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 1eqb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MLKREMNIAD YDAELWQAME QEKVRQEEHI ELIASENYTS PRVMQAQGSQ DATA SEQUENCE LTNKYAEGYP GKRYFGGCEY VDIVEQLAID RAKELFGADY ANVQPHSGSQ DATA SEQUENCE ANFAVYTALL EPGDTVLGMN LAHGGHLTHG SPVNFSGKLY NIVPYGIDAT DATA SEQUENCE GHIDYADLEK QAKEHKPKMI IGGFSAYSGV VDWAKMREIA DSIGAYLFVD DATA SEQUENCE MAHVAGLVAA GVYPNPVPHA HVVTTTTHKT LAGPRGGLIL AKGGSEELYK DATA SEQUENCE KLNSAVFPGG QGGPLMHVIA GKAVALKEAM EPEFKTYQQQ VAKNAKAMVE DATA SEQUENCE VFLERGYKVV SGGTDNHLFL VDLVDKNLTG KEADAALGRA NITVNKNSVP DATA SEQUENCE NDPKSPFVTS GIRVGTPAIT RRGFKEAEAK ELAGWMCDVL DSINDEAVIE DATA SEQUENCE RIKGKVLDIC ARYPVYA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 L N 0.536 121.729 121.223 -0.049 0.000 3.271 2 L HA -0.137 4.203 4.340 0.000 0.000 0.625 2 L C 0.115 176.954 176.870 -0.051 0.000 1.016 2 L CA 2.118 56.923 54.840 -0.058 0.000 1.256 2 L CB -1.223 40.803 42.059 -0.056 0.000 1.457 2 L HN 0.978 nan 8.230 nan 0.000 0.754 3 K N 1.696 122.063 120.400 -0.055 0.000 2.213 3 K HA 0.843 5.163 4.320 0.000 0.000 0.270 3 K C 1.281 177.849 176.600 -0.053 0.000 1.002 3 K CA -0.019 56.240 56.287 -0.047 0.000 0.868 3 K CB 0.739 33.214 32.500 -0.042 0.000 1.093 3 K HN 0.721 nan 8.250 nan 0.000 0.454 4 R N 1.218 121.690 120.500 -0.047 0.000 2.316 4 R HA -0.145 4.195 4.340 0.000 0.000 0.232 4 R C 1.555 177.825 176.300 -0.051 0.000 1.137 4 R CA 2.277 58.348 56.100 -0.048 0.000 1.012 4 R CB -1.081 29.195 30.300 -0.041 0.000 0.859 4 R HN 0.950 nan 8.270 nan 0.000 0.474 5 E N -0.532 119.637 120.200 -0.051 0.000 2.479 5 E HA 0.095 4.445 4.350 0.000 0.000 0.193 5 E C 0.096 176.656 176.600 -0.067 0.000 1.049 5 E CA -0.371 55.996 56.400 -0.054 0.000 0.870 5 E CB -0.086 29.586 29.700 -0.046 0.000 0.944 5 E HN 0.571 nan 8.360 nan 0.000 0.492 6 M N 1.943 121.497 119.600 -0.076 0.000 2.217 6 M HA 0.209 4.690 4.480 0.000 0.000 0.352 6 M C 0.264 176.501 176.300 -0.105 0.000 1.376 6 M CA 0.583 55.826 55.300 -0.094 0.000 1.107 6 M CB 0.736 33.264 32.600 -0.120 0.000 1.723 6 M HN 0.285 nan 8.290 nan 0.000 0.461 7 N N 2.598 121.229 118.700 -0.116 0.000 2.380 7 N HA 0.603 5.343 4.740 0.000 0.000 0.290 7 N C 0.363 175.786 175.510 -0.145 0.000 1.236 7 N CA -0.837 52.117 53.050 -0.159 0.000 0.780 7 N CB 1.028 39.375 38.487 -0.232 0.000 1.438 7 N HN 0.739 nan 8.380 nan 0.000 0.491 8 I N 0.176 120.635 120.570 -0.186 0.000 2.480 8 I HA -0.016 4.155 4.170 0.000 0.000 0.251 8 I C 2.954 178.955 176.117 -0.195 0.000 1.124 8 I CA 1.354 62.617 61.300 -0.061 0.000 1.444 8 I CB -0.188 37.887 38.000 0.125 0.000 1.098 8 I HN 0.770 nan 8.210 nan 0.000 0.428 9 A N 1.798 124.176 122.820 -0.737 0.000 1.927 9 A HA -0.325 3.995 4.320 0.000 0.000 0.220 9 A C 1.828 179.190 177.584 -0.370 0.000 1.185 9 A CA 2.750 54.209 52.037 -0.964 0.000 0.639 9 A CB -0.929 17.160 19.000 -1.519 0.000 0.820 9 A HN 0.655 nan 8.150 nan 0.000 0.451 10 D N -3.863 116.388 120.400 -0.249 0.000 2.333 10 D HA -0.044 4.596 4.640 0.000 0.000 0.208 10 D C 1.513 177.791 176.300 -0.037 0.000 0.984 10 D CA 0.749 54.678 54.000 -0.118 0.000 0.873 10 D CB -0.249 40.493 40.800 -0.096 0.000 0.935 10 D HN 0.540 nan 8.370 nan 0.000 0.521 11 Y N 0.282 120.512 120.300 -0.116 0.000 2.441 11 Y HA 0.182 4.732 4.550 0.000 0.000 0.288 11 Y C -0.199 175.680 175.900 -0.034 0.000 1.118 11 Y CA 0.397 58.457 58.100 -0.067 0.000 1.215 11 Y CB 0.802 39.224 38.460 -0.064 0.000 1.118 11 Y HN -0.108 nan 8.280 nan 0.000 0.547 12 D N 0.025 120.449 120.400 0.040 0.000 2.517 12 D HA 0.299 4.940 4.640 0.000 0.000 0.263 12 D C 0.635 176.992 176.300 0.095 0.000 1.233 12 D CA 0.396 54.414 54.000 0.029 0.000 0.849 12 D CB 0.720 41.632 40.800 0.186 0.000 1.261 12 D HN 0.269 nan 8.370 nan 0.000 0.516 13 A N 2.480 125.332 122.820 0.053 0.000 1.978 13 A HA -0.172 4.148 4.320 0.000 0.000 0.220 13 A C 1.925 179.595 177.584 0.144 0.000 1.170 13 A CA 1.132 53.244 52.037 0.125 0.000 0.636 13 A CB -0.210 18.829 19.000 0.065 0.000 0.810 13 A HN 0.536 nan 8.150 nan 0.000 0.448 14 E N -0.737 119.513 120.200 0.082 0.000 2.049 14 E HA -0.233 4.117 4.350 0.000 0.000 0.198 14 E C 1.990 178.641 176.600 0.085 0.000 1.007 14 E CA 1.621 58.060 56.400 0.065 0.000 0.809 14 E CB -0.361 29.362 29.700 0.038 0.000 0.749 14 E HN 0.559 nan 8.360 nan 0.000 0.450 15 L N 0.548 121.840 121.223 0.115 0.000 2.109 15 L HA -0.085 4.255 4.340 0.000 0.000 0.207 15 L C 2.093 179.060 176.870 0.161 0.000 1.086 15 L CA 1.414 56.326 54.840 0.120 0.000 0.760 15 L CB -0.460 41.682 42.059 0.137 0.000 0.910 15 L HN 0.287 nan 8.230 nan 0.000 0.437 16 W N 0.265 121.573 121.300 0.012 0.000 2.355 16 W HA -0.283 4.377 4.660 0.000 0.000 0.309 16 W C 2.363 178.883 176.519 0.002 0.000 1.206 16 W CA 1.803 59.153 57.345 0.008 0.000 1.284 16 W CB -0.132 29.335 29.460 0.011 0.000 1.145 16 W HN 0.379 nan 8.180 nan 0.000 0.502 17 Q N 0.492 120.335 119.800 0.071 0.000 2.030 17 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 17 Q C 2.427 178.357 176.000 -0.117 0.000 0.986 17 Q CA 2.664 58.440 55.803 -0.044 0.000 0.843 17 Q CB -0.551 28.206 28.738 0.031 0.000 0.904 17 Q HN 0.205 nan 8.270 nan 0.000 0.420 18 A N 0.400 123.180 122.820 -0.067 0.000 1.908 18 A HA -0.225 4.095 4.320 0.000 0.000 0.218 18 A C 2.068 179.572 177.584 -0.133 0.000 1.181 18 A CA 1.768 53.761 52.037 -0.074 0.000 0.627 18 A CB -0.593 18.388 19.000 -0.033 0.000 0.818 18 A HN 0.489 nan 8.150 nan 0.000 0.445 19 M N -1.004 118.486 119.600 -0.184 0.000 2.059 19 M HA -0.162 4.318 4.480 0.000 0.000 0.259 19 M C 2.147 178.235 176.300 -0.354 0.000 1.072 19 M CA 1.586 56.731 55.300 -0.258 0.000 1.117 19 M CB -0.502 31.911 32.600 -0.313 0.000 1.320 19 M HN 0.313 nan 8.290 nan 0.000 0.408 20 E N 0.533 120.410 120.200 -0.540 0.000 2.130 20 E HA -0.229 4.121 4.350 0.000 0.000 0.196 20 E C 1.934 178.383 176.600 -0.251 0.000 0.998 20 E CA 1.434 57.550 56.400 -0.473 0.000 0.806 20 E CB -0.402 28.978 29.700 -0.534 0.000 0.738 20 E HN 0.631 nan 8.360 nan 0.000 0.459 21 Q N 0.037 119.721 119.800 -0.194 0.000 2.119 21 Q HA -0.178 4.163 4.340 0.000 0.000 0.201 21 Q C 2.107 178.033 176.000 -0.123 0.000 0.972 21 Q CA 1.289 57.016 55.803 -0.127 0.000 0.847 21 Q CB -0.091 28.590 28.738 -0.095 0.000 0.903 21 Q HN 0.093 nan 8.270 nan 0.000 0.433 22 E N 1.577 121.701 120.200 -0.127 0.000 2.110 22 E HA -0.194 4.156 4.350 0.000 0.000 0.193 22 E C 1.678 178.223 176.600 -0.092 0.000 0.988 22 E CA 1.336 57.674 56.400 -0.104 0.000 0.804 22 E CB -0.012 29.636 29.700 -0.088 0.000 0.745 22 E HN 0.157 nan 8.360 nan 0.000 0.458 23 K N -0.485 119.845 120.400 -0.117 0.000 2.097 23 K HA -0.085 4.236 4.320 0.000 0.000 0.206 23 K C 1.874 178.438 176.600 -0.059 0.000 1.049 23 K CA 1.423 57.655 56.287 -0.092 0.000 0.933 23 K CB 0.037 32.447 32.500 -0.149 0.000 0.717 23 K HN 0.086 nan 8.250 nan 0.000 0.442 24 V N 0.952 120.819 119.914 -0.078 0.000 2.488 24 V HA -0.109 4.011 4.120 0.000 0.000 0.246 24 V C 2.430 178.485 176.094 -0.066 0.000 1.046 24 V CA 1.259 63.526 62.300 -0.055 0.000 1.053 24 V CB -0.454 31.337 31.823 -0.053 0.000 0.679 24 V HN 0.343 nan 8.190 nan 0.000 0.458 25 R N 0.150 120.575 120.500 -0.125 0.000 2.091 25 R HA -0.202 4.138 4.340 0.000 0.000 0.238 25 R C 2.279 178.475 176.300 -0.173 0.000 1.136 25 R CA 1.807 57.748 56.100 -0.265 0.000 0.959 25 R CB -0.191 29.909 30.300 -0.333 0.000 0.856 25 R HN 0.575 nan 8.270 nan 0.000 0.437 26 Q N -0.549 119.218 119.800 -0.055 0.000 2.291 26 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 26 Q C 1.572 177.582 176.000 0.018 0.000 0.976 26 Q CA 0.971 56.802 55.803 0.046 0.000 0.875 26 Q CB 0.228 29.027 28.738 0.102 0.000 0.927 26 Q HN 0.315 nan 8.270 nan 0.000 0.450 27 E N 0.472 120.673 120.200 0.001 0.000 2.127 27 E HA -0.061 4.290 4.350 0.000 0.000 0.191 27 E C 1.120 177.761 176.600 0.069 0.000 0.964 27 E CA 0.681 57.086 56.400 0.007 0.000 0.832 27 E CB 0.272 29.976 29.700 0.007 0.000 0.790 27 E HN 0.430 nan 8.360 nan 0.000 0.465 28 E N -0.035 120.219 120.200 0.090 0.000 2.489 28 E HA 0.046 4.396 4.350 0.000 0.000 0.193 28 E C 0.167 176.962 176.600 0.325 0.000 1.057 28 E CA 0.156 56.659 56.400 0.171 0.000 0.866 28 E CB 0.204 29.996 29.700 0.154 0.000 0.916 28 E HN 0.293 nan 8.360 nan 0.000 0.500 29 H N 0.383 119.490 119.070 0.062 0.000 2.524 29 H HA 0.288 4.845 4.556 0.000 0.000 0.353 29 H C -0.325 175.048 175.328 0.076 0.000 1.136 29 H CA -1.045 55.044 56.048 0.068 0.000 1.193 29 H CB 1.792 31.590 29.762 0.060 0.000 1.558 29 H HN -0.054 nan 8.280 nan 0.000 0.515 30 I N 3.321 123.974 120.570 0.138 0.000 2.281 30 I HA 0.016 4.187 4.170 0.000 0.000 0.293 30 I C 0.295 176.444 176.117 0.054 0.000 1.085 30 I CA -0.169 61.172 61.300 0.069 0.000 1.257 30 I CB 0.405 38.453 38.000 0.081 0.000 1.430 30 I HN 0.464 nan 8.210 nan 0.000 0.489 31 E N 7.110 127.344 120.200 0.058 0.000 2.180 31 E HA 0.204 4.554 4.350 0.000 0.000 0.283 31 E C 0.277 176.844 176.600 -0.054 0.000 1.061 31 E CA -0.122 56.290 56.400 0.019 0.000 0.861 31 E CB 1.855 31.556 29.700 0.001 0.000 1.056 31 E HN 0.509 nan 8.360 nan 0.000 0.407 32 L N 4.061 125.253 121.223 -0.052 0.000 3.168 32 L HA 0.326 4.666 4.340 0.000 0.000 0.277 32 L C 0.308 177.115 176.870 -0.104 0.000 1.245 32 L CA -0.104 54.683 54.840 -0.088 0.000 1.035 32 L CB 0.346 42.356 42.059 -0.081 0.000 1.399 32 L HN 0.360 nan 8.230 nan 0.000 0.580 33 I N 0.768 121.293 120.570 -0.075 0.000 2.363 33 I HA 0.075 4.245 4.170 0.000 0.000 0.292 33 I C 1.642 177.735 176.117 -0.040 0.000 1.075 33 I CA -0.113 61.153 61.300 -0.056 0.000 1.333 33 I CB 1.537 39.519 38.000 -0.030 0.000 1.415 33 I HN 0.194 nan 8.210 nan 0.000 0.502 34 A N 4.700 127.510 122.820 -0.017 0.000 1.997 34 A HA -0.212 4.108 4.320 0.000 0.000 0.221 34 A C 2.179 179.844 177.584 0.134 0.000 1.172 34 A CA 2.304 54.394 52.037 0.088 0.000 0.645 34 A CB -0.490 18.563 19.000 0.089 0.000 0.813 34 A HN 0.793 nan 8.150 nan 0.000 0.454 35 S N -1.249 114.485 115.700 0.056 0.000 2.575 35 S HA 0.225 4.695 4.470 0.000 0.000 0.215 35 S C 0.399 174.936 174.600 -0.104 0.000 0.966 35 S CA -0.138 57.985 58.200 -0.129 0.000 0.911 35 S CB 0.076 63.226 63.200 -0.083 0.000 0.780 35 S HN 0.633 nan 8.310 nan 0.000 0.514 36 E N 0.750 120.907 120.200 -0.072 0.000 2.243 36 E HA 0.592 4.942 4.350 0.000 0.000 0.260 36 E C -0.484 176.015 176.600 -0.168 0.000 0.985 36 E CA -0.834 55.510 56.400 -0.093 0.000 0.858 36 E CB 0.889 30.531 29.700 -0.096 0.000 1.210 36 E HN 0.174 nan 8.360 nan 0.000 0.411 37 N N -0.630 117.928 118.700 -0.235 0.000 3.441 37 N HA 0.198 4.939 4.740 0.000 0.000 0.313 37 N C -2.046 173.217 175.510 -0.412 0.000 1.526 37 N CA -0.462 52.387 53.050 -0.335 0.000 0.871 37 N CB 0.652 39.085 38.487 -0.089 0.000 1.779 37 N HN 0.281 nan 8.380 nan 0.000 0.529 38 Y N 0.336 120.655 120.300 0.032 0.000 2.426 38 Y HA 0.317 4.867 4.550 0.000 0.000 0.325 38 Y C 0.629 176.576 175.900 0.079 0.000 0.989 38 Y CA -0.568 57.555 58.100 0.039 0.000 1.284 38 Y CB 1.267 39.648 38.460 -0.132 0.000 1.104 38 Y HN 0.286 nan 8.280 nan 0.000 0.481 39 T N 2.150 116.871 114.554 0.279 0.000 2.898 39 T HA 0.296 4.646 4.350 0.000 0.000 0.301 39 T C 0.573 175.425 174.700 0.254 0.000 1.049 39 T CA -0.378 61.843 62.100 0.202 0.000 