460 0.033 0.000 0.990 173 Y HN -0.093 nan 8.280 nan 0.000 0.537 174 S N 0.514 116.350 115.700 0.226 0.000 2.359 174 S HA -0.218 4.253 4.470 0.001 0.000 0.224 174 S C 1.937 176.587 174.600 0.083 0.000 1.035 174 S CA 1.553 59.854 58.200 0.168 0.000 1.018 174 S CB -0.178 63.152 63.200 0.216 0.000 0.876 174 S HN 0.385 nan 8.310 nan 0.000 0.448 175 K N 0.653 121.078 120.400 0.041 0.000 2.147 175 K HA 0.033 4.354 4.320 0.001 0.000 0.205 175 K C 2.033 178.655 176.600 0.036 0.000 1.049 175 K CA 1.130 57.424 56.287 0.012 0.000 0.936 175 K CB -0.273 32.213 32.500 -0.022 0.000 0.722 175 K HN 0.433 nan 8.250 nan 0.000 0.446 176 A N 1.065 123.929 122.820 0.073 0.000 2.235 176 A HA -0.037 4.284 4.320 0.001 0.000 0.208 176 A C 0.112 177.747 177.584 0.086 0.000 1.172 176 A CA 0.341 52.433 52.037 0.093 0.000 0.786 176 A CB -0.096 19.002 19.000 0.165 0.000 0.804 176 A HN 0.413 nan 8.150 nan 0.000 0.479 177 N N -2.630 116.117 118.700 0.078 0.000 2.999 177 N HA -0.140 4.601 4.740 0.001 0.000 0.242 177 N C 0.256 175.799 175.510 0.055 0.000 1.016 177 N CA 0.829 53.914 53.050 0.058 0.000 0.894 177 N CB -1.964 36.550 38.487 0.044 0.000 1.113 177 N HN 0.772 nan 8.380 nan 0.000 0.555 178 A N 0.365 123.227 122.820 0.071 0.000 2.540 178 A HA 0.562 4.883 4.320 0.001 0.000 0.239 178 A C 1.489 179.091 177.584 0.029 0.000 1.061 178 A CA 0.852 52.912 52.037 0.038 0.000 0.758 178 A CB 0.377 19.396 19.000 0.033 0.000 0.991 178 A HN 0.436 nan 8.150 nan 0.000 0.502 179 A N 2.193 125.017 122.820 0.007 0.000 1.943 179 A HA 0.419 4.739 4.320 0.001 0.000 0.213 179 A C 0.997 178.558 177.584 -0.037 0.000 1.181 179 A CA 1.641 53.669 52.037 -0.014 0.000 0.653 179 A CB -0.553 18.446 19.000 -0.000 0.000 0.833 179 A HN 2.133 nan 8.150 nan 0.000 0.451 180 V N -4.390 115.506 119.914 -0.030 0.000 3.232 180 V HA 0.774 4.894 4.120 0.001 0.000 0.303 180 V C -0.950 175.115 176.094 -0.047 0.000 1.311 180 V CA -0.648 61.625 62.300 -0.044 0.000 1.061 180 V CB 1.365 33.175 31.823 -0.022 0.000 1.085 180 V HN 0.584 nan 8.190 nan 0.000 0.447 181 V N 1.969 121.849 119.914 -0.056 0.000 2.638 181 V HA 0.988 5.108 4.120 0.001 0.000 0.306 181 V C -0.562 175.534 176.094 0.004 0.000 1.052 181 V CA 0.519 62.789 62.300 -0.051 0.000 0.885 181 V CB 1.619 33.373 31.823 -0.115 0.000 0.999 181 V HN 1.471 nan 8.190 nan 0.000 0.424 182 E N 5.645 125.862 120.200 0.029 0.000 2.296 182 E HA 0.554 4.905 4.350 0.001 0.000 0.224 182 E C -0.320 176.330 176.600 0.083 0.000 0.949 182 E CA -0.609 55.840 56.400 0.082 0.000 0.879 182 E CB 1.138 30.895 29.700 0.094 0.000 1.922 182 E HN 0.416 nan 8.360 nan 0.000 