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 3enq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQDEMKKAAG WAALKYVEKG SIVGVGTGST VNHFIDALGT MSEEIKGAVS DATA SEQUENCE SSVASTEKLE ALGIKIFDCN EVASLDIYVD GADEINADRE MIKGGGAALT DATA SEQUENCE REKIVAAIAD KFICIVDGTK AVDVLGTFPL PVEVIPMARS YVARQLVKLG DATA SEQUENCE GDPCYREGVI TDNGNVILDV YGMKITNPKQ LEDQINAIPG VVTVGLFAHR DATA SEQUENCE GADVVITGTP EGAKIEE 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.716 174.700 0.026 0.000 1.109 2 T CA 0.000 62.115 62.100 0.025 0.000 1.349 2 T CB 0.000 68.886 68.868 0.029 0.000 0.612 3 Q N 1.938 121.752 119.800 0.023 0.000 2.316 3 Q HA 0.453 4.790 4.340 -0.004 0.000 0.264 3 Q C 0.279 176.296 176.000 0.028 0.000 0.987 3 Q CA -0.570 55.246 55.803 0.022 0.000 0.852 3 Q CB 1.545 30.289 28.738 0.011 0.000 1.287 3 Q HN 0.664 nan 8.270 nan 0.000 0.448 4 D N 2.912 123.337 120.400 0.042 0.000 2.218 4 D HA -0.155 4.483 4.640 -0.004 0.000 0.204 4 D C 0.437 176.727 176.300 -0.016 0.000 0.976 4 D CA 1.249 55.291 54.000 0.069 0.000 0.853 4 D CB 0.562 41.431 40.800 0.115 0.000 0.939 4 D HN 0.721 nan 8.370 nan 0.000 0.481 5 E N -0.115 120.066 120.200 -0.032 0.000 2.152 5 E HA -0.052 4.296 4.350 -0.004 0.000 0.192 5 E C 2.154 178.713 176.600 -0.068 0.000 0.983 5 E CA 0.417 56.774 56.400 -0.073 0.000 0.818 5 E CB 0.091 29.763 29.700 -0.047 0.000 0.758 5 E HN 0.276 nan 8.360 nan 0.000 0.467 6 M N 0.558 120.140 119.600 -0.031 0.000 2.156 6 M HA -0.124 4.354 4.480 -0.004 0.000 0.264 6 M C 2.106 178.403 176.300 -0.006 0.000 1.067 6 M CA 1.273 56.565 55.300 -0.014 0.000 1.131 6 M CB -0.045 32.555 32.600 -0.000 0.000 1.368 6 M HN -0.064 nan 8.290 nan 0.000 0.416 7 K N 0.379 120.781 120.400 0.005 0.000 2.044 7 K HA -0.230 4.087 4.320 -0.004 0.000 0.210 7 K C 2.045 178.642 176.600 -0.005 0.000 1.049 7 K CA 1.502 57.822 56.287 0.054 0.000 0.927 7 K CB -0.243 32.348 32.500 0.153 0.000 0.713 7 K HN 0.258 nan 8.250 nan 0.000 0.443 8 K N 0.761 120.992 120.400 -0.281 0.000 2.025 8 K HA -0.137 4.181 4.320 -0.004 0.000 0.207 8 K C 2.176 178.781 176.600 0.009 0.000 1.049 8 K CA 1.257 57.250 56.287 -0.490 0.000 0.933 8 K CB -0.147 31.980 32.500 -0.622 0.000 0.714 8 K HN 0.118 nan 8.250 nan 0.000 0.438 9 A N 1.283 124.096 122.820 -0.012 0.000 1.873 9 A HA -0.203 4.115 4.320 -0.004 0.000 0.218 9 A C 2.392 180.057 177.584 0.135 0.000 1.193 9 A CA 2.310 54.384 52.037 0.061 0.000 0.629 9 A CB -1.125 17.885 19.000 0.016 0.000 0.826 9 A HN 0.534 nan 8.150 nan 0.000 0.447 10 A N -0.729 122.148 122.820 0.095 0.000 1.883 10 A HA 0.071 4.389 4.320 -0.004 0.000 0.217 10 A C 2.469 180.133 177.584 0.135 0.000 1.186 10 A CA 2.170 54.264 52.037 0.094 0.000 0.624 10 A CB -1.488 17.543 19.000 0.051 0.000 0.822 10 A HN 0.835 nan 8.150 nan 0.000 0.444 11 G N -1.918 106.989 108.800 0.178 0.000 2.418 11 G HA2 -0.222 3.735 3.960 -0.004 0.000 0.217 11 G HA3 -0.222 3.735 3.960 -0.004 0.000 0.217 11 G C 1.340 176.382 174.900 0.237 0.000 1.158 11 G CA 0.915 46.140 45.100 0.209 0.000 0.771 11 G HN 0.629 nan 8.290 nan 0.000 0.545 12 W N 1.065 122.462 121.300 0.162 0.000 2.374 12 W HA 0.151 4.809 4.660 -0.005 0.000 0.288 12 W C 2.949 179.561 176.519 0.155 0.000 1.218 12 W CA 1.155 58.583 57.345 0.138 0.000 1.245 12 W CB -0.181 29.316 29.460 0.062 0.000 1.126 12 W HN 0.260 nan 8.180 nan 0.000 0.545 13 A N 0.095 123.107 122.820 0.320 0.000 2.015 13 A HA 0.012 4.330 4.320 -0.004 0.000 0.219 13 A C 2.063 179.816 177.584 0.282 0.000 1.163 13 A CA 1.831 54.018 52.037 0.250 0.000 0.646 13 A CB -1.097 18.016 19.000 0.188 0.000 0.806 13 A HN 0.161 nan 8.150 nan 0.000 0.448 14 A N -0.542 122.436 122.820 0.263 0.000 2.070 14 A HA 0.003 4.321 4.320 -0.004 0.000 0.220 14 A C 2.005 179.833 177.584 0.408 0.000 1.159 14 A CA 1.480 53.662 52.037 0.241 0.000 0.656 14 A CB -0.498 18.432 19.000 -0.116 0.000 0.800 14 A HN 0.604 nan 8.150 nan 0.000 0.453 15 L N 0.099 121.562 121.223 0.399 0.000 2.083 15 L HA -0.158 4.180 4.340 -0.004 0.000 0.209 15 L C 2.121 179.117 176.870 0.210 0.000 1.083 15 L CA 2.078 57.106 54.840 0.313 0.000 0.752 15 L CB -0.452 41.677 42.059 0.117 0.000 0.899 15 L HN 0.353 nan 8.230 nan 0.000 0.433 16 K N -1.286 119.206 120.400 0.155 0.000 2.228 16 K HA -0.239 4.078 4.320 -0.004 0.000 0.205 16 K C 1.563 178.102 176.600 -0.101 0.000 1.045 16 K CA 1.935 58.213 56.287 -0.015 0.000 0.931 16 K CB -0.422 31.999 32.500 -0.132 0.000 0.727 16 K HN 0.428 nan 8.250 nan 0.000 0.458 17 Y N 0.102 120.445 120.300 0.071 0.000 2.490 17 Y HA 0.041 4.590 4.550 -0.003 0.000 0.281 17 Y C 0.413 176.348 175.900 0.058 0.000 1.174 17 Y CA -0.322 57.806 58.100 0.047 0.000 1.295 17 Y CB 0.586 39.054 38.460 0.014 0.000 1.062 17 Y HN -0.260 nan 8.280 nan 0.000 0.522 18 V N 1.864 121.894 119.914 0.193 0.000 2.353 18 V HA 0.056 4.173 4.120 -0.004 0.000 0.264 18 V C 0.143 176.287 176.094 0.083 0.000 1.049 18 V CA -1.044 61.347 62.300 0.151 0.000 0.896 18 V CB 0.732 32.656 31.823 0.168 0.000 1.025 18 V HN 0.194 nan 8.190 nan 0.000 0.475 19 E N 5.071 125.313 120.200 0.070 0.000 2.360 19 E HA 0.174 4.521 4.350 -0.004 0.000 0.269 19 E C 0.332 176.952 176.600 0.033 0.000 1.022 19 E CA -0.583 55.842 56.400 0.042 0.000 0.887 19 E CB 0.702 30.425 29.700 0.037 0.000 0.990 19 E HN 0.654 nan 8.360 nan 0.000 0.426 20 K N 3.225 123.639 120.400 0.023 0.000 2.414 20 K HA 0.059 4.377 4.320 -0.004 0.000 0.272 20 K C 0.638 177.247 176.600 0.015 0.000 0.993 20 K CA 0.842 57.140 56.287 0.018 0.000 0.964 20 K CB 0.162 32.670 32.500 0.014 0.000 0.925 20 K HN 0.791 nan 8.250 nan 0.000 0.487 21 G N 1.904 110.713 108.800 0.015 0.000 2.166 21 G HA2 -0.307 3.650 3.960 -0.004 0.000 0.260 21 G HA3 -0.307 3.650 3.960 -0.004 0.000 0.260 21 G C -0.043 174.859 174.900 0.003 0.000 0.986 21 G CA 0.667 45.773 45.100 0.011 0.000 0.683 21 G HN 0.926 nan 8.290 nan 0.000 0.527 22 S N -0.934 114.772 115.700 0.010 0.000 2.687 22 S HA 0.803 5.271 4.470 -0.004 0.000 0.283 22 S C 0.063 174.662 174.600 -0.001 0.000 1.170 22 S CA -0.982 57.217 58.200 -0.001 0.000 1.008 22 S CB 2.249 65.459 63.200 0.016 0.000 1.026 22 S HN 0.499 nan 8.310 nan 0.000 0.541 23 I N 1.772 122.320 120.570 -0.037 0.000 2.336 23 I HA 0.340 4.508 4.170 -0.004 0.000 0.292 23 I C -0.924 175.209 176.117 0.027 0.000 0.991 23 I CA -0.927 60.356 61.300 -0.027 0.000 1.227 23 I CB 1.738 39.620 38.000 -0.197 0.000 1.366 23 I HN 0.407 nan 8.210 nan 0.000 0.466 24 V N 5.492 125.456 119.914 0.083 0.000 2.407 24 V HA 0.415 4.533 4.120 -0.004 0.000 0.278 24 V C 0.793 176.963 176.094 0.126 0.000 1.037 24 V CA -0.673 61.694 62.300 0.112 0.000 0.900 24 V CB 1.283 33.205 31.823 0.165 0.000 0.983 24 V HN 0.884 nan 8.190 nan 0.000 0.459 25 G N 3.791 112.663 108.800 0.121 0.000 2.364 25 G HA2 0.488 4.445 3.960 -0.004 0.000 0.267 25 G HA3 0.488 4.445 3.960 -0.004 0.000 0.267 25 G C -0.692 174.283 174.900 0.125 0.000 1.233 25 G CA -0.102 45.123 45.100 0.207 0.000 0.885 25 G HN 0.564 nan 8.290 nan 0.000 0.490 26 V N 2.422 122.418 119.914 0.135 0.000 2.588 26 V HA 0.720 4.838 4.120 -0.004 0.000 0.304 26 V C 0.948 176.993 176.094 -0.080 0.000 1.042 26 V CA -0.099 62.185 62.300 -0.027 0.000 0.877 26 V CB 1.530 33.420 31.823 0.112 0.000 0.996 26 V HN 0.939 nan 8.190 nan 0.000 0.425 27 G N 3.240 111.822 108.800 -0.363 0.000 2.714 27 G HA2 0.693 4.651 3.960 -0.004 0.000 0.197 27 G HA3 0.693 4.651 3.960 -0.004 0.000 0.197 27 G C -0.209 174.644 174.900 -0.079 0.000 1.449 27 G CA -0.016 44.933 45.100 -0.252 0.000 1.065 27 G HN 0.699 nan 8.290 nan 0.000 0.575 28 T N -2.275 112.241 114.554 -0.064 0.000 2.883 28 T HA 0.761 5.109 4.350 -0.004 0.000 0.296 28 T C -0.010 174.664 174.700 -0.043 0.000 1.117 28 T CA 0.135 62.217 62.100 -0.030 0.000 1.006 28 T CB 1.709 70.580 68.868 0.006 0.000 1.191 28 T HN 2.136 nan 8.240 nan 0.000 0.508 29 G N 0.253 109.035 108.800 -0.030 0.000 2.371 29 G HA2 0.103 4.060 3.960 -0.004 0.000 0.663 29 G HA3 0.103 4.060 3.960 -0.004 0.000 0.663 29 G C 0.490 175.370 174.900 -0.033 0.000 1.311 29 G CA -0.111 44.973 45.100 -0.026 0.000 0.985 29 G HN 0.695 nan 8.290 nan 0.000 0.566 30 S N -0.689 114.998 115.700 -0.021 0.000 2.382 30 S HA -0.081 4.386 4.470 -0.004 0.000 0.228 30 S C 2.543 177.142 174.600 -0.002 0.000 1.027 30 S CA 2.407 60.585 58.200 -0.036 0.000 0.991 30 S CB -0.328 62.880 63.200 0.015 0.000 0.823 30 S HN 0.855 nan 8.310 nan 0.000 0.469 31 T N 1.887 116.477 114.554 0.061 0.000 2.777 31 T HA -0.011 4.337 4.350 -0.004 0.000 0.266 31 T C 1.931 176.694 174.700 0.105 0.000 1.040 31 T CA 0.996 63.180 62.100 0.141 0.000 1.141 31 T CB -0.364 68.545 68.868 0.068 0.000 0.868 31 T HN 0.187 nan 8.240 nan 0.000 0.444 32 V N 2.516 122.440 119.914 0.016 0.000 2.515 32 V HA -0.149 3.969 4.120 -0.004 0.000 0.250 32 V C 2.396 178.512 176.094 0.036 0.000 1.058 32 V CA 1.290 63.604 62.300 0.025 0.000 1.064 32 V CB -0.683 31.111 31.823 -0.049 0.000 0.675 32 V HN 0.419 nan 8.190 nan 0.000 0.461 33 N N -0.284 118.379 118.700 -0.062 0.000 2.137 33 N HA -0.179 4.558 4.740 -0.004 0.000 0.190 33 N C 1.735 177.135 175.510 -0.183 0.000 1.017 33 N CA 1.464 54.426 53.050 -0.148 0.000 0.859 33 N CB -0.454 37.901 38.487 -0.222 0.000 1.002 33 N HN 0.568 nan 8.380 nan 0.000 0.428 34 H N -0.657 118.426 119.070 0.023 0.000 2.321 34 H HA -0.092 4.462 4.556 -0.004 0.000 0.300 34 H C 1.887 177.065 175.328 -0.251 0.000 1.087 34 H CA 0.897 56.950 56.048 0.008 0.000 1.319 34 H CB -0.800 29.057 29.762 0.158 0.000 1.379 34 H HN 0.226 nan 8.280 nan 0.000 0.501 35 F N 1.767 121.612 119.950 -0.175 0.000 2.154 35 F HA -0.194 4.332 4.527 -0.002 0.000 0.301 35 F C 2.360 177.961 175.800 -0.332 0.000 1.087 35 F CA 1.049 58.868 58.000 -0.301 0.000 1.274 35 F CB -0.600 38.284 39.000 -0.194 0.000 1.009 35 F HN -0.008 nan 8.300 nan 0.000 0.485 36 I N -0.099 120.241 120.570 -0.384 0.000 2.315 36 I HA -0.263 3.905 4.170 -0.004 0.000 0.248 36 I C 1.997 177.852 176.117 -0.436 0.000 1.117 36 I CA 1.234 62.282 61.300 -0.420 0.000 1.404 36 I CB -0.677 37.218 38.000 -0.174 0.000 1.071 36 I HN 0.068 nan 8.210 nan 0.000 0.419 37 D N 1.440 121.615 120.400 -0.375 0.000 2.092 37 D HA -0.175 4.463 4.640 -0.004 0.000 0.193 37 D C 2.308 178.238 176.300 -0.618 0.000 0.994 37 D CA 1.732 55.554 54.000 -0.297 0.000 0.828 37 D CB -0.259 40.530 40.800 -0.018 0.000 0.963 37 D HN 0.324 nan 8.370 nan 0.000 0.450 38 A N 0.849 122.886 122.820 -1.306 0.000 1.873 38 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 38 A C 2.218 179.346 177.584 -0.760 0.000 1.193 38 A CA 1.360 52.462 52.037 -1.558 0.000 0.629 38 A CB -0.959 17.113 19.000 -1.546 0.000 0.826 38 A HN 0.250 nan 8.150 nan 0.000 0.447 39 L N 0.172 120.903 121.223 -0.820 0.000 2.127 39 L HA -0.076 4.262 4.340 -0.004 0.000 0.211 39 L C 2.449 179.127 176.870 -0.321 0.000 1.089 39 L CA 1.974 56.463 54.840 -0.585 0.000 0.757 39 L CB -0.958 40.651 42.059 -0.751 0.000 0.899 39 L HN 0.366 nan 8.230 nan 0.000 0.434 40 G N -1.778 106.848 108.800 -0.290 0.000 2.469 40 G HA2 -0.355 3.603 3.960 -0.004 0.000 0.220 40 G HA3 -0.355 3.603 3.960 -0.004 0.000 0.220 40 G C 1.433 176.279 174.900 -0.090 0.000 1.136 40 G CA 1.255 46.264 45.100 -0.151 0.000 0.759 40 G HN 0.510 nan 8.290 nan 0.000 0.562 41 T N -2.926 111.574 114.554 -0.090 0.000 3.215 41 T HA 0.297 4.645 4.350 -0.004 0.000 0.254 41 T C 1.328 176.021 174.700 -0.011 0.000 1.149 41 T CA 0.898 62.999 62.100 0.001 0.000 1.042 41 T CB -0.049 68.883 68.868 0.107 0.000 0.966 41 T HN 0.264 nan 8.240 nan 0.000 0.534 42 M N 0.638 120.209 119.600 -0.049 0.000 2.722 42 M HA 0.169 4.647 4.480 -0.004 0.000 0.451 42 M C 1.337 177.615 176.300 -0.036 0.000 1.225 42 M CA 0.230 55.509 55.300 -0.035 0.000 0.874 42 M CB 0.475 33.047 32.600 -0.046 0.000 1.736 42 M HN 0.371 nan 8.290 nan 0.000 0.584 43 S N -0.150 115.525 115.700 -0.043 0.000 2.399 43 S HA 0.017 4.485 4.470 -0.004 0.000 0.231 43 S C 0.629 175.222 174.600 -0.011 0.000 1.022 43 S CA 0.787 58.966 58.200 -0.035 0.000 0.983 43 S CB -0.221 62.955 63.200 -0.041 0.000 0.803 43 S HN 0.529 nan 8.310 nan 0.000 0.480 44 E N 1.120 121.316 120.200 -0.006 0.000 2.069 44 E HA 0.380 4.728 4.350 -0.004 0.000 0.254 44 E C -0.025 176.578 176.600 0.005 0.000 1.088 44 E CA 0.047 56.449 56.400 0.003 0.000 1.017 44 E CB 0.569 30.271 29.700 0.003 0.000 1.226 44 E HN 0.754 nan 8.360 nan 0.000 0.458 45 E N 1.118 121.323 120.200 0.008 0.000 1.293 45 E HA -0.021 4.326 4.350 -0.004 0.000 0.198 45 E C -0.361 176.247 176.600 0.015 0.000 0.823 45 E CA 0.063 56.469 56.400 0.010 0.000 0.951 45 E CB 0.092 29.796 29.700 0.006 0.000 4.414 45 E HN 0.443 nan 8.360 nan 0.000 0.603 46 I N -1.417 119.164 120.570 0.019 0.000 2.608 46 I HA 0.487 4.655 4.170 -0.004 0.000 0.295 46 I C 0.686 176.836 176.117 0.055 0.000 1.049 46 I CA -0.933 60.385 61.300 0.031 0.000 1.063 46 I CB 2.023 40.040 38.000 0.028 0.000 1.248 46 I HN -0.120 nan 8.210 nan 0.000 0.424 47 K N 3.293 123.733 120.400 0.066 0.000 2.148 47 K HA 0.242 4.560 4.320 -0.004 0.000 0.204 47 K C 0.662 177.412 176.600 0.250 0.000 1.050 47 K CA 1.282 57.641 56.287 0.121 0.000 0.942 47 K CB 0.058 32.594 32.500 0.060 0.000 0.724 47 K HN 1.064 nan 8.250 nan 0.000 0.446 48 G N -1.277 107.655 108.800 0.220 0.000 2.336 48 G HA2 0.462 4.420 3.960 -0.004 0.000 0.286 48 G HA3 0.462 4.420 3.960 -0.004 0.000 0.286 48 G C -1.930 173.107 174.900 0.228 0.000 1.269 48 G CA -0.342 44.950 45.100 0.320 0.000 0.873 48 G HN 0.265 nan 8.290 nan 0.000 0.494 49 A N -1.429 121.557 122.820 0.278 0.000 2.574 49 A HA 0.811 5.129 4.320 -0.004 0.000 0.297 49 A C -1.434 176.282 177.584 0.221 0.000 1.062 49 A CA -0.439 51.713 52.037 0.191 0.000 0.686 49 A CB 1.963 21.034 19.000 0.118 0.000 1.285 49 A HN 1.705 nan 8.150 nan 0.000 0.403 50 V N 1.444 121.463 119.914 0.174 0.000 2.448 50 V HA 0.717 4.834 4.120 -0.004 0.000 0.295 50 V C 0.253 176.434 176.094 0.145 0.000 1.025 50 V CA -0.296 62.099 62.300 0.158 0.000 0.859 50 V CB 1.583 33.484 31.823 0.130 0.000 0.988 50 V HN 1.032 nan 8.190 nan 0.000 0.431 51 S N 2.708 118.481 115.700 0.121 0.000 2.568 51 S HA 0.503 4.971 4.470 -0.004 0.000 0.302 51 S C 0.753 175.426 174.600 0.121 0.000 1.082 51 S CA 0.090 58.363 58.200 0.122 0.000 1.009 51 S CB 2.001 65.250 63.200 0.081 0.000 1.069 51 S HN 0.930 nan 8.310 nan 0.000 0.500 52 S N 1.659 117.451 115.700 0.153 0.000 2.554 52 S HA 0.323 4.790 4.470 -0.004 0.000 0.226 52 S C 0.217 174.876 174.600 0.098 0.000 0.980 52 S CA -0.135 58.147 58.200 0.137 0.000 0.939 52 S CB -0.119 63.211 63.200 0.216 0.000 0.832 52 S HN 0.791 nan 8.310 nan 0.000 0.486 53 S N 0.182 115.927 115.700 0.075 0.000 2.619 53 S HA 0.462 4.930 4.470 -0.004 0.000 0.280 53 S C 0.854 175.477 174.600 0.038 0.000 1.150 53 S CA -0.580 57.652 58.200 0.052 0.000 0.978 53 S CB 1.398 64.623 63.200 0.043 0.000 1.041 53 S HN 0.013 nan 8.310 nan 0.000 0.485 54 V N 4.538 124.471 119.914 0.031 0.000 2.278 54 V HA -0.240 3.878 4.120 -0.004 0.000 0.251 54 V C 2.929 179.031 176.094 0.013 0.000 1.062 54 V CA 2.787 65.099 62.300 0.021 0.000 1.038 54 V CB -1.453 30.381 31.823 0.019 0.000 0.646 54 V HN 0.982 nan 8.190 nan 0.000 0.447 55 A N -0.945 121.883 122.820 0.012 0.000 1.929 55 A HA -0.145 4.173 4.320 -0.004 0.000 0.216 55 A C 2.448 180.031 177.584 -0.002 0.000 1.176 55 A CA 1.849 53.888 52.037 0.003 0.000 0.628 55 A CB -0.551 