1.095 39 T CB 0.315 69.269 68.868 0.143 0.000 0.976 39 T HN 0.758 nan 8.240 nan 0.000 0.539 40 S N 4.087 119.886 115.700 0.166 0.000 2.584 40 S HA 0.247 4.717 4.470 0.000 0.000 0.270 40 S C -1.816 172.868 174.600 0.140 0.000 1.346 40 S CA -0.999 57.303 58.200 0.170 0.000 1.018 40 S CB 0.564 63.817 63.200 0.088 0.000 0.899 40 S HN 0.554 nan 8.310 nan 0.000 0.542 41 P HA -0.001 nan 4.420 nan 0.000 0.222 41 P C 1.298 178.607 177.300 0.015 0.000 1.147 41 P CA 0.843 63.958 63.100 0.025 0.000 0.790 41 P CB 0.063 31.777 31.700 0.022 0.000 0.780 42 R N -0.769 119.749 120.500 0.030 0.000 2.092 42 R HA -0.033 4.307 4.340 0.000 0.000 0.231 42 R C 1.918 178.225 176.300 0.012 0.000 1.119 42 R CA 1.112 57.221 56.100 0.015 0.000 0.970 42 R CB -1.090 29.218 30.300 0.013 0.000 0.864 42 R HN 0.150 nan 8.270 nan 0.000 0.440 43 V N 1.260 121.186 119.914 0.021 0.000 2.453 43 V HA -0.185 3.936 4.120 0.000 0.000 0.247 43 V C 2.285 178.385 176.094 0.010 0.000 1.048 43 V CA 1.526 63.836 62.300 0.016 0.000 1.049 43 V CB -0.316 31.524 31.823 0.029 0.000 0.672 43 V HN 0.291 nan 8.190 nan 0.000 0.457 44 M N -0.687 118.917 119.600 0.007 0.000 2.132 44 M HA -0.209 4.271 4.480 0.000 0.000 0.263 44 M C 2.355 178.652 176.300 -0.004 0.000 1.065 44 M CA 1.717 57.013 55.300 -0.008 0.000 1.122 44 M CB -0.482 32.092 32.600 -0.044 0.000 1.365 44 M HN 0.336 nan 8.290 nan 0.000 0.411 45 Q N 0.578 120.374 119.800 -0.005 0.000 2.096 45 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 45 Q C 2.066 178.070 176.000 0.007 0.000 0.982 45 Q CA 2.063 57.864 55.803 -0.003 0.000 0.850 45 Q CB -0.076 28.660 28.738 -0.004 0.000 0.901 45 Q HN 0.538 nan 8.270 nan 0.000 0.422 46 A N 0.601 123.428 122.820 0.011 0.000 1.858 46 A HA -0.251 4.069 4.320 0.000 0.000 0.216 46 A C 1.922 179.535 177.584 0.049 0.000 1.190 46 A CA 1.710 53.759 52.037 0.020 0.000 0.617 46 A CB -0.723 18.282 19.000 0.009 0.000 0.827 46 A HN 0.529 nan 8.150 nan 0.000 0.443 47 Q N -1.035 118.793 119.800 0.046 0.000 2.297 47 Q HA -0.119 4.221 4.340 0.000 0.000 0.208 47 Q C 1.588 177.675 176.000 0.144 0.000 0.981 47 Q CA 0.955 56.820 55.803 0.104 0.000 0.876 47 Q CB -0.298 28.464 28.738 0.041 0.000 0.921 47 Q HN 0.673 nan 8.270 nan 0.000 0.446 48 G N 0.405 109.240 108.800 0.059 0.000 3.371 48 G HA2 0.076 4.036 3.960 0.000 0.000 0.248 48 G HA3 0.076 4.036 3.960 0.000 0.000 0.248 48 G C 0.228 175.125 174.900 -0.005 0.000 1.161 48 G CA 0.025 45.138 45.100 0.022 0.000 0.796 48 G HN 0.257 nan 8.290 nan 0.000 0.539 49 S N -1.043 114.661 115.700 0.008 0.000 2.686 49 S HA 0.218 4.689 4.470 0.000 0.000 0.270 49 S C 1.014 175.581 174.600 -0.055 0.000 1.194 49 S CA -0.463 57.728 58.200 -0.015 0.000 0.990 49 S CB 1.227 64.431 63.200 0.006 0.000 1.029 49 S HN 0.218 nan 8.310 nan 0.000 0.560 50 Q N -0.152 119.616 119.800 -0.053 0.000 2.515 50 Q HA 0.159 4.499 4.340 0.000 0.000 0.212 50 Q C 1.408 177.361 176.000 -0.078 0.000 0.970 50 Q CA 0.294 56.053 55.803 -0.073 0.000 0.941 50 Q CB -0.587 28.119 28.738 -0.055 0.000 0.998 50 Q HN 0.633 nan 8.270 nan 0.000 0.518 51 L N -0.110 121.085 121.223 -0.048 0.000 2.456 51 L HA -0.119 4.221 4.340 0.000 0.000 0.224 51 L C 2.349 179.167 176.870 -0.087 0.000 1.148 51 L CA 0.895 55.721 54.840 -0.024 0.000 0.825 51 L CB -0.567 41.519 42.059 0.044 0.000 0.937 51 L HN 0.208 nan 8.230 nan 0.000 0.450 52 T N -0.497 113.899 114.554 -0.265 0.000 3.035 52 T HA -0.076 4.274 4.350 0.000 0.000 0.268 52 T C 1.600 176.122 174.700 -0.296 0.000 1.109 52 T CA 1.055 62.826 62.100 -0.549 0.000 1.119 52 T CB -0.136 68.224 68.868 -0.847 0.000 0.900 52 T HN 0.336 nan 8.240 nan 0.000 0.503 53 N N 0.757 119.344 118.700 -0.189 0.000 2.416 53 N HA 0.056 4.796 4.740 0.000 0.000 0.177 53 N C 0.572 176.013 175.510 -0.116 0.000 1.036 53 N CA 0.438 53.409 53.050 -0.133 0.000 0.901 53 N CB 0.037 38.472 38.487 -0.088 0.000 0.976 53 N HN 0.237 nan 8.380 nan 0.000 0.444 54 K N 0.948 121.277 120.400 -0.117 0.000 2.276 54 K HA 0.110 4.430 4.320 0.000 0.000 0.283 54 K C -1.007 175.461 176.600 -0.220 0.000 1.044 54 K CA -0.337 55.882 56.287 -0.113 0.000 0.944 54 K CB 0.157 32.620 32.500 -0.063 0.000 1.012 54 K HN -0.016 nan 8.250 nan 0.000 0.472 55 Y N 0.877 120.977 120.300 -0.333 0.000 2.341 55 Y HA 0.343 4.894 4.550 0.000 0.000 0.340 55 Y C 0.168 175.697 175.900 -0.619 0.000 0.997 55 Y CA -0.327 57.411 58.100 -0.602 0.000 1.149 55 Y CB 1.461 39.288 38.460 -1.055 0.000 1.171 55 Y HN 0.605 nan 8.280 nan 0.000 0.494 56 A N 4.969 127.631 122.820 -0.262 0.000 3.410 56 A HA 0.309 4.629 4.320 0.000 0.000 0.276 56 A C -0.442 177.101 177.584 -0.069 0.000 0.995 56 A CA -0.662 51.325 52.037 -0.084 0.000 0.934 56 A CB -0.218 18.731 19.000 -0.086 0.000 1.191 56 A HN 0.773 nan 8.150 nan 0.000 0.511 57 E N 0.367 120.618 120.200 0.084 0.000 2.398 57 E HA 0.440 4.790 4.350 0.000 0.000 0.263 57 E C 0.932 177.424 176.600 -0.180 0.000 1.046 57 E CA 1.032 57.252 56.400 -0.300 0.000 0.908 57 E CB 0.802 30.389 29.700 -0.189 0.000 0.963 57 E HN 1.116 nan 8.360 nan 0.000 0.431 58 G N 1.151 109.611 108.800 -0.567 0.000 2.472 58 G HA2 -0.201 3.759 3.960 0.000 0.000 0.205 58 G HA3 -0.201 3.759 3.960 0.000 0.000 0.205 58 G C -1.518 173.127 174.900 -0.424 0.000 1.270 58 G CA -0.766 44.320 45.100 -0.022 0.000 0.974 58 G HN 0.420 nan 8.290 nan 0.000 0.542 59 Y N 0.663 121.036 120.300 0.121 0.000 2.605 59 Y HA 0.618 5.168 4.550 0.000 0.000 0.343 59 Y C -1.803 174.121 175.900 0.041 0.000 1.036 59 Y CA -1.628 56.511 58.100 0.066 0.000 1.065 59 Y CB 2.092 40.601 38.460 0.082 0.000 1.288 59 Y HN 0.461 nan 8.280 nan 0.000 0.481 60 P HA 0.008 nan 4.420 nan 0.000 0.256 60 P C 0.691 178.038 177.300 0.078 0.000 1.173 60 P CA 2.018 65.166 63.100 0.079 0.000 0.768 60 P CB 0.313 32.048 31.700 0.060 0.000 0.758 61 G N 1.850 110.677 108.800 0.045 0.000 2.308 61 G HA2 -0.231 3.730 3.960 0.000 0.000 0.221 61 G HA3 -0.231 3.730 3.960 0.000 0.000 0.221 61 G C 0.455 175.373 174.900 0.031 0.000 1.032 61 G CA 0.262 45.380 45.100 0.030 0.000 0.623 61 G HN 0.871 nan 8.290 nan 0.000 0.506 62 K N 1.104 121.545 120.400 0.069 0.000 2.961 62 K HA 0.716 5.036 4.320 0.000 0.000 0.187 62 K C 0.481 177.115 176.600 0.055 0.000 1.110 62 K CA -0.401 55.916 56.287 0.050 0.000 0.968 62 K CB 0.172 32.736 32.500 0.107 0.000 1.287 62 K HN 0.458 nan 8.250 nan 0.000 0.578 63 R N -0.535 119.977 120.500 0.019 0.000 2.553 63 R HA 0.447 4.788 4.340 0.000 0.000 0.263 63 R C -0.276 176.013 176.300 -0.017 0.000 1.066 63 R CA -0.613 55.538 56.100 0.085 0.000 1.135 63 R CB 0.438 30.806 30.300 0.114 0.000 1.148 63 R HN 0.499 nan 8.270 nan 0.000 0.558 64 Y N -0.563 119.791 120.300 0.090 0.000 2.507 64 Y HA 0.294 4.844 4.550 0.000 0.000 0.254 64 Y C -0.371 175.260 175.900 -0.449 0.000 1.171 64 Y CA 0.048 58.068 58.100 -0.132 0.000 1.238 64 Y CB 0.414 38.772 38.460 -0.170 0.000 1.148 64 Y HN 0.293 nan 8.280 nan 0.000 0.525 65 F N -1.344 118.666 119.950 0.099 0.000 2.613 65 F HA 0.677 5.204 4.527 0.000 0.000 0.314 65 F C 0.677 176.490 175.800 0.023 0.000 1.075 65 F CA -1.719 56.315 58.000 0.057 0.000 0.945 65 F CB 0.955 39.997 39.000 0.071 0.000 1.310 65 F HN -0.210 nan 8.300 nan 0.000 0.467 66 G N -0.663 108.259 108.800 0.204 0.000 2.477 66 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 66 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 66 G C 0.541 175.499 174.900 0.097 0.000 1.175 66 G CA -0.299 44.863 45.100 0.103 0.000 0.907 66 G HN 1.503 nan 8.290 nan 0.000 0.509 67 G N -1.791 107.033 108.800 0.041 0.000 2.137 67 G HA2 -0.257 3.704 3.960 0.000 0.000 0.237 67 G HA3 -0.257 3.704 3.960 0.000 0.000 0.237 67 G C 0.596 175.495 174.900 -0.002 0.000 1.002 67 G CA 0.338 45.452 45.100 0.023 0.000 0.702 67 G HN 1.002 nan 8.290 nan 0.000 0.515 68 C N 0.536 119.822 119.300 -0.022 0.000 2.404 68 C HA 0.415 4.875 4.460 0.000 0.000 0.325 68 C C 1.962 176.874 174.990 -0.129 0.000 1.363 68 C CA 0.024 59.019 59.018 -0.039 0.000 1.775 68 C CB -0.742 27.002 27.740 0.007 0.000 2.254 68 C HN 0.621 nan 8.230 nan 0.000 0.568 69 E N 0.469 120.493 120.200 -0.293 0.000 2.072 69 E HA -0.121 4.229 4.350 0.000 0.000 0.191 69 E C 1.104 177.379 176.600 -0.542 0.000 0.985 69 E CA 1.536 57.634 56.400 -0.504 0.000 0.801 69 E CB -0.171 29.031 29.700 -0.829 0.000 0.750 69 E HN 0.710 nan 8.360 nan 0.000 0.452 70 Y N -0.385 119.918 120.300 0.004 0.000 2.397 70 Y HA 0.014 4.564 4.550 0.000 0.000 0.292 70 Y C 2.215 178.112 175.900 -0.004 0.000 1.115 70 Y CA 0.501 58.601 58.100 -0.001 0.000 1.208 70 Y CB -0.595 37.863 38.460 -0.003 0.000 1.046 70 Y HN 0.001 nan 8.280 nan 0.000 0.552 71 V N -2.484 117.476 119.914 0.076 0.000 2.809 71 V HA -0.123 3.997 4.120 0.000 0.000 0.256 71 V C 1.382 177.482 176.094 0.010 0.000 1.080 71 V CA 1.880 64.203 62.300 0.038 0.000 1.102 71 V CB -0.383 31.445 31.823 0.009 0.000 0.705 71 V HN 0.094 nan 8.190 nan 0.000 0.475 72 D N 0.817 121.210 120.400 -0.011 0.000 2.149 72 D HA 0.025 4.665 4.640 0.000 0.000 0.201 72 D C 2.015 178.317 176.300 0.004 0.000 0.972 72 D CA 1.453 55.446 54.000 -0.012 0.000 0.835 72 D CB -0.180 40.600 40.800 -0.034 0.000 0.966 72 D HN 0.492 nan 8.370 nan 0.000 0.476 73 I N -0.069 120.510 120.570 0.016 0.000 2.252 73 I HA -0.220 3.951 4.170 0.000 0.000 0.245 73 I C 2.217 178.352 176.117 0.030 0.000 1.102 73 I CA 0.518 61.838 61.300 0.034 0.000 1.385 73 I CB -0.086 37.958 38.000 0.074 0.000 1.064 73 I HN -0.082 nan 8.210 nan 0.000 0.414 74 V N 0.742 120.677 119.914 0.036 0.000 2.255 74 V HA -0.336 3.784 4.120 0.000 0.000 0.247 74 V C 2.472 178.569 176.094 0.006 0.000 1.051 74 V CA 2.324 64.637 62.300 0.022 0.000 1.018 74 V CB -0.693 31.145 31.823 0.025 0.000 0.641 74 V HN 0.495 nan 8.190 nan 0.000 0.445 75 E N -0.442 119.759 120.200 0.002 0.000 2.153 75 E HA -0.304 4.046 4.350 0.000 0.000 0.194 75 E C 2.220 178.820 176.600 -0.001 0.000 0.988 75 E CA 1.304 57.701 56.400 -0.005 0.000 0.811 75 E CB -0.021 29.675 29.700 -0.007 0.000 0.746 75 E HN 0.559 nan 8.360 nan 0.000 0.466 76 Q N 0.559 120.362 119.800 0.005 0.000 2.079 76 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 76 Q C 2.094 178.090 176.000 -0.006 0.000 0.974 76 Q CA 1.228 57.032 55.803 0.002 0.000 0.840 76 Q CB -0.210 28.532 28.738 0.007 0.000 0.898 76 Q HN 0.373 nan 8.270 nan 0.000 0.430 77 L N -0.405 120.817 121.223 -0.003 0.000 2.012 77 L HA -0.205 4.135 4.340 0.000 0.000 0.210 77 L C 2.310 179.171 176.870 -0.015 0.000 1.073 77 L CA 1.247 56.083 54.840 -0.007 0.000 0.748 77 L CB -0.723 41.335 42.059 -0.003 0.000 0.891 77 L HN 0.314 nan 8.230 nan 0.000 0.431 78 A N 0.109 122.920 122.820 -0.015 0.000 1.902 78 A HA -0.187 4.133 4.320 0.000 0.000 0.217 78 A C 2.179 179.748 177.584 -0.025 0.000 1.181 78 A CA 1.523 53.549 52.037 -0.019 0.000 0.623 78 A CB -0.631 18.357 19.000 -0.019 0.000 0.818 78 A HN 0.363 nan 8.150 nan 0.000 0.443 79 I N -0.168 120.382 120.570 -0.034 0.000 2.179 79 I HA -0.235 3.935 4.170 0.000 0.000 0.242 79 I C 1.930 178.016 176.117 -0.052 0.000 1.088 79 I CA 1.532 62.795 61.300 -0.061 0.000 1.357 79 I CB -0.484 37.472 38.000 -0.073 0.000 1.051 79 I HN 0.265 nan 8.210 nan 0.000 0.409 80 D N 0.798 121.177 120.400 -0.035 0.000 2.097 80 D HA -0.139 4.501 4.640 0.000 0.000 0.195 80 D C 2.331 178.617 176.300 -0.022 0.000 0.989 80 D CA 1.087 55.071 54.000 -0.027 0.000 0.827 80 D CB -0.280 40.509 40.800 -0.018 0.000 0.966 80 D HN 0.320 nan 8.370 nan 0.000 0.456 81 R N 1.028 121.514 120.500 -0.023 0.000 2.081 81 R HA -0.009 4.331 4.340 0.000 0.000 0.235 81 R C 2.290 178.580 176.300 -0.017 0.000 1.131 81 R CA 1.094 57.176 56.100 -0.031 0.000 0.960 81 R CB -0.656 29.620 30.300 -0.040 0.000 0.856 81 R HN 0.107 nan 8.270 nan 0.000 0.436 82 A N 2.249 125.076 122.820 0.013 0.000 1.908 82 A HA -0.186 4.134 4.320 0.000 0.000 0.218 82 A C 2.102 179.762 177.584 0.126 0.000 1.181 82 A CA 1.502 53.595 52.037 0.093 0.000 0.627 82 A CB -0.298 18.735 19.000 0.055 0.000 0.818 82 A HN 0.252 nan 8.150 nan 0.000 0.445 83 K N -0.791 119.632 120.400 0.039 0.000 2.057 83 K HA -0.150 4.170 4.320 0.000 0.000 0.206 83 K C 2.121 178.746 176.600 0.043 0.000 1.050 83 K CA 1.440 57.750 56.287 0.039 0.000 0.935 83 K CB -0.131 32.362 32.500 -0.010 0.000 0.715 83 K HN 0.711 nan 8.250 nan 0.000 0.439 84 E N 1.071 121.275 120.200 0.006 0.000 2.106 84 E HA -0.169 4.181 4.350 0.000 0.000 0.192 84 E C 1.991 178.559 176.600 -0.054 0.000 0.984 84 E CA 0.499 56.890 56.400 -0.015 0.000 0.806 84 E CB 0.078 29.762 29.700 -0.027 0.000 0.750 84 E HN 0.072 nan 8.360 nan 0.000 0.458 85 L N -0.302 120.852 121.223 -0.115 0.000 2.141 85 L HA -0.045 4.295 4.340 0.000 0.000 0.209 85 L C 1.243 177.856 176.870 -0.430 0.000 1.094 85 L CA 1.607 56.263 54.840 -0.308 0.000 0.763 85 L CB -0.118 41.660 42.059 -0.468 0.000 0.908 85 L HN 0.152 nan 8.230 nan 0.000 0.437 86 F N -0.584 119.369 119.950 0.004 0.000 2.704 86 F HA 0.434 4.961 4.527 0.000 0.000 0.304 86 F C 1.734 177.542 175.800 0.013 0.000 1.094 86 F CA 0.240 58.248 58.000 0.014 0.000 1.275 86 F CB -0.078 38.924 39.000 0.002 0.000 1.073 86 F HN 0.074 nan 8.300 nan 0.000 0.586 87 G N 1.124 110.005 108.800 0.135 0.000 2.182 87 G HA2 -0.051 3.909 3.960 0.000 0.000 0.248 87 G HA3 -0.051 3.909 3.960 0.000 0.000 0.248 87 G C 0.163 175.115 174.900 0.085 0.000 1.042 87 G CA 0.019 45.172 45.100 0.089 0.000 0.775 87 G HN 0.638 nan 8.290 nan 0.000 0.501 88 A N -0.469 122.406 122.820 0.093 0.000 2.269 88 A HA 0.757 5.077 4.320 0.000 0.000 0.319 88 A C 0.880 178.494 177.584 0.048 0.000 1.110 88 A CA 0.393 52.471 52.037 0.068 0.000 0.847 88 A CB 0.792 19.825 19.000 0.055 0.000 1.161 88 A HN 0.648 nan 8.150 nan 0.000 0.497 89 D N -1.996 118.440 120.400 0.060 0.000 2.433 89 D HA 0.189 4.829 4.640 0.000 0.000 0.211 89 D C -0.455 175.853 176.300 0.013 0.000 1.114 89 D CA 0.223 54.261 54.000 0.063 0.000 0.837 89 D CB 0.022 40.899 40.800 0.128 0.000 0.984 89 D HN 0.373 nan 8.370 nan 0.000 0.505 90 Y N 0.736 120.892 120.300 -0.241 0.000 2.470 90 Y HA 0.621 5.172 4.550 0.000 0.000 0.341 90 Y C -1.922 173.808 175.900 -0.284 0.000 1.021 90 Y CA -1.149 56.678 58.100 -0.454 0.000 1.025 90 Y CB 1.803 39.536 38.460 -1.212 0.000 1.266 90 Y HN 0.072 nan 8.280 nan 0.000 0.448 91 A N 5.131 127.297 122.820 -1.089 0.000 2.547 91 A HA 0.534 4.854 4.320 0.000 0.000 0.297 91 A C -2.063 175.051 177.584 -0.782 0.000 1.056 91 A CA -0.844 50.769 52.037 -0.706 0.000 0.688 91 A CB 1.593 20.414 19.000 -0.298 0.000 1.282 91 A HN 0.686 nan 8.150 nan 0.000 0.400 92 N N 1.769 120.205 118.700 -0.440 0.000 2.448 92 N HA 0.369 5.109 4.740 0.000 0.000 0.279 92 N C 0.018 175.490 175.510 -0.063 0.000 1.025 92 N CA -0.061 52.879 53.050 -0.185 0.000 0.898 92 N CB 2.038 40.521 38.487 -0.006 0.000 1.303 92 N HN 0.877 nan 8.380 nan 0.000 0.495 93 V N 1.225 121.120 119.914 -0.032 0.000 3.444 93 V HA 0.243 4.363 4.120 0.000 0.000 0.308 93 V C 1.220 177.298 176.094 -0.027 0.000 1.371 93 V CA 0.278 62.562 62.300 -0.026 0.000 1.141 93 V CB -0.000 31.805 31.823 -0.030 0.000 1.037 93 V HN 0.542 nan 8.190 nan 0.000 0.433 94 Q N 0.484 120.271 119.800 -0.021 0.000 2.376 94 Q HA 0.193 4.534 4.340 0.000 0.000 0.206 94 Q C -1.606 174.299 176.000 -0.159 0.000 0.921 94 Q CA -0.542 55.207 55.803 -0.091 0.000 0.911 94 Q CB -0.750 27.919 28.738 -0.115 0.000 1.032 94 Q HN 0.539 nan 8.270 nan 0.000 0.510 95 P HA -0.131 nan 4.420 nan 0.000 0.261 95 P C -0.110 177.143 177.300 -0.079 0.000 1.173 95 P CA 0.682 63.726 63.100 -0.093 0.000 0.760 95 P CB 0.387 32.100 31.700 0.021 0.000 0.783 96 H N 0.588 119.667 119.070 0.015 0.000 2.521 96 H HA 0.017 4.573 4.556 0.000 0.000 0.286 96 H C 1.070 176.397 175.328 -0.003 0.000 1.034 96 H CA 1.169 57.208 56.048 -0.016 0.000 1.278 96 H CB 0.124 29.871 29.762 -0.026 0.000 1.386 96 H HN 0.511 nan 8.280 nan 0.000 0.567 97 S N -2.831 112.953 115.700 0.141 0.000 2.683 97 S HA 0.381 4.851 4.470 0.000 0.000 0.269 97 S C 1.333 176.027 174.600 0.157 0.000 1.165 97 S CA -0.377 57.904 58.200 0.136 0.000 0.840 97 S CB 0.954 64.229 63.200 0.125 0.000 1.169 97 S HN 0.086 nan 8.310 nan 0.000 0.490 98 G N 1.034 109.941 108.800 0.177 0.000 2.402 98 G HA2 -0.017 3.943 3.960 0.000 0.000 0.216 98 G HA3 -0.017 3.943 3.960 0.000 0.000 0.216 98 G C 1.296 176.327 174.900 0.219 0.000 1.162 98 G CA 1.143 46.331 45.100 0.148 0.000 0.777 98 G HN 0.740 nan 8.290 nan 0.000 0.539 99 S N 0.456 116.310 115.700 0.258 0.000 2.370 99 S HA -0.145 4.325 4.470 0.000 0.000 0.226 99 S C 2.429 177.266 174.600 0.396 0.000 1.033 99 S CA 1.582 60.014 58.200 0.387 0.000 1.011 99 S CB -0.241 63.176 63.200 0.362 0.000 0.852 99 S HN 0.315 nan 8.310 nan 0.000 0.457 100 Q N 1.181 121.132 119.800 0.251 0.000 2.079 100 Q HA 0.126 4.466 4.340 0.000 0.000 0.200 100 Q C 2.364 178.511 176.000 0.244 0.000 0.974 100 Q CA 1.509 57.430 55.803 0.198 0.000 0.840 100 Q CB -0.775 28.031 28.738 0.114 0.000 0.898 100 Q HN 0.543 nan 8.270 nan 0.000 0.430 101 A N 0.815 123.760 122.820 0.209 0.000 1.883 101 A HA -0.246 4.074 4.320 0.000 0.000 0.217 101 A C 1.840 179.563 177.584 0.231 0.000 1.186 101 A CA 1.841 53.987 52.037 0.180 0.000 0.624 101 A CB -0.697 18.390 19.000 0.146 0.000 0.822 101 A HN 0.354 nan 8.150 nan 0.000 0.444 102 N N -0.902 118.019 118.700 0.368 0.000 2.120 102 N HA -0.149 4.592 4.740 0.000 0.000 0.188 102 N C 1.417 177.281 175.510 0.590 0.000 1.024 102 N CA 1.541 54.893 53.050 0.503 0.000 0.852 102 N CB -0.712 38.219 38.487 0.739 0.000 1.003 102 N HN 0.547 nan 8.380 nan 0.000 0.424 103 F N 1.620 121.849 119.950 0.465 0.000 2.161 103 F HA -0.176 4.351 4.527 0.000 0.000 0.300 103 F C 2.128 178.015 175.800 0.146 0.000 1.089 103 F CA 1.411 59.545 58.000 0.223 0.000 1.282 103 F CB -0.261 38.568 39.000 -0.286 0.000 1.010 103 F HN 0.052 nan 8.300 nan 0.000 0.485 104 A N -0.138 122.803 122.820 0.202 0.000 1.877 104 A HA -0.135 4.185 4.320 0.000 0.000 0.216 104 A C 2.297 179.813 177.584 -0.114 0.000 1.186 104 A CA 1.964 54.031 52.037 0.051 0.000 0.620 104 A CB -1.401 17.662 19.000 0.105 0.000 0.822 104 A HN 0.254 nan 8.150 nan 0.000 0.443 105 V N -1.273 118.525 119.914 -0.195 0.000 2.332 105 V HA -0.326 3.794 4.120 0.000 0.000 0.248 105 V C 2.354 178.169 176.094 -0.464 0.000 1.055 105 V CA 2.152 64.171 62.300 -0.469 0.000 1.038 105 V CB -1.123 30.097 31.823 -1.005 0.000 0.651 105 V HN 0.659 nan 8.190 nan 0.000 0.450 106 Y N 1.436 121.513 120.300 -0.371 0.000 2.089 106 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 106 Y C 3.006 178.716 175.900 -0.318 0.000 1.139 106 Y CA 2.195 60.082 58.100 -0.355 0.000 1.123 106 Y CB -1.029 37.313 38.460 -0.197 0.000 0.980 106 Y HN 0.423 nan 8.280 nan 0.000 0.493 107 T N -2.352 112.101 114.554 -0.169 0.000 2.977 107 T HA -0.089 4.262 4.350 0.000 0.000 0.271 107 T C 1.816 176.440 174.700 -0.126 0.000 1.105 107 T CA 0.897 62.894 62.100 -0.173 0.000 1.116 107 T CB -0.476 68.180 68.868 -0.353 0.000 0.878 107 T HN 0.315 nan 8.240 nan 0.000 0.509 108 A N 0.665 123.386 122.820 -0.165 0.000 2.081 108 A HA 0.504 4.825 4.320 0.000 0.000 0.214 108 A C 2.111 179.579 177.584 -0.194 0.000 1.158 108 A CA 0.334 52.277 52.037 -0.156 0.000 0.724 108 A CB -0.236 18.663 19.000 -0.167 0.000 0.826 108 A HN 0.540 nan 8.150 nan 0.000 0.463 109 L N -1.322 119.747 121.223 -0.256 0.000 2.749 109 L HA 0.373 4.713 4.340 0.000 0.000 0.242 109 L C 0.005 176.799 176.870 -0.127 0.000 1.103 109 L CA 0.038 54.697 54.840 -0.303 0.000 0.906 109 L CB 0.209 41.886 42.059 -0.636 0.000 1.228 109 L HN 0.160 nan 8.230 nan 0.000 0.517 110 L N -0.976 120.188 121.223 -0.098 0.000 2.279 110 L HA 0.533 4.873 4.340 0.000 0.000 0.262 110 L C -0.461 176.474 176.870 0.109 0.000 1.019 110 L CA -0.843 53.995 54.840 -0.004 0.000 0.823 110 L CB 1.856 43.838 42.059 -0.127 0.000 1.358 110 L HN -0.172 nan 8.230 nan 0.000 0.432 111 E N 0.732 121.037 120.200 0.175 0.000 2.195 111 E HA 0.392 4.742 4.350 0.000 0.000 0.271 111 E C -2.463 174.311 176.600 0.291 0.000 0.923 111 E CA -2.137 54.372 56.400 0.181 0.000 0.790 111 E CB 1.767 31.531 29.700 0.106 0.000 1.155 111 E HN 0.177 nan 8.360 nan 0.000 0.402 112 P HA 0.005 nan 4.420 nan 0.000 0.261 112 P C 0.662 178.001 177.300 0.064 0.000 1.173 112 P CA 1.202 64.298 63.100 -0.007 0.000 0.760 112 P CB 0.371 32.021 31.700 -0.083 0.000 0.783 113 G N 1.865 110.713 108.800 0.081 0.000 2.194 113 G HA2 -0.183 3.777 3.960 0.000 0.000 0.236 113 G HA3 -0.183 3.777 3.960 0.000 0.000 0.236 113 G C 0.073 175.085 174.900 0.185 0.000 0.987 113 G CA -0.336 44.830 45.100 0.110 0.000 0.635 113 G HN 0.484 nan 8.290 nan 0.000 0.520 114 D N 1.245 121.815 120.400 0.283 0.000 2.368 114 D HA 0.465 5.105 4.640 0.000 0.000 0.240 114 D C 0.749 177.163 176.300 0.190 0.000 1.169 114 D CA 0.724 54.844 54.000 0.201 0.000 0.906 114 D CB 0.659 41.559 40.800 0.166 0.000 1.187 114 D HN 0.106 nan 8.370 nan 0.000 0.435 115 T N 0.679 115.308 114.554 0.126 0.000 2.817 115 T HA 0.446 4.796 4.350 0.000 0.000 0.293 115 T C -0.058 174.698 174.700 0.094 0.000 0.964 115 T CA -0.532 61.633 62.100 0.108 0.000 1.085 115 T CB 0.895 69.818 68.868 0.091 0.000 0.921 115 T HN -0.015 nan 8.240 nan 0.000 0.502 116 V N 3.930 123.902 119.914 0.097 0.000 2.709 116 V HA 0.473 4.593 4.120 0.000 0.000 0.308 116 V C -0.785 175.361 176.094 0.086 0.000 1.062 116 V CA -0.978 61.378 62.300 0.094 0.000 0.901 116 V CB 2.070 33.969 31.823 0.127 0.000 1.003 116 V HN 0.667 nan 8.190 nan 0.000 0.425 117 L N 4.273 125.558 121.223 0.105 0.000 2.277 117 L HA 0.890 5.230 4.340 0.000 0.000 0.284 117 L C 0.294 177.272 176.870 0.180 0.000 1.028 117 L CA 0.482 55.408 54.840 0.143 0.000 0.835 117 L CB 0.608 42.768 42.059 0.169 0.000 1.215 117 L HN 0.779 nan 8.230 nan 0.000 0.425 118 G N 4.129 112.958 108.800 0.050 0.000 2.574 118 G HA2 0.439 4.399 3.960 0.000 0.000 0.299 118 G HA3 0.439 4.399 3.960 0.000 0.000 0.299 118 G C -1.147 173.362 174.900 -0.652 0.000 1.298 118 G CA -0.893 44.123 45.100 -0.140 0.000 0.952 118 G HN 0.577 nan 8.290 nan 0.000 0.477 119 M N 2.366 121.413 119.600 -0.922 0.000 2.227 119 M HA 0.132 4.612 4.480 0.000 0.000 0.349 119 M C 0.673 176.742 176.300 -0.386 0.000 1.443 119 M CA -0.621 54.050 55.300 -1.049 0.000 1.110 119 M CB 0.294 32.546 32.600 -0.580 0.000 1.773 119 M HN 0.640 nan 8.290 nan 0.000 0.463 120 N N 4.131 122.618 118.700 -0.355 0.000 2.353 120 N HA -0.091 4.649 4.740 0.000 0.000 0.248 120 N C 0.637 176.116 175.510 -0.052 0.000 1.240 120 N CA 0.247 53.191 53.050 -0.178 0.000 0.862 120 N CB 0.704 39.046 38.487 -0.241 0.000 1.086 120 N HN 0.958 nan 8.380 nan 