0.437 183 M N -0.766 118.897 119.600 0.104 0.000 2.289 183 M HA 0.349 4.830 4.480 0.001 0.000 0.335 183 M C -0.089 176.255 176.300 0.073 0.000 0.961 183 M CA 0.316 55.673 55.300 0.095 0.000 1.018 183 M CB 0.713 33.383 32.600 0.118 0.000 1.678 183 M HN 0.480 nan 8.290 nan 0.000 0.589 184 E N -0.341 119.903 120.200 0.073 0.000 2.576 184 E HA 0.123 4.473 4.350 0.001 0.000 0.214 184 E C 1.244 177.895 176.600 0.086 0.000 0.859 184 E CA -0.046 56.385 56.400 0.052 0.000 1.399 184 E CB 0.421 30.093 29.700 -0.045 0.000 1.374 184 E HN 0.097 nan 8.360 nan 0.000 0.718 185 L N 1.321 122.584 121.223 0.066 0.000 2.046 185 L HA 0.005 4.346 4.340 0.001 0.000 0.208 185 L C 2.089 178.975 176.870 0.026 0.000 1.077 185 L CA 2.146 57.011 54.840 0.040 0.000 0.747 185 L CB -0.612 41.466 42.059 0.032 0.000 0.896 185 L HN 0.166 nan 8.230 nan 0.000 0.432 186 A N -1.781 121.056 122.820 0.028 0.000 1.940 186 A HA -0.212 4.108 4.320 0.001 0.000 0.219 186 A C 2.264 179.871 177.584 0.039 0.000 1.176 186 A CA 2.299 54.349 52.037 0.021 0.000 0.631 186 A CB -1.139 17.869 19.000 0.014 0.000 0.814 186 A HN 0.510 nan 8.150 nan 0.000 0.446 187 T N 0.018 114.616 114.554 0.073 0.000 2.737 187 T HA -0.119 4.232 4.350 0.001 0.000 0.265 187 T C 1.845 176.635 174.700 0.151 0.000 1.038 187 T CA 1.434 63.600 62.100 0.110 0.000 1.144 187 T CB -0.388 68.554 68.868 0.124 0.000 0.866 187 T HN 0.345 nan 8.240 nan 0.000 0.434 188 L N 0.901 122.204 121.223 0.133 0.000 2.012 188 L HA -0.045 4.295 4.340 0.001 0.000 0.210 188 L C 2.303 179.098 176.870 -0.124 0.000 1.073 188 L CA 1.842 56.569 54.840 -0.189 0.000 0.748 188 L CB -0.631 41.106 42.059 -0.537 0.000 0.891 188 L HN 0.263 nan 8.230 nan 0.000 0.431 189 M N -2.008 117.561 119.600 -0.052 0.000 2.086 189 M HA -0.198 4.283 4.480 0.001 0.000 0.261 189 M C 2.106 178.420 176.300 0.023 0.000 1.067 189 M CA 1.748 57.035 55.300 -0.022 0.000 1.116 189 M CB -0.392 32.206 32.600 -0.003 0.000 1.348 189 M HN 0.165 nan 8.290 nan 0.000 0.407 190 V N 0.729 120.671 119.914 0.047 0.000 2.295 190 V HA -0.274 3.847 4.120 0.001 0.000 0.246 190 V C 2.202 178.320 176.094 0.040 0.000 1.049 190 V CA 1.832 64.181 62.300 0.083 0.000 1.024 190 V CB -0.571 31.285 31.823 0.055 0.000 0.648 190 V HN 0.428 nan 8.190 nan 0.000 0.447 191 I N 0.641 121.227 120.570 0.027 0.000 2.208 191 I HA -0.206 3.964 4.170 0.001 0.000 0.245 191 I C 2.616 178.735 176.117 0.004 0.000 1.097 191 I CA 1.763 63.076 61.300 0.021 0.000 1.363 191 I CB -0.997 37.050 38.000 0.079 0.000 1.051 191 I HN 0.421 nan 8.210 nan 0.000 0.413 192 G N 0.234 109.025 108.800 -0.016 0.000 2.491 192 