18.449 19.000 0.000 0.000 0.816 55 A HN 0.498 nan 8.150 nan 0.000 0.444 56 S N -0.351 115.352 115.700 0.005 0.000 2.383 56 S HA -0.119 4.349 4.470 -0.004 0.000 0.227 56 S C 2.033 176.636 174.600 0.005 0.000 1.026 56 S CA 1.737 59.939 58.200 0.004 0.000 0.981 56 S CB -0.447 62.764 63.200 0.017 0.000 0.818 56 S HN 0.693 nan 8.310 nan 0.000 0.472 57 T N 2.287 116.848 114.554 0.012 0.000 2.746 57 T HA -0.115 4.233 4.350 -0.004 0.000 0.267 57 T C 1.700 176.396 174.700 -0.006 0.000 1.039 57 T CA 1.323 63.428 62.100 0.007 0.000 1.142 57 T CB -0.326 68.549 68.868 0.011 0.000 0.866 57 T HN 0.513 nan 8.240 nan 0.000 0.444 58 E N 0.747 120.943 120.200 -0.007 0.000 2.058 58 E HA -0.184 4.164 4.350 -0.004 0.000 0.194 58 E C 2.257 178.846 176.600 -0.018 0.000 0.997 58 E CA 1.235 57.628 56.400 -0.012 0.000 0.801 58 E CB -0.111 29.584 29.700 -0.009 0.000 0.746 58 E HN 0.401 nan 8.360 nan 0.000 0.450 59 K N 0.969 121.356 120.400 -0.022 0.000 2.025 59 K HA -0.138 4.180 4.320 -0.004 0.000 0.207 59 K C 2.098 178.674 176.600 -0.040 0.000 1.049 59 K CA 0.955 57.223 56.287 -0.033 0.000 0.933 59 K CB -0.079 32.397 32.500 -0.041 0.000 0.714 59 K HN 0.023 nan 8.250 nan 0.000 0.438 60 L N 0.916 122.118 121.223 -0.035 0.000 2.083 60 L HA -0.188 4.150 4.340 -0.004 0.000 0.209 60 L C 2.328 179.179 176.870 -0.032 0.000 1.083 60 L CA 1.529 56.346 54.840 -0.037 0.000 0.752 60 L CB -0.383 41.666 42.059 -0.017 0.000 0.899 60 L HN 0.292 nan 8.230 nan 0.000 0.433 61 E N 0.106 120.289 120.200 -0.028 0.000 2.077 61 E HA -0.237 4.111 4.350 -0.004 0.000 0.193 61 E C 2.346 178.929 176.600 -0.028 0.000 0.989 61 E CA 1.111 57.493 56.400 -0.030 0.000 0.800 61 E CB -0.238 29.445 29.700 -0.028 0.000 0.746 61 E HN 0.510 nan 8.360 nan 0.000 0.452 62 A N 1.041 123.845 122.820 -0.026 0.000 1.948 62 A HA -0.184 4.134 4.320 -0.004 0.000 0.220 62 A C 2.062 179.631 177.584 -0.026 0.000 1.177 62 A CA 1.257 53.280 52.037 -0.024 0.000 0.636 62 A CB -0.547 18.439 19.000 -0.023 0.000 0.815 62 A HN 0.170 nan 8.150 nan 0.000 0.449 63 L N -1.216 119.987 121.223 -0.033 0.000 2.591 63 L HA 0.207 4.544 4.340 -0.004 0.000 0.228 63 L C 1.626 178.478 176.870 -0.030 0.000 1.133 63 L CA 0.479 55.297 54.840 -0.036 0.000 0.880 63 L CB -0.180 41.845 42.059 -0.056 0.000 1.033 63 L HN 0.572 nan 8.230 nan 0.000 0.450 64 G N 0.891 109.675 108.800 -0.028 0.000 2.160 64 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.251 64 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.251 64 G C 0.242 175.128 174.900 -0.024 0.000 1.008 64 G CA -0.104 44.981 45.100 -0.025 0.000 0.724 64 G HN 0.317 nan 8.290 nan 0.000 0.514 65 I N 0.620 121.175 120.570 -0.025 0.000 2.416 65 I HA 0.201 4.369 4.170 -0.004 0.000 0.288 65 I C 1.040 177.145 176.117 -0.019 0.000 1.051 65 I CA -0.370 60.924 61.300 -0.011 0.000 1.375 65 I CB 1.042 39.035 38.000 -0.011 0.000 1.407 65 I HN 0.084 nan 8.210 nan 0.000 0.516 66 K N 6.380 126.772 120.400 -0.015 0.000 2.382 66 K HA 0.246 4.563 4.320 -0.004 0.000 0.275 66 K C -0.639 175.882 176.600 -0.132 0.000 1.009 66 K CA -0.377 55.839 56.287 -0.119 0.000 0.970 66 K CB 0.621 33.006 32.500 -0.191 0.000 0.934 66 K HN 0.410 nan 8.250 nan 0.000 0.479 67 I N 5.321 125.751 120.570 -0.234 0.000 2.336 67 I HA 0.238 4.406 4.170 -0.004 0.000 0.292 67 I C -0.296 175.627 176.117 -0.323 0.000 0.991 67 I CA -0.338 60.875 61.300 -0.146 0.000 1.227 67 I CB 0.422 38.377 38.000 -0.075 0.000 1.366 67 I HN 0.485 nan 8.210 nan 0.000 0.466 68 F N 3.682 123.640 119.950 0.013 0.000 2.470 68 F HA 0.408 4.933 4.527 -0.004 0.000 0.329 68 F C 0.794 176.602 175.800 0.013 0.000 1.072 68 F CA -0.693 57.314 58.000 0.012 0.000 0.989 68 F CB 1.175 40.182 39.000 0.012 0.000 1.193 68 F HN 0.378 nan 8.300 nan 0.000 0.481 69 D N -0.093 120.423 120.400 0.192 0.000 2.340 69 D HA 0.146 4.784 4.640 -0.004 0.000 0.251 69 D C 0.616 176.984 176.300 0.114 0.000 1.080 69 D CA -0.364 53.706 54.000 0.117 0.000 0.971 69 D CB 1.469 42.312 40.800 0.071 0.000 1.137 69 D HN 0.547 nan 8.370 nan 0.000 0.475 70 C N 0.254 119.593 119.300 0.065 0.000 2.425 70 C HA -0.133 4.325 4.460 -0.004 0.000 0.277 70 C C 2.034 177.040 174.990 0.027 0.000 1.280 70 C CA 0.586 59.624 59.018 0.034 0.000 1.744 70 C CB -1.195 26.551 27.740 0.010 0.000 1.989 70 C HN 0.644 nan 8.230 nan 0.000 0.491 71 N N 0.133 118.853 118.700 0.033 0.000 2.571 71 N HA -0.075 4.663 4.740 -0.004 0.000 0.189 71 N C 1.317 176.851 175.510 0.040 0.000 1.154 71 N CA 0.477 53.544 53.050 0.028 0.000 0.907 71 N CB -0.042 38.460 38.487 0.025 0.000 0.977 71 N HN 0.647 nan 8.380 nan 0.000 0.449 72 E N 0.031 120.272 120.200 0.068 0.000 2.476 72 E HA 0.037 4.384 4.350 -0.004 0.000 0.199 72 E C -0.113 176.505 176.600 0.030 0.000 1.021 72 E CA -0.019 56.438 56.400 0.094 0.000 0.907 72 E CB 0.750 30.582 29.700 0.220 0.000 0.974 72 E HN 0.156 nan 8.360 nan 0.000 0.489 73 V N -3.249 116.661 119.914 -0.006 0.000 2.914 73 V HA 0.735 4.853 4.120 -0.004 0.000 0.314 73 V C 0.287 176.359 176.094 -0.038 0.000 1.084 73 V CA -0.548 61.714 62.300 -0.064 0.000 0.963 73 V CB 1.726 33.488 31.823 -0.102 0.000 1.025 73 V HN -0.094 nan 8.190 nan 0.000 0.432 74 A N 2.154 124.947 122.820 -0.044 0.000 2.252 74 A HA 0.713 5.031 4.320 -0.004 0.000 0.213 74 A C 0.946 178.512 177.584 -0.030 0.000 1.188 74 A CA 0.721 52.739 52.037 -0.030 0.000 0.863 74 A CB -0.318 18.666 19.000 -0.026 0.000 0.893 74 A HN 1.850 nan 8.150 nan 0.000 0.495 75 S N -1.833 113.845 115.700 -0.037 0.000 2.611 75 S HA 0.733 5.200 4.470 -0.004 0.000 0.268 75 S C -1.318 173.261 174.600 -0.034 0.000 1.156 75 S CA -0.753 57.430 58.200 -0.029 0.000 0.817 75 S CB 0.790 63.978 63.200 -0.020 0.000 1.122 75 S HN 0.231 nan 8.310 nan 0.000 0.466 76 L N 1.135 122.347 121.223 -0.019 0.000 2.388 76 L HA 0.530 4.867 4.340 -0.004 0.000 0.264 76 L C -0.046 176.829 176.870 0.008 0.000 0.998 76 L CA -0.917 53.917 54.840 -0.009 0.000 0.817 76 L CB 1.991 44.053 42.059 0.005 0.000 1.338 76 L HN 0.699 nan 8.230 nan 0.000 0.414 77 D N 1.405 121.813 120.400 0.014 0.000 2.103 77 D HA 0.060 4.698 4.640 -0.004 0.000 0.199 77 D C 0.322 176.646 176.300 0.040 0.000 0.978 77 D CA 1.507 55.524 54.000 0.029 0.000 0.829 77 D CB 0.342 41.163 40.800 0.035 0.000 0.981 77 D HN 0.457 nan 8.370 nan 0.000 0.464 78 I N -3.623 116.970 120.570 0.038 0.000 2.934 78 I HA 0.551 4.718 4.170 -0.004 0.000 0.306 78 I C -1.603 174.531 176.117 0.028 0.000 1.110 78 I CA -1.261 60.048 61.300 0.016 0.000 1.019 78 I CB 2.697 40.689 38.000 -0.012 0.000 1.227 78 I HN -0.228 nan 8.210 nan 0.000 0.434 79 Y N 4.569 124.733 120.300 -0.226 0.000 2.361 79 Y HA 0.710 5.257 4.550 -0.006 0.000 0.337 79 Y C -1.666 173.900 175.900 -0.557 0.000 0.965 79 Y CA -0.861 57.030 58.100 -0.347 0.000 1.091 79 Y CB 1.859 40.097 38.460 -0.369 0.000 1.182 79 Y HN 0.462 nan 8.280 nan 0.000 0.450 80 V N 6.678 126.032 119.914 -0.934 0.000 2.357 80 V HA 0.476 4.593 4.120 -0.004 0.000 0.284 80 V C -0.841 174.594 176.094 -1.099 0.000 1.018 80 V CA -0.332 61.356 62.300 -1.020 0.000 0.841 80 V CB 1.162 32.225 31.823 -1.267 0.000 0.991 80 V HN 0.808 nan 8.190 nan 0.000 0.437 81 D N 2.425 122.282 120.400 -0.906 0.000 2.599 81 D HA 0.603 5.241 4.640 -0.004 0.000 0.252 81 D C 0.211 176.346 176.300 -0.274 0.000 1.232 81 D CA 0.056 53.670 54.000 -0.644 0.000 0.819 81 D CB 2.596 42.906 40.800 -0.817 0.000 1.401 81 D HN 0.594 nan 8.370 nan 0.000 0.429 82 G N -0.434 108.262 108.800 -0.172 0.000 2.510 82 G HA2 0.724 4.682 3.960 -0.004 0.000 0.280 82 G HA3 0.724 4.682 3.960 -0.004 0.000 0.280 82 G C -0.916 173.930 174.900 -0.091 0.000 1.386 82 G CA 0.156 45.194 45.100 -0.104 0.000 1.047 82 G HN 