0.000 0.453 121 L N 4.377 125.584 121.223 -0.027 0.000 1.989 121 L HA -0.190 4.150 4.340 0.000 0.000 0.211 121 L C 2.300 179.195 176.870 0.043 0.000 1.071 121 L CA 2.002 56.840 54.840 -0.003 0.000 0.749 121 L CB -0.476 41.560 42.059 -0.037 0.000 0.890 121 L HN 0.786 nan 8.230 nan 0.000 0.431 122 A N -1.647 121.217 122.820 0.074 0.000 2.024 122 A HA -0.246 4.074 4.320 0.000 0.000 0.220 122 A C 1.917 179.568 177.584 0.112 0.000 1.164 122 A CA 1.541 53.636 52.037 0.096 0.000 0.643 122 A CB -0.942 18.134 19.000 0.127 0.000 0.806 122 A HN 0.689 nan 8.150 nan 0.000 0.451 123 H N -1.853 117.200 119.070 -0.028 0.000 2.539 123 H HA 0.228 4.784 4.556 0.000 0.000 0.267 123 H C 1.543 176.862 175.328 -0.015 0.000 0.982 123 H CA 0.409 56.440 56.048 -0.028 0.000 1.146 123 H CB 0.308 30.040 29.762 -0.050 0.000 1.382 123 H HN 0.658 nan 8.280 nan 0.000 0.577 124 G N 0.303 109.165 108.800 0.104 0.000 2.229 124 G HA2 -0.202 3.758 3.960 0.000 0.000 0.189 124 G HA3 -0.202 3.758 3.960 0.000 0.000 0.189 124 G C 0.706 175.709 174.900 0.173 0.000 1.000 124 G CA -0.240 44.931 45.100 0.118 0.000 0.663 124 G HN 0.586 nan 8.290 nan 0.000 0.493 125 G N -0.481 108.395 108.800 0.127 0.000 2.539 125 G HA2 0.501 4.461 3.960 0.000 0.000 0.258 125 G HA3 0.501 4.461 3.960 0.000 0.000 0.258 125 G C -0.143 174.814 174.900 0.095 0.000 1.202 125 G CA 0.109 45.323 45.100 0.190 0.000 0.851 125 G HN 0.476 nan 8.290 nan 0.000 0.556 126 H N 0.614 119.560 119.070 -0.207 0.000 2.508 126 H HA 0.186 4.742 4.556 0.000 0.000 0.358 126 H C 1.346 176.493 175.328 -0.302 0.000 1.212 126 H CA -0.717 55.086 56.048 -0.409 0.000 1.356 126 H CB 1.257 30.573 29.762 -0.743 0.000 1.525 126 H HN 0.289 nan 8.280 nan 0.000 0.578 127 L N 1.341 121.932 121.223 -1.055 0.000 2.013 127 L HA -0.226 4.114 4.340 0.000 0.000 0.212 127 L C 2.482 179.108 176.870 -0.407 0.000 1.073 127 L CA 2.168 56.627 54.840 -0.635 0.000 0.753 127 L CB -0.521 41.161 42.059 -0.629 0.000 0.890 127 L HN 0.747 nan 8.230 nan 0.000 0.432 128 T N -4.895 109.466 114.554 -0.321 0.000 3.308 128 T HA -0.109 4.242 4.350 0.000 0.000 0.255 128 T C 0.904 175.746 174.700 0.238 0.000 1.162 128 T CA 0.468 62.538 62.100 -0.051 0.000 1.031 128 T CB -0.706 68.340 68.868 0.296 0.000 0.973 128 T HN 0.490 nan 8.240 nan 0.000 0.544 129 H N 0.170 119.286 119.070 0.077 0.000 2.507 129 H HA 0.464 5.020 4.556 0.000 0.000 0.294 129 H C 1.526 176.876 175.328 0.035 0.000 1.064 129 H CA -0.382 55.730 56.048 0.107 0.000 1.138 129 H CB 0.268 30.058 29.762 0.046 0.000 1.515 129 H HN 0.546 nan 8.280 nan 0.000 0.547 130 G N 0.711 109.565 108.800 0.090 0.000 2.198 130 G HA2 -0.262 3.699 3.960 0.000 0.000 0.156 130 G HA3 -0.262 3.699 3.960 0.000 0.000 0.156 130 G C 0.179 175.055 174.900 -0.040 0.000 1.012 130 G CA -0.050 45.066 45.100 0.027 0.000 0.692 130 G HN 0.316 nan 8.290 nan 0.000 0.492 131 S N 1.673 117.321 115.700 -0.087 0.000 2.537 131 S HA 0.418 4.888 4.470 0.000 0.000 0.286 131 S C 0.129 174.681 174.600 -0.081 0.000 1.299 131 S CA -0.161 57.985 58.200 -0.091 0.000 1.067 131 S CB 1.170 64.295 63.200 -0.126 0.000 0.864 131 S HN 0.212 nan 8.310 nan 0.000 0.494 132 P HA -0.056 nan 4.420 nan 0.000 0.225 132 P C 0.997 178.275 177.300 -0.036 0.000 1.148 132 P CA 0.923 64.000 63.100 -0.038 0.000 0.779 132 P CB -0.233 31.452 31.700 -0.025 0.000 0.780 133 V N -4.014 115.874 119.914 -0.043 0.000 3.444 133 V HA 0.305 4.425 4.120 0.000 0.000 0.308 133 V C 0.602 176.676 176.094 -0.034 0.000 1.371 133 V CA -0.419 61.863 62.300 -0.030 0.000 1.141 133 V CB -0.984 30.824 31.823 -0.024 0.000 1.037 133 V HN 0.025 nan 8.190 nan 0.000 0.433 134 N N 0.392 119.050 118.700 -0.070 0.000 2.381 134 N HA 0.273 5.013 4.740 0.000 0.000 0.294 134 N C 0.831 176.281 175.510 -0.100 0.000 1.216 134 N CA -0.131 52.856 53.050 -0.105 0.000 0.803 134 N CB 2.224 40.568 38.487 -0.237 0.000 1.372 134 N HN 0.149 nan 8.380 nan 0.000 0.500 135 F N 1.440 121.401 119.950 0.019 0.000 2.202 135 F HA -0.113 4.415 4.527 0.000 0.000 0.301 135 F C 2.254 178.035 175.800 -0.031 0.000 1.082 135 F CA 1.359 59.370 58.000 0.018 0.000 1.313 135 F CB -1.047 38.022 39.000 0.114 0.000 1.024 135 F HN 0.433 nan 8.300 nan 0.000 0.495 136 S N 0.517 115.751 115.700 -0.778 0.000 2.370 136 S HA -0.081 4.389 4.470 0.000 0.000 0.226 136 S C 2.272 176.827 174.600 -0.075 0.000 1.033 136 S CA 1.023 58.934 58.200 -0.480 0.000 1.011 136 S CB -1.667 61.176 63.200 -0.594 0.000 0.852 136 S HN 0.560 nan 8.310 nan 0.000 0.457 137 G N 1.179 109.915 108.800 -0.106 0.000 2.511 137 G HA2 0.055 4.015 3.960 0.000 0.000 0.217 137 G HA3 0.055 4.015 3.960 0.000 0.000 0.217 137 G C 1.513 176.399 174.900 -0.024 0.000 1.133 137 G CA 0.201 45.281 45.100 -0.033 0.000 0.792 137 G HN 0.539 nan 8.290 nan 0.000 0.539 138 K N -0.314 120.063 120.400 -0.037 0.000 2.166 138 K HA 0.249 4.570 4.320 0.000 0.000 0.201 138 K C 2.096 178.636 176.600 -0.100 0.000 1.052 138 K CA 0.277 56.540 56.287 -0.039 0.000 0.969 138 K CB -0.006 32.490 32.500 -0.007 0.000 0.761 138 K HN 0.255 nan 8.250 nan 0.000 0.459 139 L N -0.227 120.872 121.223 -0.207 0.000 2.477 139 L HA 0.109 4.450 4.340 0.000 0.000 0.220 139 L C 0.119 176.526 176.870 -0.772 0.000 1.106 139 L CA 0.176 54.704 54.840 -0.519 0.000 0.851 139 L CB 0.073 41.687 42.059 -0.742 0.000 0.994 139 L HN 0.023 nan 8.230 nan 0.000 0.462 140 Y N -1.503 118.813 120.300 0.026 0.000 2.633 140 Y HA 0.332 4.882 4.550 0.000 0.000 0.339 140 Y C -0.032 175.889 175.900 0.035 0.000 1.045 140 Y CA -1.732 56.396 58.100 0.046 0.000 1.098 140 Y CB 0.785 39.299 38.460 0.090 0.000 1.296 140 Y HN -0.236 nan 8.280 nan 0.000 0.494 141 N N 1.579 120.412 118.700 0.221 0.000 2.437 141 N HA 0.280 5.020 4.740 0.000 0.000 0.243 141 N C -1.509 174.063 175.510 0.104 0.000 1.041 141 N CA -0.049 53.072 53.050 0.118 0.000 0.940 141 N CB 0.123 38.667 38.487 0.095 0.000 1.133 141 N HN 0.426 nan 8.380 nan 0.000 0.506 142 I N 3.654 124.264 120.570 0.067 0.000 2.353 142 I HA 0.301 4.471 4.170 0.000 0.000 0.293 142 I C -0.204 175.894 176.117 -0.033 0.000 0.992 142 I CA -0.891 60.433 61.300 0.039 0.000 1.268 142 I CB 1.322 39.346 38.000 0.041 0.000 1.387 142 I HN 0.164 nan 8.210 nan 0.000 0.478 143 V N 8.452 128.329 119.914 -0.061 0.000 2.378 143 V HA 0.390 4.510 4.120 0.000 0.000 0.288 143 V C -2.062 173.992 176.094 -0.067 0.000 1.016 143 V CA -1.371 60.843 62.300 -0.144 0.000 0.840 143 V CB 1.892 33.535 31.823 -0.301 0.000 0.994 143 V HN 0.624 nan 8.190 nan 0.000 0.431 144 P HA 0.497 nan 4.420 nan 0.000 0.280 144 P C -1.822 175.463 177.300 -0.025 0.000 1.272 144 P CA -0.417 62.620 63.100 -0.106 0.000 0.819 144 P CB 1.482 33.101 31.700 -0.135 0.000 1.122 145 Y N -2.455 117.774 120.300 -0.119 0.000 2.513 145 Y HA 0.749 5.300 4.550 0.000 0.000 0.340 145 Y C -0.369 175.412 175.900 -0.198 0.000 1.055 145 Y CA -0.969 57.048 58.100 -0.139 0.000 1.020 145 Y CB 0.742 39.141 38.460 -0.102 0.000 1.301 145 Y HN 0.614 nan 8.280 nan 0.000 0.453 146 G N 2.627 111.417 108.800 -0.016 0.000 3.234 146 G HA2 0.676 4.637 3.960 0.000 0.000 0.159 146 G HA3 0.676 4.637 3.960 0.000 0.000 0.159 146 G C -0.831 174.175 174.900 0.176 0.000 1.175 146 G CA -0.675 44.372 45.100 -0.089 0.000 0.900 146 G HN 1.099 nan 8.290 nan 0.000 0.621 147 I N -2.082 118.719 120.570 0.383 0.000 2.957 147 I HA 0.527 4.697 4.170 0.000 0.000 0.310 147 I C -0.901 175.292 176.117 0.127 0.000 1.063 147 I CA -0.980 60.404 61.300 0.140 0.000 1.033 147 I CB 2.106 40.141 38.000 0.059 0.000 1.230 147 I HN 0.212 nan 8.210 nan 0.000 0.447 148 D N 1.942 122.393 120.400 0.084 0.000 2.278 148 D HA 0.091 4.731 4.640 0.000 0.000 0.240 148 D C 0.972 177.316 176.300 0.074 0.000 1.347 148 D CA 0.421 54.470 54.000 0.081 0.000 0.945 148 D CB 0.751 41.609 40.800 0.097 0.000 1.175 148 D HN 0.751 nan 8.370 nan 0.000 0.519 149 A N -0.528 122.330 122.820 0.062 0.000 2.218 149 A HA -0.038 4.282 4.320 0.000 0.000 0.209 149 A C 1.723 179.340 177.584 0.056 0.000 1.168 149 A CA 1.155 53.219 52.037 0.045 0.000 0.804 149 A CB -0.381 18.641 19.000 0.036 0.000 0.834 149 A HN 0.580 nan 8.150 nan 0.000 0.482 150 T N -4.936 109.675 114.554 0.095 0.000 3.067 150 T HA 0.374 4.724 4.350 0.000 0.000 0.257 150 T C 1.421 176.268 174.700 0.243 0.000 1.105 150 T CA 1.204 63.395 62.100 0.152 0.000 1.104 150 T CB 0.078 69.040 68.868 0.155 0.000 0.925 150 T HN 1.534 nan 8.240 nan 0.000 0.498 151 G N 0.814 109.700 108.800 0.142 0.000 2.157 151 G HA2 -0.154 3.806 3.960 0.000 0.000 0.239 151 G HA3 -0.154 3.806 3.960 0.000 0.000 0.239 151 G C -0.240 174.567 174.900 -0.154 0.000 0.982 151 G CA 0.033 45.119 45.100 -0.023 0.000 0.650 151 G HN 0.790 nan 8.290 nan 0.000 0.527 152 H N -0.796 118.343 119.070 0.114 0.000 2.771 152 H HA 0.693 5.249 4.556 0.000 0.000 0.367 152 H C 0.700 176.016 175.328 -0.020 0.000 1.172 152 H CA -0.931 55.210 56.048 0.156 0.000 1.186 152 H CB 0.956 30.800 29.762 0.137 0.000 1.790 152 H HN 0.202 nan 8.280 nan 0.000 0.556 153 I N 1.045 121.576 120.570 -0.066 0.000 2.556 153 I HA -0.013 4.157 4.170 0.000 0.000 0.284 153 I C 0.115 176.001 176.117 -0.386 0.000 1.114 153 I CA 0.253 61.344 61.300 -0.347 0.000 1.418 153 I CB 0.249 37.843 38.000 -0.677 0.000 1.394 153 I HN 0.555 nan 8.210 nan 0.000 0.552 154 D N 5.617 125.839 120.400 -0.298 0.000 2.456 154 D HA 0.150 4.790 4.640 0.000 0.000 0.219 154 D C 0.519 176.672 176.300 -0.245 0.000 1.126 154 D CA -0.260 53.636 54.000 -0.174 0.000 0.890 154 D CB 0.375 41.137 40.800 -0.062 0.000 1.025 154 D HN 0.321 nan 8.370 nan 0.000 0.511 155 Y N 2.349 122.606 120.300 -0.073 0.000 2.483 155 Y HA -0.093 4.457 4.550 0.000 0.000 0.291 155 Y C 2.291 178.151 175.900 -0.067 0.000 1.143 155 Y CA 0.897 58.942 58.100 -0.091 0.000 1.289 155 Y CB -0.198 38.215 38.460 -0.078 0.000 0.983 155 Y HN 0.538 nan 8.280 nan 0.000 0.556 156 A N -0.095 122.765 122.820 0.067 0.000 1.897 156 A HA -0.183 4.137 4.320 0.000 0.000 0.215 156 A C 1.833 179.420 177.584 0.004 0.000 1.181 156 A CA 1.805 53.864 52.037 0.035 0.000 0.620 156 A CB -0.673 18.344 19.000 0.029 0.000 0.821 156 A HN 0.412 nan 8.150 nan 0.000 0.443 157 D N -0.805 119.583 120.400 -0.021 0.000 2.149 157 D HA -0.104 4.536 4.640 0.000 0.000 0.201 157 D C 1.757 178.033 176.300 -0.040 0.000 0.972 157 D CA 0.918 54.904 54.000 -0.024 0.000 0.835 157 D CB -0.121 40.664 40.800 -0.026 0.000 0.966 157 D HN 0.221 nan 8.370 nan 0.000 0.476 158 L N 0.950 122.111 121.223 -0.103 0.000 2.042 158 L HA -0.109 4.231 4.340 0.000 0.000 0.210 158 L C 2.086 178.924 176.870 -0.054 0.000 1.076 158 L CA 1.887 56.635 54.840 -0.153 0.000 0.749 158 L CB -0.659 41.215 42.059 -0.308 0.000 0.893 158 L HN 0.099 nan 8.230 nan 0.000 0.432 159 E N -0.663 119.526 120.200 -0.018 0.000 2.077 159 E HA -0.258 4.092 4.350 0.000 0.000 0.193 159 E C 2.146 178.754 176.600 0.013 0.000 0.989 159 E CA 1.312 57.718 56.400 0.010 0.000 0.800 159 E CB -0.006 29.707 29.700 0.021 0.000 0.746 159 E HN 0.504 nan 8.360 nan 0.000 0.452 160 K N 0.096 120.502 120.400 0.010 0.000 2.057 160 K HA -0.184 4.136 4.320 0.000 0.000 0.207 160 K C 2.364 178.979 176.600 0.026 0.000 1.049 160 K CA 1.487 57.781 56.287 0.011 0.000 0.931 160 K CB -0.105 32.399 32.500 0.008 0.000 0.714 160 K HN 0.217 nan 8.250 nan 0.000 0.440 161 Q N 