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 192 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 192 G C 1.644 176.552 174.900 0.013 0.000 1.180 192 G CA 1.588 46.674 45.100 -0.023 0.000 0.774 192 G HN 0.296 nan 8.290 nan 0.000 0.562 193 T N 1.517 116.100 114.554 0.049 0.000 2.708 193 T HA -0.057 4.293 4.350 0.001 0.000 0.266 193 T C 2.445 177.187 174.700 0.071 0.000 1.037 193 T CA 1.119 63.277 62.100 0.097 0.000 1.146 193 T CB -0.284 68.721 68.868 0.228 0.000 0.865 193 T HN 0.165 nan 8.240 nan 0.000 0.435 194 L N 0.293 121.530 121.223 0.023 0.000 2.079 194 L HA -0.078 4.263 4.340 0.001 0.000 0.210 194 L C 2.535 179.393 176.870 -0.021 0.000 1.081 194 L CA 1.201 56.016 54.840 -0.042 0.000 0.752 194 L CB -0.453 41.544 42.059 -0.103 0.000 0.896 194 L HN 0.102 nan 8.230 nan 0.000 0.433 195 R N 0.314 120.810 120.500 -0.006 0.000 2.393 195 R HA 0.103 4.444 4.340 0.001 0.000 0.244 195 R C 0.037 176.341 176.300 0.007 0.000 0.920 195 R CA -0.084 56.015 56.100 -0.002 0.000 1.076 195 R CB 0.197 30.497 30.300 -0.000 0.000 1.119 195 R HN 0.264 nan 8.270 nan 0.000 0.524 196 K N 0.527 120.935 120.400 0.014 0.000 3.162 196 K HA -0.117 4.203 4.320 0.001 0.000 0.268 196 K C -0.913 175.698 176.600 0.018 0.000 1.062 196 K CA 0.395 56.695 56.287 0.020 0.000 0.769 196 K CB -1.515 30.999 32.500 0.024 0.000 1.274 196 K HN -0.052 nan 8.250 nan 0.000 0.478 197 V N 1.084 121.002 119.914 0.007 0.000 2.540 197 V HA 0.209 4.330 4.120 0.001 0.000 0.302 197 V C 0.244 176.332 176.094 -0.011 0.000 1.035 197 V CA -0.881 61.414 62.300 -0.007 0.000 0.873 197 V CB 1.888 33.694 31.823 -0.028 0.000 0.992 197 V HN 0.149 nan 8.190 nan 0.000 0.428 198 K N 2.955 123.353 120.400 -0.003 0.000 2.322 198 K HA 0.525 4.845 4.320 0.001 0.000 0.283 198 K C 0.221 176.807 176.600 -0.023 0.000 1.042 198 K CA -0.129 56.160 56.287 0.004 0.000 0.958 198 K CB 0.997 33.513 32.500 0.027 0.000 0.984 198 K HN 0.906 nan 8.250 nan 0.000 0.473 199 T N -1.101 113.443 114.554 -0.017 0.000 2.916 199 T HA 0.804 5.155 4.350 0.001 0.000 0.292 199 T C 0.031 174.728 174.700 -0.005 0.000 1.064 199 T CA -0.874 61.198 62.100 -0.047 0.000 1.011 199 T CB 2.162 70.973 68.868 -0.095 0.000 1.152 199 T HN 0.636 nan 8.240 nan 0.000 0.510 200 G N -1.291 107.497 108.800 -0.020 0.000 2.645 200 G HA2 0.726 4.686 3.960 0.001 0.000 0.292 200 G HA3 0.726 4.686 3.960 0.001 0.000 0.292 200 G C -0.905 174.000 174.900 0.007 0.000 1.415 200 G CA -0.537 44.576 45.100 0.023 0.000 0.785 200 G HN 1.215 nan 8.290 nan 0.000 0.483 201 G N -0.728 108.096 108.800 0.040 0.000 2.741 201 G HA2 0.600 4.561 3.960 0.001 