0.640 nan 8.290 nan 0.000 0.527 83 A N -1.917 120.821 122.820 -0.137 0.000 2.612 83 A HA 0.595 4.913 4.320 -0.004 0.000 0.293 83 A C 0.147 177.563 177.584 -0.280 0.000 1.075 83 A CA -0.324 51.583 52.037 -0.217 0.000 0.680 83 A CB 1.108 19.980 19.000 -0.213 0.000 1.279 83 A HN 0.381 nan 8.150 nan 0.000 0.411 84 D N 0.369 120.513 120.400 -0.425 0.000 2.120 84 D HA 0.079 4.716 4.640 -0.004 0.000 0.202 84 D C 0.134 176.090 176.300 -0.574 0.000 0.972 84 D CA 1.447 55.000 54.000 -0.746 0.000 0.837 84 D CB 0.400 40.367 40.800 -1.388 0.000 0.989 84 D HN 0.667 nan 8.370 nan 0.000 0.469 85 E N -0.433 119.536 120.200 -0.385 0.000 2.356 85 E HA 0.577 4.924 4.350 -0.004 0.000 0.275 85 E C -1.033 175.469 176.600 -0.164 0.000 0.904 85 E CA -0.549 55.726 56.400 -0.209 0.000 0.757 85 E CB 3.227 32.852 29.700 -0.125 0.000 1.232 85 E HN -0.087 nan 8.360 nan 0.000 0.442 86 I N 2.890 123.390 120.570 -0.118 0.000 2.534 86 I HA 0.265 4.433 4.170 -0.004 0.000 0.288 86 I C -1.062 175.011 176.117 -0.073 0.000 1.077 86 I CA -0.669 60.566 61.300 -0.108 0.000 1.051 86 I CB 1.222 39.151 38.000 -0.119 0.000 1.234 86 I HN 0.592 nan 8.210 nan 0.000 0.425 87 N N 6.112 124.773 118.700 -0.065 0.000 2.418 87 N HA 0.362 5.100 4.740 -0.004 0.000 0.283 87 N C 0.595 176.078 175.510 -0.046 0.000 1.267 87 N CA -0.031 52.991 53.050 -0.046 0.000 0.975 87 N CB 0.822 39.286 38.487 -0.038 0.000 1.167 87 N HN 0.554 nan 8.380 nan 0.000 0.581 88 A N -1.065 121.734 122.820 -0.035 0.000 2.119 88 A HA -0.040 4.278 4.320 -0.004 0.000 0.217 88 A C 0.857 178.420 177.584 -0.035 0.000 1.153 88 A CA 0.870 52.888 52.037 -0.032 0.000 0.692 88 A CB -0.479 18.507 19.000 -0.022 0.000 0.799 88 A HN 0.674 nan 8.150 nan 0.000 0.458 89 D N -0.548 119.827 120.400 -0.041 0.000 2.349 89 D HA 0.055 4.693 4.640 -0.004 0.000 0.224 89 D C 0.438 176.702 176.300 -0.060 0.000 1.029 89 D CA 0.171 54.143 54.000 -0.046 0.000 0.879 89 D CB -0.081 40.690 40.800 -0.048 0.000 0.906 89 D HN 0.409 nan 8.370 nan 0.000 0.528 90 R N -0.095 120.364 120.500 -0.069 0.000 3.908 90 R HA -0.148 4.190 4.340 -0.004 0.000 0.381 90 R C -0.467 175.758 176.300 -0.125 0.000 1.135 90 R CA 0.487 56.529 56.100 -0.096 0.000 0.990 90 R CB -2.026 28.221 30.300 -0.088 0.000 1.557 90 R HN 0.332 nan 8.270 nan 0.000 0.535 91 E N 0.768 120.910 120.200 -0.098 0.000 2.283 91 E HA 0.390 4.738 4.350 -0.004 0.000 0.278 91 E C 0.101 176.645 176.600 -0.093 0.000 1.027 91 E CA 0.075 56.424 56.400 -0.085 0.000 0.843 91 E CB 0.867 30.531 29.700 -0.061 0.000 1.062 91 E HN 0.081 nan 8.360 nan 0.000 0.401 92 M N 2.523 122.071 119.600 -0.088 0.000 2.602 92 M HA 0.453 4.931 4.480 -0.004 0.000 0.312 92 M C -0.546 175.715 176.300 -0.065 0.000 1.181 92 M CA -0.652 54.564 55.300 -0.139 0.000 0.910 92 M CB 1.893 34.315 32.600 -0.298 0.000 1.723 92 M HN 0.301 nan 8.290 nan 0.000 0.459 93 I N 2.047 122.552 120.570 -0.108 0.000 2.331 93 I HA 0.408 4.576 4.170 -0.004 0.000 0.292 93 I C -0.277 175.715 176.117 -0.208 0.000 0.998 93 I CA -0.344 60.916 61.300 -0.068 0.000 1.267 93 I CB 1.080 39.071 38.000 -0.016 0.000 1.386 93 I HN 0.643 nan 8.210 nan 0.000 0.476 94 K N 2.646 122.955 120.400 -0.151 0.000 2.466 94 K HA 0.652 4.970 4.320 -0.004 0.000 0.260 94 K C 0.335 176.932 176.600 -0.005 0.000 1.011 94 K CA -0.346 55.790 56.287 -0.251 0.000 0.871 94 K CB 2.074 34.139 32.500 -0.726 0.000 1.404 94 K HN 0.729 nan 8.250 nan 0.000 0.450 95 G N -0.246 108.562 108.800 0.012 0.000 2.175 95 G HA2 -0.240 3.718 3.960 -0.004 0.000 0.244 95 G HA3 -0.240 3.718 3.960 -0.004 0.000 0.244 95 G C 0.802 175.782 174.900 0.133 0.000 0.982 95 G CA 0.428 45.593 45.100 0.108 0.000 0.641 95 G HN 0.784 nan 8.290 nan 0.000 0.527 96 G N 0.245 109.152 108.800 0.177 0.000 2.408 96 G HA2 0.347 4.305 3.960 -0.004 0.000 0.217 96 G HA3 0.347 4.305 3.960 -0.004 0.000 0.217 96 G C 1.218 176.242 174.900 0.205 0.000 1.150 96 G CA 1.477 46.770 45.100 0.322 0.000 0.776 96 G HN 1.679 nan 8.290 nan 0.000 0.542 97 G N -0.967 107.922 108.800 0.147 0.000 4.867 97 G HA2 0.674 4.632 3.960 -0.004 0.000 0.258 97 G HA3 0.674 4.632 3.960 -0.004 0.000 0.258 97 G C -0.247 174.696 174.900 0.071 0.000 0.999 97 G CA 0.877 46.039 45.100 0.103 0.000 0.797 97 G HN 0.705 nan 8.290 nan 0.000 0.505 98 A N -0.366 122.497 122.820 0.072 0.000 2.533 98 A HA 0.890 5.208 4.320 -0.004 0.000 0.293 98 A C -0.508 177.124 177.584 0.080 0.000 1.228 98 A CA -0.154 51.922 52.037 0.065 0.000 0.689 98 A CB 0.519 19.550 19.000 0.053 0.000 1.303 98 A HN 1.312 nan 8.150 nan 0.000 0.444 99 A N 0.305 123.175 122.820 0.084 0.000 2.539 99 A HA 0.459 4.777 4.320 -0.004 0.000 0.306 99 A C 0.926 178.579 177.584 0.115 0.000 1.392 99 A CA -0.078 52.011 52.037 0.087 0.000 1.060 99 A CB -0.694 18.352 19.000 0.076 0.000 1.134 99 A HN 1.750 nan 8.150 nan 0.000 0.542 100 L N 3.519 124.816 121.223 0.123 0.000 2.012 100 L HA -0.103 4.234 4.340 -0.004 0.000 0.210 100 L C 2.191 179.163 176.870 0.169 0.000 1.073 100 L CA 2.979 57.921 54.840 0.171 0.000 0.748 100 L CB -0.880 41.270 42.059 0.152 0.000 0.891 100 L HN 0.580 nan 8.230 nan 0.000 0.431 101 T N -0.635 113.981 114.554 0.103 0.000 2.737 101 T HA -0.161 4.186 4.350 -0.004 0.000 0.265 101 T C 1.971 176.703 174.700 0.054 0.000 1.038 101 T CA 1.431 63.568 62.100 0.062 0.000 1.144 101 T CB -0.208 68.685 68.868 0.040 0.000 0.866 101 T HN 0.307 nan 8.240 nan 0.000 0.434 102 R N 1.124 121.661 120.500 0.063 0.000 2.112 102 R HA -0.159 4.179 4.340 -0.004 0.000 0.242 102 R C 2.377 178.708 176.300 0.053 0.000 1.137 102 R CA 1.944 58.075 56.100 0.052 0.000 0.944 102 R CB -0.144 30.195 30.300 0.065 0.000 0.857 102 R HN 0.503 nan 8.270 nan 0.000 0.435 103 E N -0.205 120.077 120.200 0.136 0.000 2.077 103 E HA -0.234 4.113 4.350 -0.004 0.000 0.193 103 E C 2.009 178.736 176.600 0.211 0.000 0.989 103 E CA 1.192 57.711 56.400 0.199 0.000 0.800 103 E CB -0.068 29.841 29.700 0.348 0.000 0.746 103 E HN 0.293 nan 8.360 nan 0.000 0.452 104 K N 0.748 121.298 120.400 0.251 0.000 2.148 104 K HA -0.100 4.218 4.320 -0.004 0.000 0.204 104 K C 2.020 178.540 176.600 -0.134 0.000 1.050 104 K CA 0.748 56.987 56.287 -0.079 0.000 0.942 104 K CB 0.057 32.336 32.500 -0.369 0.000 0.724 104 K HN 0.050 nan 8.250 nan 0.000 0.446 105 I N -0.015 120.501 120.570 -0.090 0.000 2.286 105 I HA -0.220 3.948 4.170 -0.004 0.000 0.245 105 I C 1.947 177.978 176.117 -0.143 0.000 1.104 105 I CA 0.624 61.864 61.300 -0.099 0.000 1.397 105 I CB 0.019 37.983 38.000 -0.060 0.000 1.072 105 I HN -0.062 nan 8.210 nan 0.000 0.417 106 V N 1.052 120.837 119.914 -0.215 0.000 2.358 106 V HA -0.258 3.860 4.120 -0.004 0.000 0.246 106 V C 2.693 178.478 176.094 -0.515 0.000 1.047 106 V CA 1.909 63.999 62.300 -0.350 0.000 1.035 106 V CB -1.059 30.539 31.823 -0.375 0.000 0.658 106 V HN 0.477 nan 8.190 nan 0.000 0.452 107 A N 0.083 122.547 122.820 -0.594 0.000 1.969 107 A HA -0.049 4.269 4.320 -0.004 0.000 0.218 107 A C 2.396 179.955 177.584 -0.042 0.000 1.169 107 A CA 1.819 53.693 52.037 -0.272 0.000 0.635 107 A CB -0.647 18.504 19.000 0.252 0.000 0.810 107 A HN 0.563 nan 8.150 nan 0.000 0.445 108 A N -0.250 122.520 122.820 -0.084 0.000 1.969 108 A HA -0.015 4.302 4.320 -0.004 0.000 0.218 108 A C 2.010 179.566 177.584 -0.047 0.000 1.169 108 A CA 1.436 53.438 52.037 -0.059 0.000 0.635 108 A CB -0.497 18.450 19.000 -0.088 0.000 0.810 108 A HN 0.508 nan 8.150 nan 0.000 0.445 109 I N -0.531 119.997 120.570 -0.070 0.000 2.716 109 I HA 0.013 4.180 4.170 -0.004 0.000 0.259 109 I C 1.480 177.579 176.117 -0.029 0.000 1.172 109 I CA 0.263 61.533 61.300 -0.050 0.000 1.478 109 I CB -0.164 37.801 38.000 -0.058 0.000 1.104 109 I HN 0.294 