0.055 119.890 119.800 0.058 0.000 2.084 161 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 161 Q C 2.171 178.271 176.000 0.166 0.000 0.978 161 Q CA 1.432 57.328 55.803 0.155 0.000 0.844 161 Q CB -0.145 28.686 28.738 0.156 0.000 0.898 161 Q HN 0.336 nan 8.270 nan 0.000 0.426 162 A N 1.451 124.325 122.820 0.091 0.000 1.877 162 A HA -0.214 4.106 4.320 0.000 0.000 0.216 162 A C 1.910 179.529 177.584 0.059 0.000 1.186 162 A CA 1.522 53.608 52.037 0.081 0.000 0.620 162 A CB -0.294 18.736 19.000 0.049 0.000 0.822 162 A HN 0.173 nan 8.150 nan 0.000 0.443 163 K N -0.747 119.670 120.400 0.029 0.000 2.097 163 K HA -0.148 4.172 4.320 0.000 0.000 0.205 163 K C 2.108 178.695 176.600 -0.022 0.000 1.050 163 K CA 1.477 57.767 56.287 0.005 0.000 0.938 163 K CB -0.073 32.425 32.500 -0.003 0.000 0.718 163 K HN 0.712 nan 8.250 nan 0.000 0.442 164 E N 0.035 120.201 120.200 -0.056 0.000 2.112 164 E HA -0.137 4.214 4.350 0.000 0.000 0.190 164 E C 1.508 177.953 176.600 -0.258 0.000 0.979 164 E CA 0.798 57.093 56.400 -0.176 0.000 0.814 164 E CB 0.262 29.802 29.700 -0.267 0.000 0.762 164 E HN 0.379 nan 8.360 nan 0.000 0.460 165 H N -0.142 118.940 119.070 0.020 0.000 2.592 165 H HA 0.113 4.669 4.556 0.000 0.000 0.265 165 H C 0.350 175.693 175.328 0.025 0.000 0.955 165 H CA 0.319 56.383 56.048 0.026 0.000 1.175 165 H CB 0.596 30.380 29.762 0.035 0.000 1.433 165 H HN -0.040 nan 8.280 nan 0.000 0.537 166 K N 1.906 122.370 120.400 0.107 0.000 3.730 166 K HA -0.108 4.213 4.320 0.000 0.000 0.276 166 K C -2.666 173.980 176.600 0.078 0.000 0.904 166 K CA -0.090 56.236 56.287 0.066 0.000 0.741 166 K CB -0.958 31.564 32.500 0.036 0.000 1.542 166 K HN 0.383 nan 8.250 nan 0.000 0.446 167 P HA 0.092 nan 4.420 nan 0.000 0.275 167 P C 0.565 177.894 177.300 0.049 0.000 1.228 167 P CA 0.251 63.399 63.100 0.080 0.000 0.786 167 P CB 0.765 32.520 31.700 0.091 0.000 0.927 168 K N 2.050 122.480 120.400 0.050 0.000 2.366 168 K HA 0.104 4.424 4.320 0.000 0.000 0.198 168 K C 1.202 177.837 176.600 0.059 0.000 1.044 168 K CA 0.998 57.304 56.287 0.031 0.000 0.973 168 K CB -0.099 32.433 32.500 0.055 0.000 0.767 168 K HN 0.711 nan 8.250 nan 0.000 0.475 169 M N -0.294 119.352 119.600 0.077 0.000 2.413 169 M HA 0.557 5.037 4.480 0.000 0.000 0.287 169 M C -2.114 174.248 176.300 0.104 0.000 1.186 169 M CA -0.777 54.589 55.300 0.109 0.000 0.927 169 M CB 2.000 34.643 32.600 0.072 0.000 1.715 169 M HN 0.041 nan 8.290 nan 0.000 0.478 170 I N 5.010 125.658 120.570 0.131 0.000 2.406 170 I HA 0.446 4.616 4.170 0.000 0.000 0.290 170 I C -0.868 175.325 176.117 0.127 0.000 0.999 170 I CA -0.760 60.622 61.300 0.137 0.000 1.124 170 I CB 2.019 40.098 38.000 0.132 0.000 1.289 170 I HN 0.641 nan 8.210 nan 0.000 0.441 171 I N 5.135 125.760 120.570 0.092 0.000 2.336 171 I HA 0.463 4.633 4.170 0.000 0.000 0.292 171 I C 0.563 176.668 176.117 -0.019 0.000 0.991 171 I CA -0.326 60.916 61.300 -0.097 0.000 1.227 171 I CB 1.577 39.419 38.000 -0.263 0.000 1.366 171 I HN 0.607 nan 8.210 nan 0.000 0.466 172 G N 3.557 112.308 108.800 -0.081 0.000 2.461 172 G HA2 0.772 4.732 3.960 0.000 0.000 0.323 172 G HA3 0.772 4.732 3.960 0.000 0.000 0.323 172 G C -0.416 174.509 174.900 0.042 0.000 1.229 172 G CA -0.619 44.596 45.100 0.192 0.000 0.941 172 G HN 0.989 nan 8.290 nan 0.000 0.477 173 G N -0.037 108.915 108.800 0.253 0.000 2.361 173 G HA2 0.600 4.560 3.960 0.000 0.000 0.305 173 G HA3 0.600 4.560 3.960 0.000 0.000 0.305 173 G C -1.080 173.985 174.900 0.276 0.000 1.367 173 G CA -0.134 45.018 45.100 0.087 0.000 0.951 173 G HN 1.866 nan 8.290 nan 0.000 0.615 174 F N -2.887 117.245 119.950 0.304 0.000 2.807 174 F HA 0.824 5.351 4.527 0.000 0.000 0.316 174 F C 0.371 176.233 175.800 0.103 0.000 1.162 174 F CA -0.403 57.739 58.000 0.236 0.000 0.910 174 F CB 0.984 40.112 39.000 0.213 0.000 1.314 174 F HN 0.467 nan 8.300 nan 0.000 0.454 175 S N -0.426 115.423 115.700 0.248 0.000 2.554 175 S HA 0.562 5.032 4.470 0.000 0.000 0.227 175 S C 0.618 175.101 174.600 -0.195 0.000 1.050 175 S CA 0.471 58.627 58.200 -0.074 0.000 0.927 175 S CB 0.942 64.220 63.200 0.131 0.000 0.859 175 S HN 1.009 nan 8.310 nan 0.000 0.494 176 A N 0.748 123.606 122.820 0.063 0.000 2.676 176 A HA 0.509 4.829 4.320 0.000 0.000 0.258 176 A C -0.783 176.800 177.584 -0.001 0.000 0.898 176 A CA -0.259 51.763 52.037 -0.025 0.000 1.087 176 A CB 0.080 19.062 19.000 -0.029 0.000 1.214 176 A HN 0.331 nan 8.150 nan 0.000 0.474 177 Y N 1.083 121.244 120.300 -0.231 0.000 2.352 177 Y HA 0.473 5.024 4.550 0.000 0.000 0.339 177 Y C 1.068 176.618 175.900 -0.583 0.000 0.992 177 Y CA -0.657 57.144 58.100 -0.498 0.000 1.100 177 Y CB 2.034 40.036 38.460 -0.763 0.000 1.192 177 Y HN 0.217 nan 8.280 nan 0.000 0.458 178 S N 2.209 117.389 115.700 -0.867 0.000 2.556 178 S HA 0.337 4.807 4.470 0.000 0.000 0.216 178 S C 0.796 174.948 174.600 -0.746 0.000 0.970 178 S CA 0.125 57.939 58.200 -0.643 0.000 0.912 178 S CB -0.281 62.706 63.200 -0.355 0.000 0.790 178 S HN 0.832 nan 8.310 nan 0.000 0.504 179 G N 0.846 108.750 108.800 -1.493 0.000 2.510 179 G HA2 0.551 4.512 3.960 0.000 0.000 0.280 179 G HA3 0.551 4.512 3.960 0.000 0.000 0.280 179 G C -0.946 173.791 174.900 -0.273 0.000 1.386 179 G CA -0.595 44.014 45.100 -0.818 0.000 1.047 179 G HN 0.277 nan 8.290 nan 0.000 0.527 180 V N -0.093 119.783 119.914 -0.064 0.000 2.398 180 V HA 0.373 4.494 4.120 0.000 0.000 0.286 180 V C -0.031 176.029 176.094 -0.056 0.000 1.026 180 V CA -0.553 61.659 62.300 -0.146 0.000 0.868 180 V CB 1.462 33.102 31.823 -0.305 0.000 0.982 180 V HN 0.424 nan 8.190 nan 0.000 0.443 181 V N 3.444 123.231 119.914 -0.212 0.000 2.481 181 V HA 0.291 4.411 4.120 0.000 0.000 0.286 181 V C 0.245 175.904 176.094 -0.725 0.000 1.042 181 V CA -0.559 61.522 62.300 -0.365 0.000 0.928 181 V CB 1.746 33.207 31.823 -0.603 0.000 0.986 181 V HN 0.857 nan 8.190 nan 0.000 0.462 182 D N 3.540 123.715 120.400 -0.374 0.000 2.470 182 D HA 0.097 4.737 4.640 0.000 0.000 0.226 182 D C 0.743 176.897 176.300 -0.244 0.000 1.196 182 D CA -0.102 53.629 54.000 -0.448 0.000 0.979 182 D CB 0.331 40.743 40.800 -0.648 0.000 1.059 182 D HN 0.597 nan 8.370 nan 0.000 0.515 183 W N 2.852 124.097 121.300 -0.092 0.000 2.335 183 W HA -0.220 4.440 4.660 0.000 0.000 0.311 183 W C 2.445 178.844 176.519 -0.199 0.000 1.213 183 W CA 0.523 57.819 57.345 -0.081 0.000 1.274 183 W CB -0.240 29.194 29.460 -0.044 0.000 1.148 183 W HN 0.472 nan 8.180 nan 0.000 0.498 184 A N 0.711 123.371 122.820 -0.266 0.000 1.940 184 A HA -0.265 4.056 4.320 0.000 0.000 0.219 184 A C 1.874 179.421 177.584 -0.061 0.000 1.176 184 A CA 2.216 54.111 52.037 -0.238 0.000 0.631 184 A CB -0.728 18.081 19.000 -0.319 0.000 0.814 184 A HN 0.181 nan 8.150 nan 0.000 0.446 185 K N -0.373 119.951 120.400 -0.127 0.000 2.097 185 K HA 0.053 4.374 4.320 0.000 0.000 0.205 185 K C 1.865 178.469 176.600 0.005 0.000 1.050 185 K CA 1.650 57.860 56.287 -0.128 0.000 0.938 185 K CB -0.390 31.885 32.500 -0.375 0.000 0.718 185 K HN 0.517 nan 8.250 nan 0.000 0.442 186 M N -0.325 119.330 119.600 0.091 0.000 2.254 186 M HA -0.058 4.422 4.480 0.000 0.000 0.265 186 M C 2.061 178.450 176.300 0.149 0.000 1.066 186 M CA 1.200 56.600 55.300 0.167 0.000 1.123 186 M CB -0.085 32.670 32.600 0.259 0.000 1.388 186 M HN -0.010 nan 8.290 nan 0.000 0.425 187 R N 1.084 121.675 120.500 0.150 0.000 2.092 187 R HA -0.080 4.260 4.340 0.000 0.000 0.231 187 R C 1.605 177.969 176.300 0.106 0.000 1.119 187 R CA 1.662 57.849 56.100 0.144 0.000 0.970 187 R CB -0.477 29.913 30.300 0.151 0.000 0.864 187 R HN 0.395 nan 8.270 nan 0.000 0.440 188 E N -0.039 120.206 120.200 0.075 0.000 2.038 188 E HA -0.196 4.154 4.350 0.000 0.000 0.195 188 E C 2.011 178.644 176.600 0.054 0.000 1.000 188 E CA 1.856 58.287 56.400 0.051 0.000 0.803 188 E CB -0.245 29.469 29.700 0.023 0.000 0.750 188 E HN 0.347 nan 8.360 nan 0.000 0.448 189 I N 1.037 121.643 120.570 0.059 0.000 2.208 189 I HA -0.312 3.858 4.170 0.000 0.000 0.245 189 I C 2.577 178.731 176.117 0.061 0.000 1.097 189 I CA 1.036 62.369 61.300 0.055 0.000 1.363 189 I CB -0.411 37.625 38.000 0.059 0.000 1.051 189 I HN 0.107 nan 8.210 nan 0.000 0.413 190 A N 0.637 123.511 122.820 0.089 0.000 1.858 190 A HA -0.242 4.078 4.320 0.000 0.000 0.216 190 A C 1.966 179.592 177.584 0.071 0.000 1.190 190 A CA 2.089 54.185 52.037 0.098 0.000 0.617 190 A CB -0.655 18.450 19.000 0.176 0.000 0.827 190 A HN 0.329 nan 8.150 nan 0.000 0.443 191 D N 0.200 120.652 120.400 0.085 0.000 2.182 191 D HA -0.142 4.498 4.640 0.000 0.000 0.201 191 D C 2.394 178.710 176.300 0.027 0.000 0.986 191 D CA 1.749 55.785 54.000 0.059 0.000 0.847 191 D CB -0.351 40.485 40.800 0.060 0.000 0.942 191 D HN 0.595 nan 8.370 nan 0.000 0.467 192 S N 0.299 116.015 115.700 0.026 0.000 2.447 192 S HA -0.123 4.347 4.470 0.000 0.000 0.233 192 S C 1.851 176.454 174.600 0.004 0.000 1.006 192 S CA 0.700 58.908 58.200 0.014 0.000 0.957 192 S CB -0.533 62.677 63.200 0.016 0.000 0.773 192 S HN 0.559 nan 8.310 nan 0.000 0.507 193 I N -3.505 117.066 120.570 0.002 0.000 4.050 193 I HA 0.606 4.776 4.170 0.000 0.000 0.327 193 I C 1.018 177.113 176.117 -0.036 0.000 1.473 193 I CA -0.182 61.112 61.300 -0.009 0.000 1.124 193 I CB -0.123 37.879 38.000 0.003 0.000 1.129 193 I HN 0.237 nan 8.210 nan 0.000 0.428 194 G N 2.072 110.844 108.800 -0.046 0.000 2.273 194 G HA2 -0.186 3.774 3.960 0.000 0.000 0.280 194 G HA3 -0.186 3.774 3.960 0.000 0.000 0.280 194 G C 0.284 175.066 174.900 -0.197 0.000 1.047 194 G CA 0.300 45.337 45.100 -0.105 0.000 0.869 194 G HN 0.946 nan 8.290 nan 0.000 0.502 195 A N -0.944 121.790 122.820 -0.144 0.000 2.256 195 A HA 0.840 5.161 4.320 0.000 0.000 0.318 195 A C -0.239 177.180 177.584 -0.274 0.000 1.103 195 A CA -0.709 51.218 52.037 -0.183 0.000 0.860 195 A CB 0.796 19.777 19.000 -0.031 0.000 1.182 195 A HN 0.553 nan 8.150 nan 0.000 0.501 196 Y N -0.556 119.637 120.300 -0.178 0.000 2.308 196 Y HA 0.449 4.999 4.550 0.000 0.000 0.329 196 Y C 0.046 175.954 175.900 0.013 0.000 1.111 196 Y CA -0.366 57.521 58.100 -0.355 0.000 1.179 196 Y CB 1.471 39.749 38.460 -0.303 0.000 1.201 196 Y HN 0.476 nan 8.280 nan 0.000 0.483 197 L N 5.963 127.507 121.223 0.534 0.000 2.264 197 L HA 0.418 4.758 4.340 0.000 0.000 0.287 197 L C -1.481 175.610 176.870 0.369 0.000 1.039 197 L CA -0.534 54.548 54.840 0.404 0.000 0.829 197 L CB -0.205 42.062 42.059 0.345 0.000 1.211 197 L HN 0.424 nan 8.230 nan 0.000 0.427 198 F N 6.564 126.551 119.950 0.062 0.000 2.388 198 F HA 0.633 5.160 4.527 0.000 0.000 0.358 198 F C -1.062 174.689 175.800 -0.082 0.000 1.122 198 F CA -1.092 56.878 58.000 -0.051 0.000 1.056 198 F CB 1.174 40.077 39.000 -0.161 0.000 1.155 198 F HN 0.151 nan 8.300 nan 0.000 0.461 199 V N 6.001 125.763 119.914 -0.254 0.000 2.417 199 V HA 0.249 4.369 4.120 0.000 0.000 0.291 199 V C -0.823 174.934 176.094 -0.562 0.000 1.024 199 V CA -0.726 61.260 62.300 -0.523 0.000 0.861 199 V CB 1.566 33.042 31.823 -0.578 0.000 0.985 199 V HN 0.652 nan 8.190 nan 0.000 0.436 200 D N 5.676 125.704 120.400 -0.619 0.000 2.473 200 D HA 0.310 4.951 4.640 0.000 0.000 0.226 200 D C 0.543 176.684 176.300 -0.266 0.000 1.089 200 D CA -0.508 53.284 54.000 -0.346 0.000 0.883 200 D CB 1.296 41.966 40.800 -0.216 0.000 1.029 200 D HN 0.595 nan 8.370 nan 0.000 0.517 201 M N 1.850 121.297 119.600 -0.255 0.000 2.637 201 M HA 0.440 4.920 4.480 0.000 0.000 0.286 201 M C 1.245 177.419 176.300 -0.208 0.000 1.246 201 M CA -0.554 54.600 55.300 -0.243 0.000 0.978 201 M CB 0.906 33.372 32.600 -0.223 0.000 1.417 201 M HN 0.129 nan 8.290 nan 0.000 0.487 202 A N 0.917 123.625 122.820 -0.187 0.000 1.896 202 A HA -0.252 4.068 4.320 0.000 0.000 0.220 202 A C 1.805 179.253 177.584 -0.227 0.000 1.206 202 A CA 2.486 54.405 52.037 -0.197 0.000 0.647 202 A CB -1.262 17.619 19.000 -0.199 0.000 0.828 202 A HN 0.751 nan 8.150 nan 0.000 0.455 203 H N -1.147 117.778 119.070 -0.241 0.000 2.423 203 H HA -0.012 4.544 4.556 0.000 0.000 0.297 203 H C 1.798 176.941 175.328 -0.309 0.000 1.075 203 H CA 1.965 57.901 56.048 -0.187 0.000 1.342 203 H CB 0.083 29.864 29.762 0.031 0.000 1.395 203 H HN 0.436 nan 8.280 nan 0.000 0.530 204 V N -2.727 117.089 119.914 -0.164 0.000 3.483 204 V HA 0.443 4.563 4.120 0.000 0.000 0.301 204 V C 1.968 178.014 176.094 -0.081 0.000 1.389 204 V CA 0.496 62.664 62.300 -0.219 0.000 1.101 204 V CB -0.048 31.495 31.823 -0.467 0.000 0.971 204 V HN 0.363 nan 8.190 nan 0.000 0.434 205 A N 1.991 124.781 122.820 -0.049 0.000 1.917 205 A HA -0.017 4.303 4.320 0.000 0.000 0.219 205 A C 2.298 180.049 177.584 0.278 0.000 1.182 205 A CA 2.289 54.396 52.037 0.116 0.000 0.633 205 A CB -1.270 17.757 19.000 0.045 0.000 0.819 205 A HN 0.736 nan 8.150 nan 0.000 0.448 206 G N -0.188 108.707 108.800 0.159 0.000 2.421 206 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 206 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 206 G C 1.533 176.527 174.900 0.157 0.000 1.171 206 G CA 0.999 46.249 45.100 0.250 0.000 0.775 206 G HN 0.438 nan 8.290 nan 0.000 0.543 207 L N 0.355 121.604 121.223 0.043 0.000 2.079 207 L HA -0.107 4.233 4.340 0.000 0.000 0.210 207 L C 2.984 179.970 176.870 0.193 0.000 1.081 207 L CA 0.599 55.481 54.840 0.069 0.000 0.752 207 L CB -0.682 41.425 42.059 0.080 0.000 0.896 207 L HN 0.100 nan 8.230 nan 0.000 0.433 208 V N 0.253 120.326 119.914 0.264 0.000 2.307 208 V HA -0.259 3.861 4.120 0.000 0.000 0.245 208 V C 2.844 179.099 176.094 0.269 0.000 1.045 208 V CA 1.706 64.213 62.300 0.346 0.000 1.024 208 V CB -0.899 31.184 31.823 0.434 0.000 0.651 208 V HN 0.468 nan 8.190 nan 0.000 0.449 209 A N 0.245 123.212 122.820 0.245 0.000 1.917 209 A HA -0.199 4.121 4.320 0.000 0.000 0.219 209 A C 2.305 179.965 177.584 0.128 0.000 1.182 209 A CA 2.348 54.404 52.037 0.032 0.000 0.633 209 A CB -0.772 18.273 19.000 0.075 0.000 0.819 209 A HN 0.625 nan 8.150 nan 0.000 0.448 210 A N -2.212 120.724 122.820 0.193 0.000 2.167 210 A HA 0.393 4.713 4.320 0.000 0.000 0.214 210 A C 1.860 179.504 177.584 0.100 0.000 1.151 210 A CA 1.296 53.415 52.037 0.136 0.000 0.735 210 A CB -0.893 18.118 19.000 0.018 0.000 0.802 210 A HN 2.026 nan 8.150 nan 0.000 0.467 211 G N -1.981 106.894 108.800 0.125 0.000 2.132 211 G HA2 -0.218 3.742 3.960 0.000 0.000 0.234 211 G HA3 -0.218 3.742 3.960 0.000 0.000 0.234 211 G C 0.616 175.590 174.900 0.122 0.000 0.989 211 G CA 0.342 45.516 45.100 0.124 0.000 0.676 211 G HN 0.717 nan 8.290 nan 0.000 0.522 212 V N -1.023 118.973 119.914 0.137 0.000 3.608 212 V HA 0.383 4.504 4.120 0.000 0.000 0.269 212 V C 0.491 176.716 176.094 0.218 0.000 1.245 212 V CA 1.228 63.605 62.300 0.130 0.000 1.138 212 V CB -0.221 31.651 31.823 0.081 0.000 0.841 212 V HN 0.518 nan 8.190 nan 0.000 0.451 213 Y N -0.040 120.336 120.300 0.127 0.000 2.513 213 Y HA 0.536 5.086 4.550 0.000 0.000 0.340 213 Y C -2.797 173.241 175.900 0.230 0.000 1.055 213 Y CA -2.902 55.300 58.100 0.170 0.000 1.020 213 Y CB 2.160 40.749 38.460 0.214 0.000 1.301 213 Y HN -0.029 nan 8.280 nan 0.000 0.453 214 P HA -0.053 nan 4.420 nan 0.000 0.260 214 P C -0.924 176.779 177.300 0.671 0.000 1.172 214 P CA 0.486 63.758 63.100 0.287 0.000 0.760 214 P CB 0.343 32.053 31.700 0.016 0.000 0.773 215 N N 5.337 124.332 118.700 0.492 0.000 2.470 215 N HA 0.080 4.820 4.740 0.000 0.000 0.268 215 N C -1.524 174.186 175.510 0.333 0.000 1.136 215 N CA -2.125 51.167 53.050 0.402 0.000 0.961 215 N CB 0.599 39.263 38.487 0.296 0.000 1.067 215 N HN 0.241 nan 8.380 nan 0.000 0.468 216 P HA -0.003 nan 4.420 nan 0.000 0.239 216 P C 1.265 178.452 177.300 -0.188 0.000 1.188 216 P CA 0.197 62.959 63.100 -0.562 0.000 0.794 216 P CB 0.578 31.348 31.700 -1.550 0.000 0.937 217 V N 3.079 122.936 119.914 -0.095 0.000 2.317 217 V HA -0.146 3.974 4.120 0.000 0.000 0.251 217 V C -0.058 175.994 176.094 -0.069 0.000 1.065 217 V CA 2.654 64.918 62.300 -0.060 0.000 1.049 217 V CB -2.617 29.214 31.823 0.013 0.000 0.651 217 V HN 0.270 nan 8.190 nan 0.000 0.450 218 P HA -0.048 nan 4.420 nan 0.000 0.245 218 P C 0.667 177.656 177.300 -0.518 0.000 1.212 218 P CA 1.276 64.202 63.100 -0.290 0.000 0.774 218 P CB -0.004 31.504 31.700 -0.320 0.000 0.999 219 H N -1.386 117.678 119.070 -0.011 0.000 3.205 219 H HA 0.383 4.939 4.556 0.000 0.000 0.252 219 H C 0.819 176.108 175.328 -0.065 0.000 1.015 219 H CA -0.073 55.973 56.048 -0.003 0.000 1.192 219 H CB 0.741 30.564 29.762 0.102 0.000 1.474 219 H HN 0.078 nan 8.280 nan 0.000 0.484 220 A N 0.620 123.441 122.820 0.003 0.000 2.295 220 A HA 0.341 4.661 4.320 0.000 0.000 0.318 220 A C 0.224 177.780 177.584 -0.046 0.000 1.134 220 A CA -0.433 51.600 52.037 -0.008 0.000 0.827 220 A CB 0.714 19.703 19.000 -0.018 0.000 1.136 220 A HN 0.258 nan 8.150 nan 0.000 0.493 221 H N 0.017 119.147 119.070 0.100 0.000 2.395 221 H HA 0.196 4.752 4.556 0.000 0.000 0.299 221 H C -0.037 175.321 175.328 0.049 0.000 1.070 221 H CA 1.795 57.901 56.048 0.095 0.000 1.356 221 H CB 0.052 29.917 29.762 0.171 0.000 1.401 221 H HN 0.272 nan 8.280 nan 0.000 0.524 222 V N 0.386 120.405 119.914 0.174 0.000 2.932 222 V HA 0.379 4.499 4.120 0.000 0.000 0.307 222 V C -0.895 175.297 176.094 0.164 0.000 1.147 222 V CA -0.986 61.370 62.300 0.095 0.000 0.951 222 V CB 2.869 34.663 31.823 -0.047 0.000 1.031 222 V HN -0.131 nan 8.190 nan 0.000 0.426 223 V N 2.348 122.318 119.914 0.093 0.000 2.735 223 V HA 0.853 4.973 4.120 0.000 0.000 0.310 223 V C -0.001 176.134 176.094 0.069 0.000 1.061 223 V CA -0.373 61.956 62.300 0.048 0.000 0.913 223 V CB 2.408 34.157 31.823 -0.123 0.000 1.005 223 V HN 1.097 nan 8.190 nan 0.000 0.428 224 T N -0.457 114.163 114.554 0.110 0.000 2.916 224 T HA 0.868 5.218 4.350 0.000 0.000 0.292 224 T C -0.543 174.130 174.700 -0.046 0.000 1.055 224 T CA -0.762 61.390 62.100 0.086 0.000 1.009 224 T CB 2.180 71.206 68.868 0.264 0.000 1.118 224 T HN 0.880 nan 8.240 nan 0.000 0.497 225 T N 0.473 114.990 114.554 -0.062 0.000 2.830 225 T HA 0.619 4.969 4.350 0.000 0.000 0.322 225 T C -0.599 174.060 174.700 -0.069 0.000 1.501 225 T CA -0.220 61.811 62.100 -0.115 0.000 1.036 225 T CB 1.403 70.144 68.868 -0.212 0.000 1.379 225 T HN 1.248 nan 8.240 nan 0.000 0.493 226 T N -0.242 114.247 114.554 -0.108 0.000 2.897 226 T HA 0.533 4.883 4.350 0.000 0.000 0.278 226 T C 1.267 175.934 174.700 -0.056 0.000 0.981 226 T CA 0.207 62.266 62.100 -0.070 0.000 0.973 226 T CB 1.053 69.748 68.868 -0.289 0.000 1.092 226 T HN 0.794 nan 8.240 nan 0.000 0.543 227 T N -2.490 112.108 114.554 0.073 0.000 3.044 227 T HA 0.087 4.437 4.350 0.000 0.000 0.260 227 T C 1.179 175.936 174.700 0.094 0.000 1.019 227 T CA -0.001 62.144 62.100 0.075 0.000 0.921 227 T CB -0.391 68.530 68.868 0.088 0.000 1.053 227 T HN 0.910 nan 8.240 nan 0.000 0.533 228 H N 0.076 119.134 119.070 -0.021 0.000 2.549 228 H HA 0.494 5.051 4.556 0.000 0.000 0.279 228 H C 0.725 176.022 175.328 -0.051 0.000 1.018 228 H CA -0.515 55.519 56.048 -0.024 0.000 1.175 228 H CB 0.278 30.024 29.762 -0.026 0.000 1.485 228 H HN 0.275 nan 8.280 nan 0.000 0.543 229 K N 0.924 121.139 120.400 -0.308 0.000 4.047 229 K HA 0.072 4.393 4.320 0.000 0.000 0.172 229 K C 1.895 178.405 176.600 -0.150 0.000 1.146 229 K CA 0.694 56.802 56.287 -0.298 0.000 1.760 229 K CB -0.170 32.038 32.500 -0.487 0.000 2.442 229 K HN 0.148 nan 8.250 nan 0.000 0.539 230 T N 0.471 114.906 114.554 -0.199 0.000 2.962 230 T HA -0.089 4.261 4.350 0.000 0.000 0.270 230 T C 1.775 176.547 174.700 0.120 0.000 1.088 230 T CA 0.718 62.757 62.100 -0.102 0.000 1.127 230 T CB -0.091 68.621 68.868 -0.260 0.000 0.883 230 T HN 0.062 nan 8.240 nan 0.000 0.493 231 L N 1.296 122.590 121.223 0.119 0.000 2.362 231 L HA 0.419 4.759 4.340 0.000 0.000 0.219 231 L C 1.943 178.959 176.870 0.243 0.000 1.134 231 L CA 0.654 55.641 54.840 0.245 0.000 0.807 231 L CB -1.385 40.761 42.059 0.146 0.000 0.927 231 L HN 0.604 nan 8.230 nan 0.000 0.447 232 A N -1.652 121.272 122.820 0.174 0.000 2.826 232 A HA -0.117 4.203 4.320 0.000 0.000 0.274 232 A C 1.101 178.753 177.584 0.113 0.000 1.443 232 A CA 0.819 52.947 52.037 0.152 0.000 0.833 232 A CB -2.415 16.713 19.000 0.214 0.000 1.023 232 A HN 0.574 nan 8.150 nan 0.000 0.600 233 G N -0.915 107.942 108.800 0.096 0.000 2.702 233 G HA2 0.740 4.700 3.960 0.000 0.000 0.254 233 G HA3 0.740 4.700 3.960 0.000 0.000 0.254 233 G C -2.269 172.687 174.900 0.092 0.000 1.380 233 G CA -0.731 44.413 45.100 0.075 0.000 1.042 233 G HN 0.400 nan 8.290 nan 0.000 0.557 234 P HA 0.195 nan 4.420 nan 0.000 0.274 234 P C -0.731 176.590 177.300 0.034 0.000 1.256 234 P CA -0.342 62.774 63.100 0.027 0.000 0.795 234 P CB 0.921 32.612 31.700 -0.015 0.000 1.038 235 R N 0.555 120.993 120.500 -0.104 0.000 2.296 235 R HA 0.582 4.922 4.340 0.000 0.000 0.323 235 R C 0.735 176.946 176.300 -0.148 0.000 1.067 235 R CA 0.057 55.932 56.100 -0.375 0.000 0.946 235 R CB -0.066 29.913 30.300 -0.534 0.000 0.991 235 R HN 0.736 nan 8.270 nan 0.000 0.448 236 G N 0.776 109.602 108.800 0.043 0.000 2.506 236 G HA2 0.482 4.442 3.960 0.000 0.000 0.292 236 G HA3 0.482 4.442 3.960 0.000 0.000 0.292 236 G C -1.249 173.731 174.900 0.133 0.000 1.425 236 G CA -0.570 44.571 45.100 0.068 0.000 0.788 236 G HN 0.617 nan 8.290 nan 0.000 0.490 237 G N -1.594 107.257 108.800 0.085 0.000 2.509 237 G HA2 0.806 4.766 3.960 0.000 0.000 0.328 237 G HA3 0.806 4.766 3.960 0.000 0.000 0.328 237 G C -1.664 173.258 174.900 0.038 0.000 1.194 237 G CA -0.681 44.465 45.100 0.077 0.000 0.967 237 G HN 1.340 nan 8.290 nan 0.000 0.488 238 L N -0.380 120.857 121.223 0.023 0.000 2.549 238 L HA 0.601 4.941 4.340 0.000 0.000 0.259 238 L C -1.257 175.607 176.870 -0.010 0.000 0.934 238 L CA -0.541 54.294 54.840 -0.008 0.000 0.865 238 L CB 1.948 43.988 42.059 -0.033 0.000 1.352 238 L HN 0.493 nan 8.230 nan 0.000 0.410 239 I N 5.272 125.839 120.570 -0.005 0.000 2.404 239 I HA 0.576 4.746 4.170 0.000 0.000 0.293 239 I C -0.856 175.266 176.117 0.008 0.000 0.992 239 I CA -0.590 60.730 61.300 0.034 0.000 1.149 239 I CB 1.706 39.776 38.000 0.115 0.000 1.315 239 I HN 0.422 nan 8.210 nan 0.000 0.446 240 L N 5.393 126.626 121.223 0.017 0.000 2.371 240 L HA 0.970 5.310 4.340 0.000 0.000 0.262 240 L C -0.525 176.395 176.870 0.083 0.000 1.006 240 L CA -0.643 54.203 54.840 0.010 0.000 0.818 240 L CB 2.161 44.153 42.059 -0.110 0.000 1.354 240 L HN 0.738 nan 8.230 nan 0.000 0.415 241 A N 2.068 124.955 122.820 0.112 0.000 2.608 241 A HA 0.764 5.085 4.320 0.000 0.000 0.292 241 A C -1.700 175.956 177.584 0.120 0.000 1.066 241 