0.000 0.293 201 G HA3 0.600 4.561 3.960 0.001 0.000 0.293 201 G C -1.632 173.293 174.900 0.041 0.000 1.457 201 G CA -0.425 44.697 45.100 0.036 0.000 1.098 201 G HN 0.903 nan 8.290 nan 0.000 0.536 202 I N 2.042 122.629 120.570 0.028 0.000 2.545 202 I HA 0.746 4.916 4.170 0.001 0.000 0.292 202 I C -1.335 174.800 176.117 0.030 0.000 1.040 202 I CA -1.276 60.036 61.300 0.020 0.000 1.068 202 I CB 1.786 39.783 38.000 -0.006 0.000 1.251 202 I HN 0.354 nan 8.210 nan 0.000 0.424 203 L N 7.769 129.013 121.223 0.035 0.000 2.422 203 L HA 0.571 4.912 4.340 0.001 0.000 0.264 203 L C -0.848 176.041 176.870 0.032 0.000 0.984 203 L CA -0.678 54.185 54.840 0.039 0.000 0.819 203 L CB 2.368 44.456 42.059 0.049 0.000 1.330 203 L HN 0.548 nan 8.230 nan 0.000 0.410 204 I N 2.102 122.685 120.570 0.021 0.000 2.359 204 I HA 0.383 4.554 4.170 0.001 0.000 0.294 204 I C -0.396 175.727 176.117 0.010 0.000 0.987 204 I CA -0.706 60.598 61.300 0.007 0.000 1.225 204 I CB 1.669 39.657 38.000 -0.021 0.000 1.366 204 I HN 0.267 nan 8.210 nan 0.000 0.466 205 V N 7.515 127.434 119.914 0.008 0.000 2.521 205 V HA 0.066 4.187 4.120 0.001 0.000 0.286 205 V C 0.519 176.606 176.094 -0.012 0.000 1.034 205 V CA 0.028 62.333 62.300 0.008 0.000 1.045 205 V CB 0.901 32.723 31.823 -0.002 0.000 0.974 205 V HN 0.897 nan 8.190 nan 0.000 0.480 206 D N 2.262 122.664 120.400 0.002 0.000 2.398 206 D HA 0.380 5.021 4.640 0.001 0.000 0.210 206 D C 0.546 176.797 176.300 -0.083 0.000 1.094 206 D CA 0.698 54.640 54.000 -0.097 0.000 0.839 206 D CB 1.022 41.714 40.800 -0.180 0.000 0.963 206 D HN 0.719 nan 8.370 nan 0.000 0.506 207 G N -1.245 107.617 108.800 0.103 0.000 2.317 207 G HA2 0.343 4.304 3.960 0.001 0.000 0.293 207 G HA3 0.343 4.304 3.960 0.001 0.000 0.293 207 G C -1.895 173.141 174.900 0.227 0.000 1.287 207 G CA -0.348 44.899 45.100 0.245 0.000 0.850 207 G HN 0.314 nan 8.290 nan 0.000 0.515 208 C N 2.023 121.466 119.300 0.238 0.000 2.381 208 C HA 0.745 5.205 4.460 0.001 0.000 0.328 208 C C -1.335 173.464 174.990 -0.319 0.000 1.190 208 C CA -1.555 57.448 59.018 -0.024 0.000 1.369 208 C CB 1.484 29.228 27.740 0.007 0.000 2.029 208 C HN 0.547 nan 8.230 nan 0.000 0.448 209 P HA -0.058 nan 4.420 nan 0.000 0.225 209 P C 1.199 177.882 177.300 -1.029 0.000 1.148 209 P CA 1.340 63.376 63.100 -1.773 0.000 0.779 209 P CB -0.077 30.658 31.700 -1.608 0.000 0.780 210 F N 0.461 120.154 119.950 -0.429 0.000 2.502 210 F HA 0.005 4.533 4.527 0.001 0.000 0.298 210 F C 1.713 177.429 175.800 -0.139 0.000 1.111 210 F CA 0.629 58.485 58.000 -0.241 0.000 1.445 210 F CB -0.211 38.698 39.000 -0.152 0.000 