nan 8.210 nan 0.000 0.439 110 A N 0.761 123.564 122.820 -0.029 0.000 2.340 110 A HA 0.110 4.427 4.320 -0.004 0.000 0.268 110 A C 0.634 178.243 177.584 0.041 0.000 1.100 110 A CA -0.360 51.684 52.037 0.012 0.000 0.803 110 A CB 0.372 19.394 19.000 0.037 0.000 1.043 110 A HN 0.108 nan 8.150 nan 0.000 0.488 111 D N 0.257 120.682 120.400 0.042 0.000 2.091 111 D HA -0.006 4.631 4.640 -0.004 0.000 0.199 111 D C 0.447 176.790 176.300 0.072 0.000 0.980 111 D CA 1.461 55.489 54.000 0.048 0.000 0.831 111 D CB 0.180 41.003 40.800 0.038 0.000 0.987 111 D HN 0.558 nan 8.370 nan 0.000 0.460 112 K N -0.021 120.424 120.400 0.075 0.000 2.394 112 K HA 0.176 4.494 4.320 -0.004 0.000 0.260 112 K C -1.355 175.308 176.600 0.105 0.000 0.967 112 K CA -0.549 55.787 56.287 0.081 0.000 0.855 112 K CB 0.921 33.451 32.500 0.050 0.000 1.101 112 K HN -0.242 nan 8.250 nan 0.000 0.433 113 F N 6.722 126.679 119.950 0.011 0.000 2.390 113 F HA 0.327 4.855 4.527 0.002 0.000 0.361 113 F C -0.388 175.348 175.800 -0.106 0.000 1.124 113 F CA -1.002 57.013 58.000 0.024 0.000 1.149 113 F CB 0.452 39.502 39.000 0.083 0.000 1.160 113 F HN 0.318 nan 8.300 nan 0.000 0.501 114 I N 6.765 127.271 120.570 -0.106 0.000 2.297 114 I HA 0.111 4.279 4.170 -0.004 0.000 0.291 114 I C -0.005 176.042 176.117 -0.116 0.000 1.033 114 I CA -0.596 60.587 61.300 -0.195 0.000 1.253 114 I CB 0.381 38.105 38.000 -0.459 0.000 1.396 114 I HN 0.526 nan 8.210 nan 0.000 0.476 115 C N 9.019 128.380 119.300 0.102 0.000 2.325 115 C HA 0.567 5.025 4.460 -0.004 0.000 0.347 115 C C 0.526 175.484 174.990 -0.053 0.000 1.263 115 C CA -0.583 58.499 59.018 0.107 0.000 1.806 115 C CB -1.159 26.644 27.740 0.105 0.000 2.405 115 C HN 0.671 nan 8.230 nan 0.000 0.537 116 I N 6.841 127.353 120.570 -0.098 0.000 2.339 116 I HA 0.803 4.971 4.170 -0.004 0.000 0.290 116 I C -0.318 175.769 176.117 -0.050 0.000 0.994 116 I CA -0.374 60.877 61.300 -0.082 0.000 1.191 116 I CB 1.116 39.056 38.000 -0.100 0.000 1.343 116 I HN 0.492 nan 8.210 nan 0.000 0.458 117 V N 1.674 121.570 119.914 -0.029 0.000 3.114 117 V HA 0.635 4.753 4.120 -0.004 0.000 0.308 117 V C -0.725 175.365 176.094 -0.007 0.000 1.168 117 V CA -0.717 61.567 62.300 -0.027 0.000 1.015 117 V CB 1.772 33.568 31.823 -0.045 0.000 1.050 117 V HN 0.898 nan 8.190 nan 0.000 0.433 118 D N 1.893 122.292 120.400 -0.003 0.000 2.440 118 D HA 0.408 5.045 4.640 -0.004 0.000 0.269 118 D C 1.387 177.684 176.300 -0.005 0.000 1.249 118 D CA 0.245 54.247 54.000 0.004 0.000 1.055 118 D CB 0.465 41.273 40.800 0.013 0.000 1.104 118 D HN 0.823 nan 8.370 nan 0.000 0.561 119 G N -1.939 106.861 108.800 -0.001 0.000 2.625 119 G HA2 -0.152 3.806 3.960 -0.004 0.000 0.214 119 G HA3 -0.152 3.806 3.960 -0.004 0.000 0.214 119 G C 1.211 176.109 174.900 -0.005 0.000 1.132 119 G CA 1.163 46.261 45.100 -0.003 0.000 0.782 119 G HN 0.689 nan 8.290 nan 0.000 0.538 120 T N -2.524 112.027 114.554 -0.005 0.000 3.107 120 T HA 0.220 4.568 4.350 -0.004 0.000 0.249 120 T C 1.925 176.615 174.700 -0.017 0.000 1.096 120 T CA 0.251 62.350 62.100 -0.002 0.000 1.012 120 T CB 0.140 69.013 68.868 0.010 0.000 0.977 120 T HN 0.039 nan 8.240 nan 0.000 0.527 121 K N 1.639 122.017 120.400 -0.036 0.000 2.242 121 K HA 0.445 4.763 4.320 -0.004 0.000 0.200 121 K C 1.255 177.818 176.600 -0.062 0.000 1.050 121 K CA 0.431 56.677 56.287 -0.069 0.000 0.981 121 K CB -0.494 31.950 32.500 -0.093 0.000 0.795 121 K HN 0.497 nan 8.250 nan 0.000 0.477 122 A N 2.422 125.217 122.820 -0.042 0.000 2.520 122 A HA 0.318 4.636 4.320 -0.004 0.000 0.245 122 A C 0.406 177.976 177.584 -0.022 0.000 1.072 122 A CA -0.164 51.852 52.037 -0.035 0.000 0.761 122 A CB -0.117 18.868 19.000 -0.026 0.000 1.004 122 A HN 0.085 nan 8.150 nan 0.000 0.499 123 V N -0.235 119.666 119.914 -0.022 0.000 3.078 123 V HA 0.544 4.661 4.120 -0.004 0.000 0.311 123 V C 0.075 176.164 176.094 -0.010 0.000 1.138 123 V CA -0.647 61.648 62.300 -0.009 0.000 1.007 123 V CB 1.918 33.740 31.823 -0.001 0.000 1.045 123 V HN 0.679 nan 8.190 nan 0.000 0.432 124 D N 0.896 121.294 120.400 -0.002 0.000 2.137 124 D HA 0.145 4.783 4.640 -0.004 0.000 0.202 124 D C 0.460 176.757 176.300 -0.005 0.000 0.970 124 D CA 1.617 55.615 54.000 -0.004 0.000 0.837 124 D CB 0.412 41.212 40.800 0.000 0.000 0.981 124 D HN 0.470 nan 8.370 nan 0.000 0.475 125 V N 1.229 121.143 119.914 0.001 0.000 2.733 125 V HA 0.259 4.376 4.120 -0.004 0.000 0.306 125 V C -0.083 176.016 176.094 0.008 0.000 1.084 125 V CA -0.887 61.414 62.300 0.002 0.000 0.905 125 V CB 2.491 34.318 31.823 0.006 0.000 1.010 125 V HN -0.069 nan 8.190 nan 0.000 0.424 126 L N 3.479 124.705 121.223 0.005 0.000 2.467 126 L HA 0.615 4.953 4.340 -0.004 0.000 0.270 126 L C 1.408 178.296 176.870 0.029 0.000 1.205 126 L CA 1.167 56.016 54.840 0.015 0.000 0.828 126 L CB 0.442 42.505 42.059 0.007 0.000 1.101 126 L HN 1.019 nan 8.230 nan 0.000 0.479 127 G N 0.346 109.176 108.800 0.049 0.000 2.705 127 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.193 127 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.193 127 G C 0.852 175.786 174.900 0.056 0.000 1.015 127 G CA 0.179 45.307 45.100 0.047 0.000 0.743 127 G HN 0.548 nan 8.290 nan 0.000 0.476 128 T N 0.892 115.491 114.554 0.075 0.000 2.652 128 T HA -0.002 4.346 4.350 -0.004 0.000 0.267 128 T C 1.036 175.788 174.700 0.086 0.000 1.039 128 T CA 1.286 63.438 62.100 0.086 0.000 1.153 128 T CB -0.181 68.739 68.868 0.087 0.000 0.863 128 T HN 0.378 nan 8.240 nan 0.000 0.428 129 F N 5.070 125.004 119.950 -0.025 0.000 2.578 129 F HA 0.209 4.731 4.527 -0.008 0.000 0.381 129 F C -1.952 173.758 175.800 -0.150 0.000 1.069 129 F CA -2.958 55.004 58.000 -0.063 0.000 1.231 129 F CB 0.393 39.364 39.000 -0.048 0.000 1.086 129 F HN 0.006 nan 8.300 nan 0.000 0.564 130 P HA -0.001 nan 4.420 nan 0.000 0.268 130 P C -0.840 176.345 177.300 -0.192 0.000 1.204 130 P CA -0.274 62.444 63.100 -0.636 0.000 0.768 130 P CB 1.187 32.056 31.700 -1.385 0.000 0.842 131 L N 6.445 127.600 121.223 -0.114 0.000 2.315 131 L HA 0.400 4.738 4.340 -0.004 0.000 0.283 131 L C -2.455 174.413 176.870 -0.003 0.000 1.089 131 L CA -2.179 52.668 54.840 0.012 0.000 0.833 131 L CB 0.320 42.391 42.059 0.019 0.000 1.170 131 L HN 0.208 nan 8.230 nan 0.000 0.442 132 P HA 0.259 nan 4.420 nan 0.000 0.286 132 P C -1.381 175.959 177.300 0.067 0.000 1.269 132 P CA -0.224 62.912 63.100 0.061 0.000 0.787 132 P CB 1.339 33.102 31.700 0.104 0.000 0.920 133 V N 2.997 122.943 119.914 0.054 0.000 2.483 133 V HA 0.297 4.415 4.120 -0.004 0.000 0.297 133 V C 0.208 176.334 176.094 0.053 0.000 1.027 133 V CA -0.734 61.596 62.300 0.048 0.000 0.855 133 V CB 1.566 33.406 31.823 0.029 0.000 0.995 133 V HN 0.506 nan 8.190 nan 0.000 0.424 134 E N 3.503 123.735 120.200 0.053 0.000 2.283 134 E HA 0.621 4.969 4.350 -0.004 0.000 0.278 134 E C -1.413 175.210 176.600 0.037 0.000 1.027 134 E CA -0.267 56.164 56.400 0.052 0.000 0.843 134 E CB 1.574 31.305 29.700 0.052 0.000 1.062 134 E HN 0.511 nan 8.360 nan 0.000 0.401 135 V N 5.254 125.188 119.914 0.033 0.000 2.888 135 V HA 0.237 4.354 4.120 -0.004 0.000 0.309 135 V C -0.217 175.886 176.094 0.015 0.000 1.114 135 V CA -1.024 61.288 62.300 0.021 0.000 0.940 135 V CB 1.855 33.681 31.823 0.006 0.000 1.021 135 V HN 0.688 nan 8.190 nan 0.000 0.426 136 I N 4.880 125.460 120.570 0.016 0.000 2.668 136 I HA 0.074 4.241 4.170 -0.004 0.000 0.285 136 I C -1.215 174.899 176.117 -0.005 0.000 1.168 136 I CA -1.265 60.041 61.300 0.009 0.000 1.424 136 I CB 0.735 38.742 38.000 0.011 0.000 1.377 136 I HN 0.471 nan 8.210 nan 0.000 0.560 137 P HA -0.190 nan 4.420 nan 0.000 0.216 137 P C 1.885 179.159 177.300 -0.042 0.000 1.153 137 P CA 1.506 64.585 63.100 -0.034 0.000 0.858 137 P CB 0.034 31.727 31.700 -0.012 0.000 0.789 138 M N -2.550 117.038 119.600 -0.021 0.000 2.539 138 M HA 0.044 4.521 4.480 -0.004 0.000 0.261 138 M C 1.497 177.794 176.300 -0.005 0.000 1.069 138 M CA 2.025 57.315 55.300 -0.017 0.000 1.081 138 M CB -0.551 32.040 32.600 -0.015 0.000 1.412 138 M HN -0.197 nan 8.290 nan 0.000 0.482 139 A N 0.360 123.186 122.820 0.009 0.000 2.348 139 A HA 0.194 4.512 4.320 -0.004 0.000 0.224 139 A C 2.127 179.750 177.584 0.066 0.000 1.227 139 A CA -0.137 51.942 52.037 0.069 0.000 0.885 139 A CB -0.468 18.591 19.000 0.098 0.000 0.933 139 A HN 0.579 nan 8.150 nan 0.000 0.506 140 R N 0.442 120.928 120.500 -0.024 0.000 2.115 140 R HA -0.166 4.171 4.340 -0.004 0.000 0.239 140 R C 2.058 178.322 176.300 -0.060 0.000 1.133 140 R CA 2.285 58.330 56.100 -0.092 0.000 0.935 140 R CB -0.268 29.884 30.300 -0.246 0.000 0.853 140 R HN 0.477 nan 8.270 nan 0.000 0.433 141 S N -0.325 115.356 115.700 -0.033 0.000 2.368 141 S HA -0.188 4.280 4.470 -0.004 0.000 0.225 141 S C 1.508 176.120 174.600 0.020 0.000 1.030 141 S CA 1.343 59.538 58.200 -0.008 0.000 0.999 141 S CB -0.521 62.685 63.200 0.010 0.000 0.844 141 S HN 0.484 nan 8.310 nan 0.000 0.459 142 Y N 2.434 122.714 120.300 -0.033 0.000 2.097 142 Y HA -0.234 4.315 4.550 -0.002 0.000 0.282 142 Y C 2.229 178.118 175.900 -0.017 0.000 1.152 142 Y CA 1.590 59.676 58.100 -0.022 0.000 1.136 142 Y CB -0.512 37.935 38.460 -0.022 0.000 0.975 142 Y HN 0.023 nan 8.280 nan 0.000 0.498 143 V N 0.610 120.378 119.914 -0.243 0.000 2.358 143 V HA -0.315 3.803 4.120 -0.004 0.000 0.246 143 V C 2.692 178.653 176.094 -0.221 0.000 1.047 143 V CA 1.684 63.811 62.300 -0.290 0.000 1.035 143 V CB -1.529 30.251 31.823 -0.072 0.000 0.658 143 V HN 0.616 nan 8.190 nan 0.000 0.452 144 A N -0.066 122.676 122.820 -0.130 0.000 1.908 144 A HA -0.257 4.061 4.320 -0.004 0.000 0.218 144 A C 2.377 179.900 177.584 -0.102 0.000 1.181 144 A CA 1.961 53.949 52.037 -0.082 0.000 0.627 144 A CB -0.539 18.438 19.000 -0.039 0.000 0.818 144 A HN 0.492 nan 8.150 nan 0.000 0.445 145 R N -0.804 119.616 120.500 -0.133 0.000 2.096 145 R HA -0.167 4.170 4.340 -0.004 0.000 0.240 145 R C 2.430 178.634 176.300 -0.160 0.000 1.139 145 R CA 1.645 57.672 56.100 -0.122 0.000 0.952 145 R CB -0.319 29.925 30.300 -0.094 0.000 0.854 145 R HN 0.584 nan 8.270 nan 0.000 0.436 146 Q N 0.539 120.165 119.800 -0.290 0.000 2.119 146 Q HA -0.107 4.231 4.340 -0.004 0.000 0.201 146 Q C 2.306 178.227 176.000 -0.132 0.000 0.972 146 Q CA 1.172 56.832 55.803 -0.239 0.000 0.847 146 Q CB -0.228 28.294 28.738 -0.361 0.000 0.903 146 Q HN 0.416 nan 8.270 nan 0.000 0.433 147 L N -0.122 121.032 121.223 -0.115 0.000 2.083 147 L HA -0.149 4.188 4.340 -0.004 0.000 0.209 147 L C 2.423 179.272 176.870 -0.035 0.000 1.083 147 L CA 0.637 55.442 54.840 -0.059 0.000 0.752 147 L CB -0.513 41.521 42.059 -0.042 0.000 0.899 147 L HN 0.017 nan 8.230 nan 0.000 0.433 148 V N -0.079 119.812 119.914 -0.039 0.000 2.358 148 V HA -0.272 3.845 4.120 -0.004 0.000 0.246 148 V C 2.466 178.548 176.094 -0.021 0.000 1.047 148 V CA 1.670 63.958 62.300 -0.021 0.000 1.035 148 V CB -0.434 31.376 31.823 -0.021 0.000 0.658 148 V HN 0.411 nan 8.190 nan 0.000 0.452 149 K N -0.131 120.248 120.400 -0.035 0.000 2.160 149 K HA -0.135 4.182 4.320 -0.004 0.000 0.206 149 K C 1.747 178.336 176.600 -0.018 0.000 1.047 149 K CA 1.297 57.569 56.287 -0.026 0.000 0.930 149 K CB -0.274 32.205 32.500 -0.035 0.000 0.720 149 K HN 0.391 nan 8.250 nan 0.000 0.450 150 L N -0.195 121.015 121.223 -0.021 0.000 2.627 150 L HA 0.058 4.396 4.340 -0.004 0.000 0.233 150 L C 1.055 177.923 176.870 -0.003 0.000 1.144 150 L CA 0.359 55.192 54.840 -0.011 0.000 0.892 150 L CB -0.085 41.966 42.059 -0.013 0.000 1.039 150 L HN 0.455 nan 8.230 nan 0.000 0.442 151 G N -0.399 108.401 108.800 -0.001 0.000 2.157 151 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.239 151 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.239 151 G C 0.402 175.311 174.900 0.015 0.000 0.982 151 G CA -0.214 44.890 45.100 0.007 0.000 0.650 151 G HN 0.525 nan 8.290 nan 0.000 0.527 152 G N -0.840 107.969 108.800 0.014 0.000 2.509 152 G HA2 0.540 4.498 3.960 -0.004 0.000 0.328 152 G HA3 0.540 4.498 3.960 -0.004 0.000 0.328 152 G C -1.029 173.897 174.900 0.043 0.000 1.194 152 G CA 0.167 45.286 45.100 0.031 0.000 0.967 152 G HN 0.276 nan 8.290 nan 0.000 0.488 153 D N 0.590 121.039 120.400 0.082 0.000 2.479 153 D HA 0.351 4.989 4.640 -0.004 0.000 0.247 153 D C -2.171 174.214 176.300 0.142 0.000 1.119 153 D CA -1.965 52.094 54.000 0.098 0.000 0.922 153 D CB 1.128 41.990 40.800 0.105 0.000 1.014 153 D HN 0.038 nan 8.370 nan 0.000 0.510 154 P HA 0.137 nan 4.420 nan 0.000 0.276 154 P C -0.467 176.912 177.300 0.132 0.000 1.253 154 P CA -0.399 62.760 63.100 0.099 0.000 0.766 154 P CB 0.669 32.397 31.700 0.045 0.000 0.845 155 C N 5.303 124.716 119.300 0.189 0.000 2.271 155 C HA 0.251 4.709 4.460 -0.004 0.000 0.323 155 C C 0.168 175.284 174.990 0.211 0.000 1.245 155 C CA -0.619 58.513 59.018 0.191 0.000 1.548 155 C CB -0.931 26.949 27.740 0.234 0.000 2.214 155 C HN 0.543 nan 8.230 nan 0.000 0.477 156 Y N 3.856 124.186 120.300 0.050 0.000 2.650 156 Y HA 0.118 4.665 4.550 -0.005 0.000 0.331 156 Y C 0.951 176.875 175.900 0.040 0.000 1.165 156 Y CA 0.087 58.210 58.100 0.038 0.000 1.473 156 Y CB 0.182 38.659 38.460 0.028 0.000 1.224 156 Y HN 0.661 nan 8.280 nan 0.000 0.533 157 R N 6.499 127.037 120.500 0.063 0.000 2.612 157 R HA 0.098 4.435 4.340 -0.004 0.000 0.273 157 R C -0.205 175.863 176.300 -0.387 0.000 1.376 157 R CA -0.128 55.916 56.100 -0.093 0.000 1.171 157 R CB -0.214 30.104 30.300 0.031 0.000 1.151 157 R HN 0.781 nan 8.270 nan 0.000 0.560 158 E N 0.644 120.494 120.200 -0.584 0.000 2.408 158 E HA 0.056 4.403 4.350 -0.004 0.000 0.259 158 E C 0.860 177.286 176.600 -0.290 0.000 1.110 158 E CA 0.839 56.823 56.400 -0.694 0.000 0.929 158 E CB 0.701 30.083 29.700 -0.530 0.000 0.971 158 E HN 0.827 nan 8.360 nan 0.000 0.438 159 G N 0.159 108.843 108.800 -0.193 0.000 2.199 159 G HA2 -0.281 3.676 3.960 -0.004 0.000 0.254 159 G HA3 -0.281 3.676 3.960 -0.004 0.000 0.254 159 G C 0.137 175.018 174.900 -0.031 0.000 0.982 159 G CA 0.371 45.424 45.100 -0.078 0.000 0.632 159 G HN 0.664 nan 8.290 nan 0.000 0.529 160 V N -1.364 118.537 119.914 -0.022 0.000 3.078 160 V HA 0.930 5.048 4.120 -0.004 0.000 0.311 160 V C -0.024 176.108 176.094 0.065 0.000 1.138 160 V CA -0.870 61.442 62.300 0.019 0.000 1.007 160 V CB 2.085 33.916 31.823 0.013 0.000 1.045 160 V HN 1.200 nan 8.190 nan 0.000 0.432 161 I N -0.591 120.017 120.570 0.063 0.000 3.145 161 I HA 0.906 5.074 4.170 -0.004 0.000 0.313 161 I C 0.298 176.451 176.117 0.060 0.000 1.122 161 I CA -0.543 60.802 61.300 0.075 0.000 0.987 161 I CB 2.168 40.209 38.000 0.068 0.000 1.236 161 I HN 0.910 nan 8.210 nan 0.000 0.453 162 T N -1.979 112.611 114.554 0.060 0.000 2.824 162 T HA 0.257 4.604 4.350 -0.004 0.000 0.277 162 T C 0.523 175.249 174.700 0.043 0.000 0.975 162 T CA -0.053 62.078 62.100 0.052 0.000 0.966 162 T CB 0.951 69.851 68.868 0.054 0.000 1.054 162 T HN 0.672 nan 8.240 nan 0.000 0.533 163 D N 0.555 120.978 120.400 0.039 0.000 2.149 163 D HA -0.141 4.497 4.640 -0.004 0.000 0.194 163 D C 1.816 178.133 176.300 0.029 0.000 1.001 163 D CA 1.377 55.397 54.000 0.032 0.000 0.849 163 D CB -0.269 40.550 40.800 0.031 0.000 0.939 163 D HN 0.592 nan 8.370 nan 0.000 0.449 164 N N -0.332 118.386 118.700 0.030 0.000 2.571 164 N HA -0.010 4.727 4.740 -0.004 0.000 0.189 164 N C 1.287 176.813 175.510 0.026 0.000 