A CA -0.632 51.470 52.037 0.107 0.000 0.676 241 A CB 2.305 21.369 19.000 0.106 0.000 1.277 241 A HN 0.618 nan 8.150 nan 0.000 0.413 242 K N 0.133 120.619 120.400 0.143 0.000 2.525 242 K HA 0.536 4.856 4.320 0.000 0.000 0.254 242 K C 0.557 177.238 176.600 0.134 0.000 0.934 242 K CA 0.236 56.606 56.287 0.139 0.000 0.802 242 K CB 1.626 34.162 32.500 0.060 0.000 1.295 242 K HN 2.371 nan 8.250 nan 0.000 0.433 243 G N 1.790 110.677 108.800 0.146 0.000 2.155 243 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 243 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 243 G C 0.319 175.233 174.900 0.023 0.000 0.983 243 G CA 0.211 45.352 45.100 0.068 0.000 0.676 243 G HN 0.886 nan 8.290 nan 0.000 0.528 244 G N -0.275 108.547 108.800 0.037 0.000 2.580 244 G HA2 0.700 4.660 3.960 0.000 0.000 0.278 244 G HA3 0.700 4.660 3.960 0.000 0.000 0.278 244 G C 0.578 175.148 174.900 -0.550 0.000 1.212 244 G CA 0.780 45.728 45.100 -0.254 0.000 0.939 244 G HN 1.525 nan 8.290 nan 0.000 0.513 245 S N -1.110 114.261 115.700 -0.548 0.000 2.693 245 S HA 0.317 4.787 4.470 0.000 0.000 0.276 245 S C 0.974 175.214 174.600 -0.599 0.000 1.192 245 S CA -0.424 57.516 58.200 -0.434 0.000 0.994 245 S CB 1.789 64.851 63.200 -0.230 0.000 1.012 245 S HN 0.604 nan 8.310 nan 0.000 0.550 246 E N 0.873 120.886 120.200 -0.311 0.000 2.070 246 E HA -0.180 4.170 4.350 0.000 0.000 0.197 246 E C 1.888 178.384 176.600 -0.174 0.000 1.004 246 E CA 1.449 57.738 56.400 -0.185 0.000 0.805 246 E CB -0.273 29.380 29.700 -0.078 0.000 0.744 246 E HN 0.665 nan 8.360 nan 0.000 0.451 247 E N 0.817 120.922 120.200 -0.158 0.000 2.049 247 E HA -0.203 4.147 4.350 0.000 0.000 0.198 247 E C 2.267 178.782 176.600 -0.142 0.000 1.007 247 E CA 0.636 56.966 56.400 -0.116 0.000 0.809 247 E CB -0.591 29.054 29.700 -0.091 0.000 0.749 247 E HN 0.150 nan 8.360 nan 0.000 0.450 248 L N 0.659 121.750 121.223 -0.219 0.000 2.081 248 L HA -0.212 4.128 4.340 0.000 0.000 0.212 248 L C 2.210 178.985 176.870 -0.159 0.000 1.080 248 L CA 1.713 56.426 54.840 -0.212 0.000 0.754 248 L CB -0.686 41.218 42.059 -0.258 0.000 0.893 248 L HN 0.086 nan 8.230 nan 0.000 0.433 249 Y N 0.230 120.343 120.300 -0.311 0.000 2.395 249 Y HA -0.008 4.542 4.550 0.000 0.000 0.293 249 Y C 2.697 178.447 175.900 -0.251 0.000 1.123 249 Y CA 1.144 58.948 58.100 -0.494 0.000 1.227 249 Y CB -1.524 36.682 38.460 -0.423 0.000 1.012 249 Y HN 0.312 nan 8.280 nan 0.000 0.552 250 K N 1.116 121.515 120.400 -0.001 0.000 2.025 250 K HA -0.135 4.185 4.320 0.000 0.000 0.207 250 K C 1.999 178.587 176.600 -0.020 0.000 1.049 250 K CA 1.599 57.883 56.287 -0.005 0.000 0.933 250 K CB -0.765 31.729 32.500 -0.010 0.000 0.714 250 K HN 0.354 nan 8.250 nan 0.000 0.438 251 K N 0.108 120.479 120.400 -0.048 0.000 2.032 251 K HA 0.000 4.321 4.320 0.000 0.000 0.209 251 K C 2.276 178.847 176.600 -0.047 0.000 1.048 251 K CA 1.525 57.780 56.287 -0.053 0.000 0.927 251 K CB -0.396 32.052 32.500 -0.086 0.000 0.712 251 K HN 0.287 nan 8.250 nan 0.000 0.441 252 L N 1.210 122.388 121.223 -0.075 0.000 2.083 252 L HA -0.215 4.125 4.340 0.000 0.000 0.209 252 L C 2.011 178.923 176.870 0.070 0.000 1.083 252 L CA 0.969 55.782 54.840 -0.045 0.000 0.752 252 L CB -0.462 41.514 42.059 -0.139 0.000 0.899 252 L HN 0.247 nan 8.230 nan 0.000 0.433 253 N N -0.623 118.118 118.700 0.067 0.000 2.188 253 N HA -0.119 4.621 4.740 0.000 0.000 0.184 253 N C 2.013 177.651 175.510 0.214 0.000 1.018 253 N CA 1.304 54.403 53.050 0.081 0.000 0.858 253 N CB -0.093 38.248 38.487 -0.245 0.000 0.989 253 N HN 0.170 nan 8.380 nan 0.000 0.426 254 S N 0.687 116.458 115.700 0.118 0.000 2.387 254 S HA 0.039 4.509 4.470 0.000 0.000 0.226 254 S C 2.074 176.720 174.600 0.077 0.000 1.026 254 S CA 0.817 59.075 58.200 0.098 0.000 0.972 254 S CB -0.130 63.090 63.200 0.034 0.000 0.814 254 S HN 0.462 nan 8.310 nan 0.000 0.477 255 A N 1.173 124.032 122.820 0.065 0.000 1.902 255 A HA -0.055 4.265 4.320 0.000 0.000 0.217 255 A C 2.305 179.967 177.584 0.129 0.000 1.181 255 A CA 1.501 53.572 52.037 0.057 0.000 0.623 255 A CB -0.833 18.169 19.000 0.004 0.000 0.818 255 A HN 0.346 nan 8.150 nan 0.000 0.443 256 V N -2.461 117.560 119.914 0.179 0.000 2.323 256 V HA 0.042 4.162 4.120 0.000 0.000 0.244 256 V C 0.838 177.093 176.094 0.268 0.000 1.041 256 V CA 1.773 64.201 62.300 0.214 0.000 1.025 256 V CB -0.524 31.446 31.823 0.244 0.000 0.656 256 V HN 0.549 nan 8.190 nan 0.000 0.451 257 F N 0.950 120.991 119.950 0.152 0.000 2.604 257 F HA 0.535 5.062 4.527 0.000 0.000 0.316 257 F C -2.519 173.365 175.800 0.139 0.000 1.136 257 F CA -1.988 56.073 58.000 0.102 0.000 0.989 257 F CB 2.072 41.088 39.000 0.027 0.000 1.258 257 F HN -0.143 nan 8.300 nan 0.000 0.451 258 P HA 0.147 nan 4.420 nan 0.000 0.253 258 P C 1.095 178.217 177.300 -0.296 0.000 1.260 258 P CA 0.735 63.212 63.100 -1.040 0.000 0.800 258 P CB 0.233 31.311 31.700 -1.037 0.000 1.162 259 G N 1.539 110.268 108.800 -0.118 0.000 2.628 259 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 259 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 259 G C 1.440 176.396 174.900 0.093 0.000 1.240 259 G CA 1.138 46.244 45.100 0.010 0.000 0.792 259 G HN 0.415 nan 8.290 nan 0.000 0.593 260 G N -1.448 107.444 108.800 0.153 0.000 3.274 260 G HA2 0.484 4.445 3.960 0.000 0.000 0.250 260 G HA3 0.484 4.445 3.960 0.000 0.000 0.250 260 G C 0.459 175.397 174.900 0.063 0.000 1.024 260 G CA -0.054 45.132 45.100 0.143 0.000 0.840 260 G HN 0.476 nan 8.290 nan 0.000 0.522 261 Q N -1.294 118.584 119.800 0.130 0.000 2.544 261 Q HA 0.587 4.927 4.340 0.000 0.000 0.291 261 Q C 0.225 176.402 176.000 0.295 0.000 1.068 261 Q CA -0.701 55.195 55.803 0.154 0.000 0.785 261 Q CB 2.156 30.914 28.738 0.034 0.000 1.481 261 Q HN 0.133 nan 8.270 nan 0.000 0.430 262 G N -0.337 108.626 108.800 0.270 0.000 3.441 262 G HA2 0.509 4.469 3.960 0.000 0.000 0.195 262 G HA3 0.509 4.469 3.960 0.000 0.000 0.195 262 G C -0.175 174.812 174.900 0.145 0.000 1.633 262 G CA -0.058 45.228 45.100 0.311 0.000 0.895 262 G HN 0.561 nan 8.290 nan 0.000 0.654 263 G N 1.187 110.069 108.800 0.136 0.000 2.432 263 G HA2 0.526 4.486 3.960 0.000 0.000 0.257 263 G HA3 0.526 4.486 3.960 0.000 0.000 0.257 263 G C -2.102 172.749 174.900 -0.082 0.000 1.238 263 G CA -0.488 44.560 45.100 -0.087 0.000 0.838 263 G HN 0.423 nan 8.290 nan 0.000 0.547 264 P HA 0.270 nan 4.420 nan 0.000 0.279 264 P C -0.406 176.883 177.300 -0.019 0.000 1.276 264 P CA -0.605 62.467 63.100 -0.047 0.000 0.801 264 P CB 1.412 33.013 31.700 -0.167 0.000 1.127 265 L N 1.634 122.876 121.223 0.032 0.000 2.353 265 L HA 0.189 4.529 4.340 0.000 0.000 0.269 265 L C 1.817 178.650 176.870 -0.063 0.000 1.085 265 L CA -0.593 54.230 54.840 -0.029 0.000 0.938 265 L CB 0.208 42.168 42.059 -0.164 0.000 1.312 265 L HN 0.198 nan 8.230 nan 0.000 0.429 266 M N 0.549 120.161 119.600 0.019 0.000 2.195 266 M HA -0.199 4.281 4.480 0.000 0.000 0.260 266 M C 2.162 178.489 176.300 0.045 0.000 1.066 266 M CA 1.872 57.178 55.300 0.010 0.000 1.089 266 M CB -1.168 31.432 32.600 0.000 0.000 1.377 266 M HN 0.691 nan 8.290 nan 0.000 0.411 267 H N -1.996 117.037 119.070 -0.061 0.000 2.462 267 H HA 0.073 4.629 4.556 0.000 0.000 0.292 267 H C 1.846 177.152 175.328 -0.036 0.000 1.049 267 H CA 0.865 56.885 56.048 -0.047 0.000 1.334 267 H CB -0.591 29.139 29.762 -0.054 0.000 1.404 267 H HN 0.150 nan 8.280 nan 0.000 0.544 268 V N 1.095 120.718 119.914 -0.485 0.000 2.591 268 V HA -0.118 4.002 4.120 0.000 0.000 0.249 268 V C 2.378 178.385 176.094 -0.145 0.000 1.053 268 V CA 1.208 63.312 62.300 -0.328 0.000 1.068 268 V CB -0.302 31.302 31.823 -0.365 0.000 0.689 268 V HN 0.432 nan 8.190 nan 0.000 0.462 269 I N 0.744 121.246 120.570 -0.114 0.000 2.493 269 I HA -0.169 4.001 4.170 0.000 0.000 0.254 269 I C 2.623 178.717 176.117 -0.038 0.000 1.160 269 I CA 1.210 62.473 61.300 -0.060 0.000 1.445 269 I CB -0.458 37.511 38.000 -0.052 0.000 1.086 269 I HN 0.287 nan 8.210 nan 0.000 0.433 270 A N 0.984 123.786 122.820 -0.030 0.000 1.898 270 A HA -0.099 4.221 4.320 0.000 0.000 0.216 270 A C 2.444 180.019 177.584 -0.016 0.000 1.181 270 A CA 1.802 53.832 52.037 -0.011 0.000 0.620 270 A CB -1.306 17.699 19.000 0.008 0.000 0.819 270 A HN 0.434 nan 8.150 nan 0.000 0.442 271 G N -0.305 108.480 108.800 -0.025 0.000 2.418 271 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 271 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 271 G C 1.661 176.550 174.900 -0.018 0.000 1.158 271 G CA 1.056 46.144 45.100 -0.020 0.000 0.771 271 G HN 0.570 nan 8.290 nan 0.000 0.545 272 K N 0.581 120.967 120.400 -0.023 0.000 2.063 272 K HA -0.009 4.311 4.320 0.000 0.000 0.208 272 K C 2.936 179.526 176.600 -0.017 0.000 1.048 272 K CA 1.065 57.344 56.287 -0.013 0.000 0.928 272 K CB -0.241 32.252 32.500 -0.012 0.000 0.713 272 K HN 0.267 nan 8.250 nan 0.000 0.442 273 A N 0.881 123.689 122.820 -0.020 0.000 1.933 273 A HA -0.134 4.186 4.320 0.000 0.000 0.218 273 A C 2.280 179.847 177.584 -0.030 0.000 1.175 273 A CA 1.533 53.556 52.037 -0.022 0.000 0.628 273 A CB -0.618 18.372 19.000 -0.016 0.000 0.814 273 A HN 0.185 nan 8.150 nan 0.000 0.444 274 V N -0.655 119.243 119.914 -0.026 0.000 2.591 274 V HA 0.016 4.136 4.120 0.000 0.000 0.249 274 V C 2.654 178.719 176.094 -0.047 0.000 1.053 274 V CA 1.816 64.097 62.300 -0.031 0.000 1.068 274 V CB -0.388 31.424 31.823 -0.018 0.000 0.689 274 V HN 0.572 nan 8.190 nan 0.000 0.462 275 A N -0.353 122.440 122.820 -0.045 0.000 1.929 275 A HA -0.028 4.292 4.320 0.000 0.000 0.216 275 A C 2.070 179.577 177.584 -0.129 0.000 1.176 275 A CA 1.563 53.560 52.037 -0.066 0.000 0.628 275 A CB -0.468 18.516 19.000 -0.027 0.000 0.816 275 A HN 0.540 nan 8.150 nan 0.000 0.444 276 L N -0.865 120.299 121.223 -0.099 0.000 2.362 276 L HA -0.109 4.231 4.340 0.000 0.000 0.219 276 L C 2.500 179.271 176.870 -0.166 0.000 1.134 276 L CA 1.435 56.198 54.840 -0.130 0.000 0.807 276 L CB -0.266 41.756 42.059 -0.062 0.000 0.927 276 L HN 0.467 nan 8.230 nan 0.000 0.447 277 K N 0.428 120.751 120.400 -0.128 0.000 2.137 277 K HA -0.105 4.215 4.320 0.000 0.000 0.202 277 K C 1.807 178.318 176.600 -0.148 0.000 1.052 277 K CA 0.781 57.000 56.287 -0.115 0.000 0.961 277 K CB 0.204 32.662 32.500 -0.070 0.000 0.741 277 K HN 0.295 nan 8.250 nan 0.000 0.452 278 E N 0.195 120.295 120.200 -0.166 0.000 2.150 278 E HA -0.142 4.208 4.350 0.000 0.000 0.193 278 E C 1.721 178.087 176.600 -0.390 0.000 0.985 278 E CA 0.868 57.161 56.400 -0.180 0.000 0.814 278 E CB -0.031 29.594 29.700 -0.125 0.000 0.752 278 E HN 0.357 nan 8.360 nan 0.000 0.466 279 A N 0.691 123.110 122.820 -0.669 0.000 2.172 279 A HA -0.064 4.256 4.320 0.000 0.000 0.216 279 A C 1.928 179.124 177.584 -0.646 0.000 1.154 279 A CA 0.798 51.992 52.037 -1.404 0.000 0.701 279 A CB -0.322 18.027 19.000 -1.084 0.000 0.789 279 A HN 0.150 nan 8.150 nan 0.000 0.465 280 M N -0.085 119.329 119.600 -0.310 0.000 2.502 280 M HA 0.072 4.552 4.480 0.000 0.000 0.243 280 M C -0.195 176.089 176.300 -0.026 0.000 1.130 280 M CA 0.199 55.421 55.300 -0.129 0.000 1.055 280 M CB 0.187 32.720 32.600 -0.110 0.000 1.457 280 M HN 0.179 nan 8.290 nan 0.000 0.488 281 E N 0.735 120.935 120.200 0.000 0.000 2.383 281 E HA 0.059 4.409 4.350 0.000 0.000 0.264 