1.081 210 F HN -0.102 nan 8.300 nan 0.000 0.558 211 K N -1.558 118.870 120.400 0.048 0.000 2.592 211 K HA 0.046 4.366 4.320 0.001 0.000 0.203 211 K C 0.583 177.324 176.600 0.235 0.000 1.070 211 K CA -0.345 56.020 56.287 0.130 0.000 1.062 211 K CB 0.059 32.639 32.500 0.133 0.000 0.814 211 K HN 0.037 nan 8.250 nan 0.000 0.502 212 W N 2.478 123.805 121.300 0.045 0.000 2.342 212 W HA -0.185 4.476 4.660 0.001 0.000 0.297 212 W C 1.434 177.978 176.519 0.042 0.000 1.213 212 W CA 1.597 58.961 57.345 0.033 0.000 1.251 212 W CB -0.798 28.634 29.460 -0.047 0.000 1.136 212 W HN 0.324 nan 8.180 nan 0.000 0.526 213 D N -0.211 120.344 120.400 0.259 0.000 2.263 213 D HA -0.205 4.435 4.640 0.001 0.000 0.208 213 D C 1.197 177.575 176.300 0.129 0.000 0.971 213 D CA 1.354 55.450 54.000 0.161 0.000 0.867 213 D CB -1.006 39.865 40.800 0.118 0.000 0.929 213 D HN 0.271 nan 8.370 nan 0.000 0.492 214 E N -0.575 119.710 120.200 0.141 0.000 2.478 214 E HA 0.233 4.584 4.350 0.001 0.000 0.194 214 E C 1.165 177.838 176.600 0.121 0.000 1.045 214 E CA 0.389 56.857 56.400 0.114 0.000 0.868 214 E CB 0.159 29.922 29.700 0.105 0.000 0.885 214 E HN 0.470 nan 8.360 nan 0.000 0.505 215 G N 2.213 111.107 108.800 0.156 0.000 2.159 215 G HA2 -0.231 3.729 3.960 0.001 0.000 0.227 215 G HA3 -0.231 3.729 3.960 0.001 0.000 0.227 215 G C 0.133 175.145 174.900 0.188 0.000 0.986 215 G CA 0.096 45.287 45.100 0.152 0.000 0.651 215 G HN 0.253 nan 8.290 nan 0.000 0.523 216 D N 0.058 120.601 120.400 0.238 0.000 2.767 216 D HA 0.465 5.106 4.640 0.001 0.000 0.231 216 D C -0.405 176.135 176.300 0.400 0.000 1.105 216 D CA 0.016 54.169 54.000 0.254 0.000 1.024 216 D CB -0.808 40.123 40.800 0.217 0.000 1.123 216 D HN 0.270 nan 8.370 nan 0.000 0.470 217 F N 0.901 120.916 119.950 0.108 0.000 2.639 217 F HA 0.298 4.826 4.527 0.001 0.000 0.320 217 F C -1.925 173.869 175.800 -0.010 0.000 1.128 217 F CA -0.919 57.099 58.000 0.030 0.000 1.037 217 F CB 1.706 40.593 39.000 -0.188 0.000 1.288 217 F HN -0.214 nan 8.300 nan 0.000 0.463 218 D N 4.491 124.411 120.400 -0.799 0.000 2.855 218 D HA 0.174 4.814 4.640 0.001 0.000 0.241 218 D C -0.092 175.678 176.300 -0.883 0.000 1.277 218 D CA -0.209 53.422 54.000 -0.615 0.000 0.918 218 D CB 1.521 42.168 40.800 -0.255 0.000 1.462 218 D HN 0.695 nan 8.370 nan 0.000 0.559 219 N N 3.248 121.553 118.700 -0.658 0.000 2.244 219 N HA -0.094 4.647 4.740 0.001 0.000 0.183 219 N C -0.348 175.041 175.510 -0.202 0.000 1.016 219 N CA 0.592 53.433 53.050 -0.349 0.000 0.866 219 N CB 0.216 38.708 38.487 0.008 0.000 0.980 219 N HN 0.395 nan 8.380 nan 0.000 0.430 220 N N 2.024 