1.154 164 N CA 1.015 54.080 53.050 0.026 0.000 0.907 164 N CB 0.684 39.186 38.487 0.025 0.000 0.977 164 N HN 0.288 nan 8.380 nan 0.000 0.449 165 G N 0.785 109.604 108.800 0.032 0.000 2.141 165 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.242 165 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.242 165 G C -0.019 174.905 174.900 0.040 0.000 0.982 165 G CA -0.306 44.814 45.100 0.034 0.000 0.662 165 G HN 0.288 nan 8.290 nan 0.000 0.527 166 N N -0.327 118.399 118.700 0.043 0.000 2.458 166 N HA 0.640 5.378 4.740 -0.004 0.000 0.271 166 N C 0.658 176.209 175.510 0.068 0.000 1.210 166 N CA 0.304 53.381 53.050 0.045 0.000 0.978 166 N CB 1.908 40.418 38.487 0.038 0.000 1.206 166 N HN 0.773 nan 8.380 nan 0.000 0.536 167 V N -1.820 118.135 119.914 0.068 0.000 2.966 167 V HA 0.672 4.790 4.120 -0.004 0.000 0.317 167 V C 0.010 176.175 176.094 0.119 0.000 1.070 167 V CA -0.784 61.593 62.300 0.129 0.000 1.008 167 V CB 1.090 32.959 31.823 0.077 0.000 1.070 167 V HN 0.450 nan 8.190 nan 0.000 0.457 168 I N 2.106 122.781 120.570 0.175 0.000 2.433 168 I HA 0.483 4.651 4.170 -0.004 0.000 0.292 168 I C -0.676 175.552 176.117 0.185 0.000 1.001 168 I CA -0.439 60.945 61.300 0.139 0.000 1.119 168 I CB 1.881 39.947 38.000 0.111 0.000 1.289 168 I HN 0.471 nan 8.210 nan 0.000 0.438 169 L N 5.498 126.793 121.223 0.121 0.000 2.305 169 L HA 0.449 4.786 4.340 -0.004 0.000 0.284 169 L C -0.886 176.025 176.870 0.068 0.000 1.013 169 L CA -0.679 54.230 54.840 0.116 0.000 0.819 169 L CB 1.270 43.371 42.059 0.069 0.000 1.227 169 L HN 0.472 nan 8.230 nan 0.000 0.417 170 D N 3.207 123.645 120.400 0.063 0.000 2.274 170 D HA 0.288 4.926 4.640 -0.004 0.000 0.239 170 D C -0.541 175.706 176.300 -0.087 0.000 1.104 170 D CA -0.151 53.814 54.000 -0.057 0.000 0.840 170 D CB 2.758 43.496 40.800 -0.104 0.000 1.100 170 D HN 0.053 nan 8.370 nan 0.000 0.477 171 V N 4.049 123.866 119.914 -0.161 0.000 2.328 171 V HA 0.223 4.341 4.120 -0.004 0.000 0.278 171 V C -0.402 175.588 176.094 -0.172 0.000 1.021 171 V CA -0.711 61.545 62.300 -0.072 0.000 0.838 171 V CB -0.027 31.785 31.823 -0.017 0.000 0.999 171 V HN 0.365 nan 8.190 nan 0.000 0.447 172 Y N 1.884 122.176 120.300 -0.013 0.000 2.403 172 Y HA 0.642 5.189 4.550 -0.005 0.000 0.323 172 Y C 1.456 177.352 175.900 -0.006 0.000 1.226 172 Y CA 0.660 58.748 58.100 -0.020 0.000 1.235 172 Y CB 1.606 40.047 38.460 -0.031 0.000 1.248 172 Y HN 0.778 nan 8.280 nan 0.000 0.489 173 G N 0.714 109.608 108.800 0.158 0.000 2.176 173 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.253 173 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.253 173 G C -0.105 174.830 174.900 0.058 0.000 0.979 173 G CA -0.272 44.887 45.100 0.098 0.000 0.641 173 G HN 0.425 nan 8.290 nan 0.000 0.530 174 M N 0.412 120.040 119.600 0.046 0.000 2.274 174 M HA 0.369 4.847 4.480 -0.004 0.000 0.344 174 M C 0.246 176.563 176.300 0.028 0.000 1.161 174 M CA 0.139 55.457 55.300 0.030 0.000 1.126 174 M CB 1.062 33.675 32.600 0.021 0.000 1.522 174 M HN 0.019 nan 8.290 nan 0.000 0.461 175 K N 4.321 124.734 120.400 0.021 0.000 2.414 175 K HA 0.466 4.783 4.320 -0.004 0.000 0.251 175 K C -0.857 175.750 176.600 0.012 0.000 1.037 175 K CA -0.151 56.146 56.287 0.018 0.000 0.980 175 K CB 0.611 33.120 32.500 0.015 0.000 1.280 175 K HN 0.658 nan 8.250 nan 0.000 0.451 176 I N 3.450 124.027 120.570 0.012 0.000 2.206 176 I HA -0.030 4.137 4.170 -0.004 0.000 0.292 176 I C 1.449 177.566 176.117 0.000 0.000 1.156 176 I CA -0.132 61.173 61.300 0.008 0.000 1.356 176 I CB 0.025 38.032 38.000 0.011 0.000 1.494 176 I HN 0.592 nan 8.210 nan 0.000 0.601 177 T N -0.488 114.066 114.554 -0.001 0.000 3.023 177 T HA -0.020 4.327 4.350 -0.004 0.000 0.266 177 T C 1.015 175.707 174.700 -0.013 0.000 1.093 177 T CA 0.492 62.589 62.100 -0.006 0.000 1.129 177 T CB -0.046 68.820 68.868 -0.003 0.000 0.899 177 T HN 0.356 nan 8.240 nan 0.000 0.491 178 N N 1.609 120.302 118.700 -0.013 0.000 2.790 178 N HA 0.355 5.093 4.740 -0.004 0.000 0.256 178 N C -2.537 172.959 175.510 -0.025 0.000 1.409 178 N CA -2.253 50.783 53.050 -0.022 0.000 0.799 178 N CB 1.597 40.075 38.487 -0.015 0.000 1.170 178 N HN -0.022 nan 8.380 nan 0.000 0.507 179 P HA -0.144 nan 4.420 nan 0.000 0.216 179 P C 0.996 178.267 177.300 -0.049 0.000 1.150 179 P CA 1.403 64.484 63.100 -0.031 0.000 0.843 179 P CB 0.529 32.206 31.700 -0.039 0.000 0.787 180 K N -0.670 119.658 120.400 -0.120 0.000 2.097 180 K HA -0.168 4.149 4.320 -0.004 0.000 0.205 180 K C 2.347 178.956 176.600 0.015 0.000 1.050 180 K CA 1.178 57.332 56.287 -0.221 0.000 0.938 180 K CB -0.265 31.949 32.500 -0.477 0.000 0.718 180 K HN 0.168 nan 8.250 nan 0.000 0.442 181 Q N 0.682 120.486 119.800 0.007 0.000 2.079 181 Q HA -0.142 4.196 4.340 -0.004 0.000 0.200 181 Q C 2.087 178.112 176.000 0.042 0.000 0.974 181 Q CA 0.995 56.822 55.803 0.039 0.000 0.840 181 Q CB 0.057 28.804 28.738 0.016 0.000 0.898 181 Q HN 0.162 nan 8.270 nan 0.000 0.430 182 L N 0.897 122.136 121.223 0.027 0.000 2.093 182 L HA -0.126 4.211 4.340 -0.004 0.000 0.208 182 L C 2.088 178.980 176.870 0.035 0.000 1.085 182 L CA 1.867 56.722 54.840 0.025 0.000 0.755 182 L CB -0.409 41.660 42.059 0.016 0.000 0.904 182 L HN 0.271 nan 8.230 nan 0.000 0.435 183 E N -0.691 119.542 120.200 0.055 0.000 2.051 183 E HA -0.254 4.093 4.350 -0.004 0.000 0.192 183 E C 1.608 178.242 176.600 0.056 0.000 0.991 183 E CA 1.537 57.978 56.400 0.068 0.000 0.799 183 E CB -0.002 29.770 29.700 0.121 0.000 0.748 183 E HN 0.532 nan 8.360 nan 0.000 0.449 184 D N 0.345 120.797 120.400 0.086 0.000 2.117 184 D HA -0.168 4.470 4.640 -0.004 0.000 0.197 184 D C 2.039 178.350 176.300 0.019 0.000 0.987 184 D CA 1.083 55.108 54.000 0.042 0.000 0.829 184 D CB -0.234 40.608 40.800 0.069 0.000 0.961 184 D HN 0.317 nan 8.370 nan 0.000 0.460 185 Q N -0.211 119.604 119.800 0.024 0.000 2.119 185 Q HA -0.033 4.305 4.340 -0.004 0.000 0.201 185 Q C 2.393 178.396 176.000 0.006 0.000 0.972 185 Q CA 0.713 56.524 55.803 0.013 0.000 0.847 185 Q CB 0.116 28.860 28.738 0.010 0.000 0.903 185 Q HN 0.350 nan 8.270 nan 0.000 0.433 186 I N 0.490 121.065 120.570 0.007 0.000 2.333 186 I HA -0.217 3.951 4.170 -0.004 0.000 0.246 186 I C 1.651 177.769 176.117 0.002 0.000 1.106 186 I CA 0.842 62.143 61.300 0.001 0.000 1.411 186 I CB -0.280 37.723 38.000 0.005 0.000 1.082 186 I HN 0.231 nan 8.210 nan 0.000 0.420 187 N N 0.750 119.449 118.700 -0.002 0.000 2.417 187 N HA -0.145 4.593 4.740 -0.004 0.000 0.187 187 N C 1.379 176.886 175.510 -0.006 0.000 1.027 187 N CA 0.897 53.939 53.050 -0.013 0.000 0.891 187 N CB -0.012 38.455 38.487 -0.033 0.000 0.956 187 N HN 0.321 nan 8.380 nan 0.000 0.442 188 A N 0.188 123.009 122.820 0.003 0.000 2.345 188 A HA 0.232 4.550 4.320 -0.004 0.000 0.225 188 A C 0.412 178.019 177.584 0.038 0.000 1.243 188 A CA -0.309 51.736 52.037 0.013 0.000 0.875 188 A CB 0.103 19.108 19.000 0.008 0.000 0.929 188 A HN 0.103 nan 8.150 nan 0.000 0.502 189 I N 1.699 122.295 120.570 0.043 0.000 2.379 189 I HA 0.181 4.349 4.170 -0.004 0.000 0.290 189 I C -2.342 173.855 176.117 0.133 0.000 1.063 189 I CA -1.957 59.398 61.300 0.091 0.000 1.351 189 I CB 1.052 39.066 38.000 0.023 0.000 1.410 189 I HN 0.018 nan 8.210 nan 0.000 0.505 190 P HA 0.038 nan 4.420 nan 0.000 0.262 190 P C 0.836 178.233 177.300 0.161 0.000 1.182 190 P CA 0.785 63.955 63.100 0.116 0.000 0.761 190 P CB 0.629 32.352 31.700 0.038 0.000 0.795 191 G N 1.327 110.179 108.800 0.086 0.000 2.259 191 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.217 191 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.217 191 G C 0.099 175.033 174.900 0.057 0.000 1.001 