120.623 118.700 -0.168 0.000 2.399 220 N HA 0.085 4.826 4.740 0.001 0.000 0.259 220 N C -0.347 175.085 175.510 -0.130 0.000 1.160 220 N CA 0.064 53.046 53.050 -0.114 0.000 0.946 220 N CB 0.962 39.404 38.487 -0.076 0.000 1.156 220 N HN 0.213 nan 8.380 nan 0.000 0.489 221 L N 1.333 122.489 121.223 -0.112 0.000 2.461 221 L HA 0.118 4.458 4.340 0.001 0.000 0.272 221 L C 0.621 177.435 176.870 -0.093 0.000 1.197 221 L CA -0.684 54.091 54.840 -0.108 0.000 0.836 221 L CB 0.411 42.417 42.059 -0.088 0.000 1.105 221 L HN 0.141 nan 8.230 nan 0.000 0.477 222 V N 4.588 124.440 119.914 -0.104 0.000 2.475 222 V HA -0.052 4.069 4.120 0.001 0.000 0.292 222 V C -1.234 174.786 176.094 -0.123 0.000 1.003 222 V CA -0.637 61.600 62.300 -0.106 0.000 1.120 222 V CB 0.391 32.127 31.823 -0.146 0.000 0.937 222 V HN 0.730 nan 8.190 nan 0.000 0.476 223 P HA -0.195 nan 4.420 nan 0.000 0.215 223 P C 1.641 178.934 177.300 -0.011 0.000 1.157 223 P CA 1.684 64.772 63.100 -0.020 0.000 0.868 223 P CB -0.081 31.633 31.700 0.022 0.000 0.788 224 H N -0.948 118.116 119.070 -0.010 0.000 2.423 224 H HA -0.025 4.532 4.556 0.001 0.000 0.297 224 H C 1.557 176.882 175.328 -0.005 0.000 1.075 224 H CA 1.029 57.073 56.048 -0.006 0.000 1.342 224 H CB -0.670 29.090 29.762 -0.003 0.000 1.395 224 H HN 0.113 nan 8.280 nan 0.000 0.530 225 Q N 0.625 120.068 119.800 -0.595 0.000 2.083 225 Q HA -0.046 4.295 4.340 0.001 0.000 0.198 225 Q C 2.653 178.558 176.000 -0.158 0.000 0.969 225 Q CA 0.653 56.233 55.803 -0.372 0.000 0.838 225 Q CB -0.335 28.165 28.738 -0.398 0.000 0.900 225 Q HN 0.379 nan 8.270 nan 0.000 0.436 226 L N 1.620 122.763 121.223 -0.132 0.000 2.012 226 L HA -0.185 4.156 4.340 0.001 0.000 0.210 226 L C 2.231 179.070 176.870 -0.052 0.000 1.073 226 L CA 2.002 56.796 54.840 -0.076 0.000 0.748 226 L CB -0.669 41.349 42.059 -0.068 0.000 0.891 226 L HN 0.251 nan 8.230 nan 0.000 0.431 227 E N -0.819 119.359 120.200 -0.036 0.000 2.085 227 E HA -0.269 4.081 4.350 0.001 0.000 0.194 227 E C 1.876 178.472 176.600 -0.006 0.000 0.994 227 E CA 1.423 57.817 56.400 -0.011 0.000 0.801 227 E CB -0.033 29.679 29.700 0.020 0.000 0.743 227 E HN 0.574 nan 8.360 nan 0.000 0.453 228 N N 0.509 119.207 118.700 -0.004 0.000 2.120 228 N HA -0.194 4.546 4.740 0.001 0.000 0.188 228 N C 1.851 177.353 175.510 -0.013 0.000 1.024 228 N CA 1.399 54.451 53.050 0.003 0.000 0.852 228 N CB -0.403 38.091 38.487 0.011 0.000 1.003 228 N HN 0.315 nan 8.380 nan 0.000 0.424 229 M N 0.461 120.044 119.600 -0.027 0.000 2.117 229 M HA -0.096 4.384 4.480 0.001 0.000 0.262 229 M C 1.796 178.078 176.300 -0.031 0.000 1.065 229 M CA 1.381 56.664 55.300 -0.028 0.000 1.114 229 M CB -0.050 32.533 32.600 -0.028 0.000 1.361 229 M HN 0.024 nan 8.290 nan 0.000 0.408 230 I N 0.346 120.893 120.570 -0.038 0.000 2.179 230 I HA -0.319 3.851 4.170 0.001 0.000 0.242 230 I C 2.365 178.445 176.117 -0.062 0.000 1.088 230 I CA 1.163 62.430 61.300 -0.054 0.000 1.357 230 I CB -0.546 37.417 38.000 -0.062 0.000 1.051 230 I HN 0.285 nan 8.210 nan 0.000 0.409 231 K N 0.797 121.176 120.400 -0.034 0.000 2.032 231 K HA -0.155 4.166 4.320 0.001 0.000 0.209 231 K C 2.072 178.683 176.600 0.019 0.000 1.048 231 K CA 1.575 57.862 56.287 0.001 0.000 0.927 231 K CB -0.443 32.080 32.500 0.039 0.000 0.712 231 K HN 0.361 nan 8.250 nan 0.000 0.441 232 I N 1.110 121.680 120.570 -0.001 0.000 2.179 232 I HA -0.258 3.912 4.170 0.001 0.000 0.242 232 I C 2.585 178.688 176.117 -0.024 0.000 1.088 232 I CA 1.198 62.493 61.300 -0.009 0.000 1.357 232 I CB -0.406 37.579 38.000 -0.026 0.000 1.051 232 I HN 0.081 nan 8.210 nan 0.000 0.409 233 A N 0.820 123.617 122.820 -0.040 0.000 1.902 233 A HA -0.142 4.178 4.320 0.001 0.000 0.217 233 A C 2.304 179.835 177.584 -0.089 0.000 1.181 233 A CA 1.405 53.405 52.037 -0.061 0.000 0.623 233 A CB -0.861 18.109 19.000 -0.051 0.000 0.818 233 A HN 0.365 nan 8.150 nan 0.000 0.443 234 L N -0.728 120.448 121.223 -0.078 0.000 2.046 234 L HA -0.112 4.228 4.340 0.001 0.000 0.208 234 L C 2.856 179.794 176.870 0.113 0.000 1.077 234 L CA 1.084 55.879 54.840 -0.075 0.000 0.747 234 L CB -0.815 41.011 42.059 -0.389 0.000 0.896 234 L HN 0.493 nan 8.230 nan 0.000 0.432 235 G N -0.443 108.466 108.800 0.182 0.000 2.440 235 G HA2 -0.263 3.698 3.960 0.001 0.000 0.218 235 G HA3 -0.263 3.698 3.960 0.001 0.000 0.218 235 G C 1.751 176.680 174.900 0.047 0.000 1.154 235 G CA 0.845 46.066 45.100 0.202 0.000 0.767 235 G HN 0.472 nan 8.290 nan 0.000 0.552 236 A N -0.122 122.682 122.820 -0.028 0.000 1.898 236 A HA -0.033 4.287 4.320 0.001 0.000 0.216 236 A C 2.576 180.070 177.584 -0.151 0.000 1.181 236 A CA 1.716 53.708 52.037 -0.074 0.000 0.620 236 A CB -0.932 18.021 19.000 -0.078 0.000 0.819 236 A HN 0.417 nan 8.150 nan 0.000 0.442 237 C N -0.970 118.153 119.300 -0.296 0.000 2.429 237 C HA 0.050 4.510 4.460 0.001 0.000 0.277 237 C C 3.312 177.996 174.990 -0.511 0.000 1.262 237 C CA 0.797 59.455 59.018 -0.599 0.000 1.733 237 C CB -1.319 25.657 27.740 -1.274 0.000 2.010 237 C HN 0.700 nan 8.230 nan 0.000 0.483 238 A N 0.641 123.303 122.820 -0.264 0.000 1.902 238 A HA -0.212 4.108 4.320 0.001 0.000 0.217 238 A C 2.081 179.679 177.584 0.024 0.000 1.181 238 A CA 2.237 54.305 52.037 0.052 