191 G CA -0.318 44.830 45.100 0.080 0.000 0.627 191 G HN 0.525 nan 8.290 nan 0.000 0.501 192 V N 1.640 121.585 119.914 0.053 0.000 2.637 192 V HA 0.380 4.497 4.120 -0.004 0.000 0.296 192 V C 1.675 177.781 176.094 0.020 0.000 1.046 192 V CA 0.538 62.856 62.300 0.030 0.000 1.066 192 V CB 1.579 33.415 31.823 0.021 0.000 0.968 192 V HN 0.207 nan 8.190 nan 0.000 0.483 193 V N 3.393 123.317 119.914 0.017 0.000 2.599 193 V HA 0.161 4.279 4.120 -0.004 0.000 0.237 193 V C 0.712 176.807 176.094 0.001 0.000 1.081 193 V CA 1.008 63.314 62.300 0.010 0.000 1.107 193 V CB 0.389 32.221 31.823 0.016 0.000 0.808 193 V HN 0.909 nan 8.190 nan 0.000 0.486 194 T N 0.111 114.671 114.554 0.010 0.000 2.933 194 T HA 0.580 4.927 4.350 -0.004 0.000 0.305 194 T C -1.350 173.363 174.700 0.022 0.000 1.092 194 T CA -0.213 61.889 62.100 0.003 0.000 1.008 194 T CB 2.681 71.556 68.868 0.011 0.000 1.102 194 T HN 0.063 nan 8.240 nan 0.000 0.469 195 V N 1.795 121.716 119.914 0.012 0.000 2.513 195 V HA 0.739 4.857 4.120 -0.004 0.000 0.299 195 V C 1.006 177.155 176.094 0.092 0.000 1.035 195 V CA -0.257 62.069 62.300 0.043 0.000 0.889 195 V CB 1.516 33.357 31.823 0.029 0.000 0.988 195 V HN 1.092 nan 8.190 nan 0.000 0.440 196 G N 6.099 114.989 108.800 0.149 0.000 3.135 196 G HA2 0.084 4.042 3.960 -0.004 0.000 0.208 196 G HA3 0.084 4.042 3.960 -0.004 0.000 0.208 196 G C 0.284 175.365 174.900 0.302 0.000 1.212 196 G CA -0.052 45.206 45.100 0.262 0.000 0.928 196 G HN 0.580 nan 8.290 nan 0.000 0.500 197 L N 0.909 122.262 121.223 0.218 0.000 2.255 197 L HA 0.381 4.719 4.340 -0.004 0.000 0.289 197 L C -0.601 176.422 176.870 0.256 0.000 1.046 197 L CA -0.889 54.072 54.840 0.200 0.000 0.816 197 L CB 0.901 43.015 42.059 0.092 0.000 1.197 197 L HN -0.001 nan 8.230 nan 0.000 0.427 198 F N 3.477 123.402 119.950 -0.042 0.000 2.425 198 F HA 0.347 4.869 4.527 -0.008 0.000 0.354 198 F C 0.758 176.501 175.800 -0.094 0.000 1.162 198 F CA -0.347 57.612 58.000 -0.068 0.000 1.250 198 F CB 0.719 39.642 39.000 -0.128 0.000 1.579 198 F HN 0.510 nan 8.300 nan 0.000 0.589 199 A N 1.251 124.103 122.820 0.053 0.000 1.989 199 A HA 0.068 4.386 4.320 -0.004 0.000 0.201 199 A C 2.006 179.528 177.584 -0.104 0.000 1.720 199 A CA 0.134 52.151 52.037 -0.034 0.000 0.956 199 A CB -0.205 18.768 19.000 -0.045 0.000 1.094 199 A HN 0.552 nan 8.150 nan 0.000 0.561 200 H N -0.596 118.448 119.070 -0.044 0.000 2.421 200 H HA 0.016 4.574 4.556 0.002 0.000 0.298 200 H C 0.488 175.791 175.328 -0.042 0.000 1.087 200 H CA 1.279 57.300 56.048 -0.044 0.000 1.330 200 H CB 0.297 30.028 29.762 -0.052 0.000 1.388 200 H HN 0.113 nan 8.280 nan 0.000 0.526 201 R N 1.476 122.009 120.500 0.055 0.000 2.412 201 R HA 0.318 4.655 4.340 -0.004 0.000 0.304 201 R C -0.397 175.913 176.300 0.017 0.000 1.066 201 R CA -0.214 55.905 56.100 0.031 0.000 0.923 201 R CB 0.895 31.207 30.300 0.020 0.000 1.156 201 R HN 0.264 nan 8.270 nan 0.000 0.513 202 G N 1.403 110.178 108.800 -0.042 0.000 2.990 202 G HA2 0.640 4.598 3.960 -0.004 0.000 0.208 202 G HA3 0.640 4.598 3.960 -0.004 0.000 0.208 202 G C -1.104 173.610 174.900 -0.311 0.000 1.334 202 G CA -0.361 44.643 45.100 -0.159 0.000 1.024 202 G HN 0.605 nan 8.290 nan 0.000 0.574 203 A N -0.643 121.948 122.820 -0.383 0.000 2.354 203 A HA 0.502 4.819 4.320 -0.004 0.000 0.269 203 A C 0.541 178.085 177.584 -0.065 0.000 1.109 203 A CA -0.238 51.621 52.037 -0.297 0.000 0.800 203 A CB 0.456 19.302 19.000 -0.257 0.000 1.045 203 A HN 0.536 nan 8.150 nan 0.000 0.489 204 D N 0.658 121.085 120.400 0.045 0.000 2.262 204 D HA 0.096 4.734 4.640 -0.004 0.000 0.212 204 D C 0.001 176.298 176.300 -0.005 0.000 0.964 204 D CA 1.166 55.182 54.000 0.026 0.000 0.875 204 D CB 0.396 41.229 40.800 0.054 0.000 0.996 204 D HN 0.272 nan 8.370 nan 0.000 0.497 205 V N 1.743 121.636 119.914 -0.034 0.000 2.604 205 V HA 0.322 4.439 4.120 -0.004 0.000 0.305 205 V C -0.152 175.899 176.094 -0.072 0.000 1.043 205 V CA -0.796 61.448 62.300 -0.093 0.000 0.888 205 V CB 2.668 34.314 31.823 -0.293 0.000 0.995 205 V HN -0.209 nan 8.190 nan 0.000 0.429 206 V N 5.691 125.573 119.914 -0.053 0.000 2.409 206 V HA 0.523 4.641 4.120 -0.004 0.000 0.291 206 V C -0.310 175.765 176.094 -0.032 0.000 1.020 206 V CA -0.392 61.882 62.300 -0.044 0.000 0.848 206 V CB 1.625 33.425 31.823 -0.039 0.000 0.990 206 V HN 0.685 nan 8.190 nan 0.000 0.430 207 I N 3.952 124.499 120.570 -0.038 0.000 2.328 207 I HA 0.387 4.554 4.170 -0.004 0.000 0.287 207 I C 0.226 176.340 176.117 -0.004 0.000 1.012 207 I CA 0.028 61.325 61.300 -0.005 0.000 1.195 207 I CB 1.642 39.643 38.000 0.001 0.000 1.350 207 I HN 0.528 nan 8.210 nan 0.000 0.464 208 T N 4.542 119.099 114.554 0.005 0.000 2.829 208 T HA 0.420 4.768 4.350 -0.004 0.000 0.282 208 T C 0.384 175.092 174.700 0.013 0.000 0.990 208 T CA -0.557 61.544 62.100 0.002 0.000 1.028 208 T CB 1.558 70.424 68.868 -0.002 0.000 0.951 208 T HN 0.738 nan 8.240 nan 0.000 0.460 209 G N 2.358 111.165 108.800 0.013 0.000 2.338 209 G HA2 0.507 4.464 3.960 -0.004 0.000 0.295 209 G HA3 0.507 4.464 3.960 -0.004 0.000 0.295 209 G C 0.212 175.117 174.900 0.008 0.000 1.132 209 G CA -0.490 44.619 45.100 0.015 0.000 0.922 209 G HN 0.783 nan 8.290 nan 0.000 0.427 210 T N 0.550 115.108 114.554 0.007 0.000 2.942 210 T HA 0.575 4.923 4.350 -0.004 0.000 0.289 210 T C -1.886 172.814 174.700 0.001 0.000 1.044 210 T CA -1.871 60.232 62.100 0.004 0.000 1.023 210 T CB 2.648 71.519 68.868 0.005 0.000 1.123 210 T HN 0.064 nan 8.240 nan 0.000 0.512 211 P HA 0.009 nan 4.420 nan 0.000 0.222 211 P C 0.778 178.075 177.300 -0.005 0.000 1.147 211 P CA 0.870 63.968 63.100 -0.003 0.000 0.790 211 P CB 0.151 31.849 31.700 -0.002 0.000 0.780 212 E N -0.758 119.440 120.200 -0.002 0.000 2.011 212 E HA 0.254 4.602 4.350 -0.004 0.000 0.191 212 E C 1.446 178.044 176.600 -0.003 0.000 0.980 212 E CA 1.140 57.539 56.400 -0.003 0.000 0.814 212 E CB -0.615 29.085 29.700 0.000 0.000 0.775 212 E HN 0.193 nan 8.360 nan 0.000 0.454 213 G N -0.756 108.046 108.800 0.002 0.000 2.570 213 G HA2 0.552 4.510 3.960 -0.004 0.000 0.310 213 G HA3 0.552 4.510 3.960 -0.004 0.000 0.310 213 G C -1.506 173.404 174.900 0.017 0.000 1.266 213 G CA -0.467 44.636 45.100 0.006 0.000 0.825 213 G HN 0.309 nan 8.290 nan 0.000 0.483 214 A N 0.328 123.167 122.820 0.031 0.000 2.409 214 A HA 0.613 4.931 4.320 -0.004 0.000 0.262 214 A C 0.221 177.830 177.584 0.042 0.000 1.113 214 A CA 0.050 52.113 52.037 0.044 0.000 0.790 214 A CB 0.577 19.620 19.000 0.072 0.000 1.046 214 A HN 0.403 nan 8.150 nan 0.000 0.496 215 K N 3.560 123.981 120.400 0.035 0.000 2.265 215 K HA 0.500 4.818 4.320 -0.004 0.000 0.267 215 K C -1.268 175.356 176.600 0.040 0.000 0.994 215 K CA -0.250 56.057 56.287 0.033 0.000 0.860 215 K CB 0.656 33.168 32.500 0.020 0.000 1.099 215 K HN 0.679 nan 8.250 nan 0.000 0.448 216 I N 3.789 124.391 120.570 0.054 0.000 2.321 216 I HA 0.213 4.381 4.170 -0.004 0.000 0.291 216 I C -0.225 175.925 176.117 0.055 0.000 0.998 216 I CA -0.609 60.733 61.300 0.071 0.000 1.227 216 I CB 1.365 39.444 38.000 0.133 0.000 1.368 216 I HN 0.401 nan 8.210 nan 0.000 0.466 217 E N 6.163 126.385 120.200 0.037 0.000 2.149 217 E HA 0.364 4.712 4.350 -0.004 0.000 0.255 217 E C -0.947 175.669 176.600 0.026 0.000 0.888 217 E CA -0.414 56.001 56.400 0.024 0.000 0.742 217 E CB 1.510 31.213 29.700 0.005 0.000 1.164 217 E HN 0.504 nan 8.360 nan 0.000 0.422 218 E N 0.000 120.227 120.200 0.045 0.000 2.725 218 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 218 E CA 0.000 56.432 56.400 0.054 0.000 0.976 218 E CB 0.000 29.758 29.700 0.096 0.000 0.812 218 E HN 0.000 nan 8.360 nan 0.000 0.440