0.000 0.623 238 A CB -0.524 18.610 19.000 0.223 0.000 0.818 238 A HN 0.577 nan 8.150 nan 0.000 0.443 239 K N -0.053 120.345 120.400 -0.004 0.000 2.026 239 K HA -0.040 4.280 4.320 0.001 0.000 0.208 239 K C 1.719 178.323 176.600 0.007 0.000 1.048 239 K CA 1.586 57.875 56.287 0.003 0.000 0.929 239 K CB -0.520 31.978 32.500 -0.004 0.000 0.713 239 K HN 0.422 nan 8.250 nan 0.000 0.439 240 L N 0.091 121.301 121.223 -0.022 0.000 2.093 240 L HA -0.065 4.276 4.340 0.001 0.000 0.208 240 L C 2.488 179.391 176.870 0.055 0.000 1.085 240 L CA 1.146 55.990 54.840 0.007 0.000 0.755 240 L CB -0.599 41.443 42.059 -0.028 0.000 0.904 240 L HN 0.293 nan 8.230 nan 0.000 0.435 241 A N 0.303 123.139 122.820 0.026 0.000 1.883 241 A HA -0.281 4.040 4.320 0.001 0.000 0.217 241 A C 2.499 180.167 177.584 0.141 0.000 1.186 241 A CA 2.627 54.722 52.037 0.098 0.000 0.624 241 A CB -1.176 17.900 19.000 0.127 0.000 0.822 241 A HN 0.524 nan 8.150 nan 0.000 0.444 242 T N -2.074 112.539 114.554 0.098 0.000 2.746 242 T HA -0.148 4.203 4.350 0.001 0.000 0.267 242 T C 1.845 176.589 174.700 0.073 0.000 1.039 242 T CA 1.603 63.752 62.100 0.081 0.000 1.142 242 T CB -0.349 68.551 68.868 0.053 0.000 0.866 242 T HN 0.502 nan 8.240 nan 0.000 0.444 243 K N -0.200 120.242 120.400 0.071 0.000 2.032 243 K HA -0.109 4.212 4.320 0.001 0.000 0.209 243 K C 2.141 178.777 176.600 0.061 0.000 1.048 243 K CA 1.734 58.054 56.287 0.055 0.000 0.927 243 K CB -0.491 32.041 32.500 0.053 0.000 0.712 243 K HN 0.473 nan 8.250 nan 0.000 0.441 244 Y N 1.430 121.737 120.300 0.011 0.000 2.114 244 Y HA -0.280 4.270 4.550 0.001 0.000 0.284 244 Y C 2.297 178.208 175.900 0.018 0.000 1.143 244 Y CA 1.664 59.772 58.100 0.014 0.000 1.135 244 Y CB -0.398 38.072 38.460 0.016 0.000 0.980 244 Y HN 0.081 nan 8.280 nan 0.000 0.499 245 A N 0.341 123.263 122.820 0.168 0.000 1.908 245 A HA -0.206 4.114 4.320 0.001 0.000 0.218 245 A C 2.291 179.870 177.584 -0.009 0.000 1.181 245 A CA 2.000 54.094 52.037 0.095 0.000 0.627 245 A CB -1.228 17.845 19.000 0.122 0.000 0.818 245 A HN 0.580 nan 8.150 nan 0.000 0.445 246 L N -0.580 120.633 121.223 -0.016 0.000 2.012 246 L HA -0.156 4.184 4.340 0.001 0.000 0.210 246 L C 1.491 178.315 176.870 -0.076 0.000 1.073 246 L CA 1.017 55.837 54.840 -0.032 0.000 0.748 246 L CB -0.607 41.442 42.059 -0.016 0.000 0.891 246 L HN 0.476 nan 8.230 nan 0.000 0.431 247 E N 0.000 120.123 120.200 -0.128 0.000 2.725 247 E HA 0.000 4.351 4.350 0.001 0.000 0.291 247 E CA 0.000 56.309 56.400 -0.152 0.000 0.976 247 E CB 0.000 29.599 29.700 -0.168 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440