281 E C -1.812 174.874 176.600 0.142 0.000 1.050 281 E CA -1.534 54.908 56.400 0.069 0.000 0.896 281 E CB 0.240 29.987 29.700 0.078 0.000 0.982 281 E HN -0.006 nan 8.360 nan 0.000 0.424 282 P HA -0.112 nan 4.420 nan 0.000 0.218 282 P C 0.559 177.936 177.300 0.129 0.000 1.149 282 P CA 1.093 64.257 63.100 0.105 0.000 0.817 282 P CB 0.368 32.109 31.700 0.069 0.000 0.785 283 E N -1.637 118.643 120.200 0.134 0.000 2.268 283 E HA -0.148 4.202 4.350 0.000 0.000 0.195 283 E C 1.541 178.262 176.600 0.202 0.000 0.995 283 E CA 0.727 57.210 56.400 0.138 0.000 0.836 283 E CB -1.057 28.709 29.700 0.111 0.000 0.763 283 E HN 0.287 nan 8.360 nan 0.000 0.491 284 F N 1.206 121.212 119.950 0.093 0.000 2.293 284 F HA 0.008 4.535 4.527 0.000 0.000 0.297 284 F C 1.998 177.902 175.800 0.173 0.000 1.089 284 F CA 1.111 59.202 58.000 0.151 0.000 1.377 284 F CB 0.184 39.237 39.000 0.088 0.000 1.051 284 F HN -0.158 nan 8.300 nan 0.000 0.511 285 K N -0.272 120.222 120.400 0.156 0.000 2.062 285 K HA -0.131 4.189 4.320 0.000 0.000 0.205 285 K C 2.009 178.601 176.600 -0.012 0.000 1.051 285 K CA 1.780 58.097 56.287 0.051 0.000 0.941 285 K CB -0.327 32.231 32.500 0.097 0.000 0.719 285 K HN 0.386 nan 8.250 nan 0.000 0.440 286 T N -1.630 112.945 114.554 0.035 0.000 2.995 286 T HA -0.145 4.206 4.350 0.000 0.000 0.269 286 T C 1.785 176.493 174.700 0.014 0.000 1.091 286 T CA 0.646 62.762 62.100 0.026 0.000 1.128 286 T CB -0.421 68.480 68.868 0.055 0.000 0.891 286 T HN 0.335 nan 8.240 nan 0.000 0.492 287 Y N 2.386 122.622 120.300 -0.108 0.000 2.163 287 Y HA -0.039 4.511 4.550 0.000 0.000 0.288 287 Y C 2.512 178.304 175.900 -0.180 0.000 1.136 287 Y CA 1.302 59.318 58.100 -0.139 0.000 1.147 287 Y CB -0.560 37.786 38.460 -0.189 0.000 0.987 287 Y HN 0.055 nan 8.280 nan 0.000 0.509 288 Q N 0.679 120.106 119.800 -0.622 0.000 2.170 288 Q HA -0.214 4.126 4.340 0.000 0.000 0.203 288 Q C 2.157 177.967 176.000 -0.316 0.000 0.976 288 Q CA 1.896 57.337 55.803 -0.602 0.000 0.858 288 Q CB -0.501 27.986 28.738 -0.419 0.000 0.907 288 Q HN 0.706 nan 8.270 nan 0.000 0.433 289 Q N -0.052 119.634 119.800 -0.189 0.000 2.084 289 Q HA -0.169 4.171 4.340 0.000 0.000 0.202 289 Q C 2.154 178.100 176.000 -0.090 0.000 0.978 289 Q CA 0.967 56.714 55.803 -0.094 0.000 0.844 289 Q CB 0.007 28.718 28.738 -0.045 0.000 0.898 289 Q HN 0.292 nan 8.270 nan 0.000 0.426 290 Q N 0.016 119.751 119.800 -0.109 0.000 2.079 290 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 290 Q C 2.268 178.211 176.000 -0.096 0.000 0.974 290 Q CA 1.001 56.764 55.803 -0.067 0.000 0.840 290 Q CB -0.202 28.526 28.738 -0.016 0.000 0.898 290 Q HN 0.261 nan 8.270 nan 0.000 0.430 291 V N 1.079 120.863 119.914 -0.218 0.000 2.233 291 V HA -0.314 3.807 4.120 0.000 0.000 0.247 291 V C 2.421 178.475 176.094 -0.066 0.000 1.050 291 V CA 2.096 64.283 62.300 -0.188 0.000 1.010 291 V CB -1.240 30.376 31.823 -0.345 0.000 0.637 291 V HN 0.362 nan 8.190 nan 0.000 0.444 292 A N -0.529 122.257 122.820 -0.056 0.000 1.902 292 A HA -0.290 4.031 4.320 0.000 0.000 0.217 292 A C 2.330 179.916 177.584 0.004 0.000 1.181 292 A CA 2.329 54.370 52.037 0.007 0.000 0.623 292 A CB -0.547 18.466 19.000 0.022 0.000 0.818 292 A HN 0.537 nan 8.150 nan 0.000 0.443 293 K N -0.454 119.938 120.400 -0.014 0.000 2.063 293 K HA -0.183 4.137 4.320 0.000 0.000 0.208 293 K C 1.750 178.351 176.600 0.001 0.000 1.048 293 K CA 1.657 57.939 56.287 -0.008 0.000 0.928 293 K CB -0.166 32.327 32.500 -0.012 0.000 0.713 293 K HN 0.437 nan 8.250 nan 0.000 0.442 294 N N 0.465 119.170 118.700 0.008 0.000 2.244 294 N HA -0.124 4.616 4.740 0.000 0.000 0.183 294 N C 1.560 177.102 175.510 0.054 0.000 1.016 294 N CA 1.221 54.290 53.050 0.031 0.000 0.866 294 N CB -0.308 38.205 38.487 0.043 0.000 0.980 294 N HN 0.274 nan 8.380 nan 0.000 0.430 295 A N 1.449 124.306 122.820 0.060 0.000 1.902 295 A HA -0.140 4.180 4.320 0.000 0.000 0.217 295 A C 2.153 179.767 177.584 0.049 0.000 1.181 295 A CA 1.353 53.462 52.037 0.120 0.000 0.623 295 A CB -0.339 18.727 19.000 0.111 0.000 0.818 295 A HN 0.236 nan 8.150 nan 0.000 0.443 296 K N -0.388 120.011 120.400 -0.001 0.000 2.057 296 K HA -0.035 4.285 4.320 0.000 0.000 0.207 296 K C 2.292 178.854 176.600 -0.064 0.000 1.049 296 K CA 1.043 57.298 56.287 -0.053 0.000 0.931 296 K CB -0.310 32.168 32.500 -0.036 0.000 0.714 296 K HN 0.441 nan 8.250 nan 0.000 0.440 297 A N 1.259 124.063 122.820 -0.027 0.000 1.933 297 A HA -0.159 4.161 4.320 0.000 0.000 0.218 297 A C 2.097 179.671 177.584 -0.016 0.000 1.175 297 A CA 1.473 53.496 52.037 -0.024 0.000 0.628 297 A CB -0.424 18.569 19.000 -0.012 0.000 0.814 297 A HN 0.189 nan 8.150 nan 0.000 0.444 298 M N -0.993 118.616 119.600 0.016 0.000 2.200 298 M HA -0.086 4.394 4.480 0.000 0.000 0.265 298 M C 2.082 178.354 176.300 -0.047 0.000 1.066 298 M CA 1.020 56.375 55.300 0.091 0.000 1.127 298 M CB -0.382 32.377 32.600 0.265 0.000 1.379 298 M HN 0.240 nan 8.290 nan 0.000 0.420 299 V N 0.815 120.507 119.914 -0.370 0.000 2.343 299 V HA -0.265 3.856 4.120 0.000 0.000 0.247 299 V C 2.063 178.048 176.094 -0.182 0.000 1.051 299 V CA 1.910 63.883 62.300 -0.546 0.000 1.036 299 V CB -0.684 30.807 31.823 -0.553 0.000 0.654 299 V HN 0.479 nan 8.190 nan 0.000 0.451 300 E N -0.159 119.975 120.200 -0.109 0.000 2.033 300 E HA -0.234 4.116 4.350 0.000 0.000 0.199 300 E C 2.232 178.825 176.600 -0.012 0.000 1.011 300 E CA 1.979 58.347 56.400 -0.053 0.000 0.815 300 E CB -0.374 29.299 29.700 -0.046 0.000 0.755 300 E HN 0.445 nan 8.360 nan 0.000 0.451 301 V N 0.782 120.696 119.914 0.000 0.000 2.282 301 V HA -0.280 3.841 4.120 0.000 0.000 0.249 301 V C 2.075 178.168 176.094 -0.002 0.000 1.057 301 V CA 1.907 64.197 62.300 -0.016 0.000 1.032 301 V CB -0.641 31.152 31.823 -0.050 0.000 0.645 301 V HN 0.205 nan 8.190 nan 0.000 0.447 302 F N -0.355 119.544 119.950 -0.084 0.000 2.161 302 F HA -0.157 4.370 4.527 0.000 0.000 0.300 302 F C 2.130 177.969 175.800 0.066 0.000 1.089 302 F CA 1.546 59.533 58.000 -0.022 0.000 1.282 302 F CB -0.436 38.498 39.000 -0.109 0.000 1.010 302 F HN 0.061 nan 8.300 nan 0.000 0.485 303 L N -0.702 120.616 121.223 0.158 0.000 2.072 303 L HA -0.160 4.180 4.340 0.000 0.000 0.205 303 L C 2.207 179.111 176.870 0.057 0.000 1.079 303 L CA 1.265 56.159 54.840 0.089 0.000 0.752 303 L CB -0.672 41.400 42.059 0.021 0.000 0.906 303 L HN 0.107 nan 8.230 nan 0.000 0.436 304 E N -0.095 120.124 120.200 0.033 0.000 2.265 304 E HA -0.149 4.201 4.350 0.000 0.000 0.196 304 E C 1.693 178.303 176.600 0.017 0.000 0.996 304 E CA 0.500 56.906 56.400 0.010 0.000 0.832 304 E CB 0.144 29.840 29.700 -0.007 0.000 0.756 304 E HN 0.279 nan 8.360 nan 0.000 0.491 305 R N -0.425 120.106 120.500 0.052 0.000 2.334 305 R HA 0.083 4.424 4.340 0.000 0.000 0.220 305 R C 0.852 177.187 176.300 0.058 0.000 0.917 305 R CA 0.589 56.737 56.100 0.081 0.000 1.073 305 R CB 0.671 31.038 30.300 0.110 0.000 1.056 305 R HN 0.247 nan 8.270 nan 0.000 0.506 306 G N 0.920 109.729 108.800 0.016 0.000 2.149 306 G HA2 -0.294 3.666 3.960 0.000 0.000 0.235 306 G HA3 -0.294 3.666 3.960 0.000 0.000 0.235 306 G C -0.517 174.238 174.900 -0.242 0.000 1.018 306 G CA -0.121 44.910 45.100 -0.115 0.000 0.728 306 G HN 0.295 nan 8.290 nan 0.000 0.508 307 Y N -0.307 120.026 120.300 0.055 0.000 2.387 307 Y HA 0.542 5.092 4.550 0.000 0.000 0.336 307 Y C 0.761 176.716 175.900 0.091 0.000 1.067 307 Y CA -0.871 57.295 58.100 0.111 0.000 1.114 307 Y CB 1.428 40.041 38.460 0.254 0.000 1.208 307 Y HN 0.067 nan 8.280 nan 0.000 0.458 308 K N 3.041 123.554 120.400 0.189 0.000 2.310 308 K HA 0.372 4.692 4.320 0.000 0.000 0.290 308 K C -1.381 175.281 176.600 0.102 0.000 1.077 308 K CA -0.167 56.182 56.287 0.104 0.000 0.922 308 K CB 0.240 32.775 32.500 0.058 0.000 1.057 308 K HN 0.497 nan 8.250 nan 0.000 0.479 309 V N 5.870 125.812 119.914 0.048 0.000 2.350 309 V HA 0.094 4.215 4.120 0.000 0.000 0.276 309 V C 0.138 176.216 176.094 -0.027 0.000 1.028 309 V CA -0.913 61.383 62.300 -0.007 0.000 0.860 309 V CB 1.363 33.118 31.823 -0.113 0.000 0.990 309 V HN 0.539 nan 8.190 nan 0.000 0.453 310 V N 4.982 124.880 119.914 -0.025 0.000 2.814 310 V HA 0.023 4.143 4.120 0.000 0.000 0.307 310 V C 1.339 177.374 176.094 -0.099 0.000 1.089 310 V CA 1.229 63.495 62.300 -0.056 0.000 1.212 310 V CB 0.692 32.475 31.823 -0.065 0.000 0.912 310 V HN 1.218 nan 8.190 nan 0.000 0.497 311 S N 2.397 118.029 115.700 -0.113 0.000 2.929 311 S HA -0.257 4.213 4.470 0.000 0.000 0.271 311 S C 1.521 176.085 174.600 -0.059 0.000 1.295 311 S CA 1.471 59.555 58.200 -0.193 0.000 1.277 311 S CB -1.638 61.320 63.200 -0.404 0.000 1.557 311 S HN 2.351 nan 8.310 nan 0.000 0.666 312 G N 0.021 108.796 108.800 -0.040 0.000 2.228 312 G HA2 0.040 4.000 3.960 0.000 0.000 0.270 312 G HA3 0.040 4.000 3.960 0.000 0.000 0.270 312 G C 0.801 175.666 174.900 -0.059 0.000 0.976 312 G CA 1.108 46.194 45.100 -0.024 0.000 0.636 312 G HN 1.974 nan 8.290 nan 0.000 0.542 313 G N -2.836 105.908 108.800 -0.093 0.000 2.348 313 G HA2 0.688 4.648 3.960 0.000 0.000 0.296 313 G HA3 0.688 4.648 3.960 0.000 0.000 0.296 313 G C -0.930 173.888 174.900 -0.136 0.000 1.258 313 G CA 0.727 45.753 45.100 -0.122 0.000 0.868 313 G HN 1.350 nan 8.290 nan 0.000 0.488 314 T N -0.692 113.794 114.554 -0.114 0.000 2.956 314 T HA 0.577 4.927 4.350 0.000 0.000 0.312 314 T C -1.364 173.301 174.700 -0.058 0.000 1.151 314 T CA -0.420 61.623 62.100 -0.095 0.000 1.024 314 T CB 1.881 70.729 68.868 -0.033 0.000 1.140 314 T HN 0.306 nan 8.240 nan 0.000 0.473 315 D N 2.642 123.012 120.400 -0.050 0.000 2.535 315 D HA 0.198 4.838 4.640 0.000 0.000 0.229 315 D C 0.211 176.591 176.300 0.133 0.000 1.238 315 D CA -0.062 53.946 54.000 0.013 0.000 0.824 315 D CB 0.653 41.440 40.800 -0.023 0.000 1.045 315 D HN 0.675 nan 8.370 nan 0.000 0.500 316 N N -0.794 117.977 118.700 0.119 0.000 3.649 316 N HA -0.028 4.712 4.740 0.000 0.000 0.342 316 N C 0.819 176.421 175.510 0.154 0.000 1.609 316 N CA -0.408 52.775 53.050 0.222 0.000 0.692 316 N CB -0.074 38.600 38.487 0.312 0.000 2.712 316 N HN -0.171 nan 8.380 nan 0.000 0.598 317 H N -0.851 118.243 119.070 0.040 0.000 2.548 317 H HA 0.349 4.905 4.556 0.000 0.000 0.265 317 H C 0.127 175.455 175.328 0.001 0.000 0.969 317 H CA 0.075 56.128 56.048 0.008 0.000 1.155 317 H CB -0.346 29.408 29.762 -0.013 0.000 1.394 317 H HN 0.520 nan 8.280 nan 0.000 0.570 318 L N -1.468 119.440 121.223 -0.525 0.000 2.250 318 L HA 0.768 5.108 4.340 0.000 0.000 0.252 318 L C -1.081 175.671 176.870 -0.198 0.000 1.054 318 L CA -1.707 52.859 54.840 -0.456 0.000 0.856 318 L CB 1.719 43.408 42.059 -0.615 0.000 1.443 318 L HN -0.028 nan 8.230 nan 0.000 0.427 319 F N -1.825 117.956 119.950 -0.281 0.000 2.719 319 F HA 0.789 5.317 4.527 0.000 0.000 0.309 319 F C -2.107 173.543 175.800 -0.250 0.000 1.138 319 F CA -1.284 56.556 58.000 -0.267 0.000 0.943 319 F CB 0.914 39.755 39.000 -0.264 0.000 1.304 319 F HN 0.544 nan 8.300 nan 0.000 0.445 320 L N 2.646 123.883 121.223 0.023 0.000 2.325 320 L HA 0.789 5.129 4.340 0.000 0.000 0.278 320 L C -0.921 175.980 176.870 0.052 0.000 1.023 320 L CA -1.444 53.371 54.840 -0.041 0.000 0.811 320 L CB 2.019 44.042 42.059 -0.059 0.000 1.249 320 L HN 0.614 nan 8.230 nan 0.000 0.431 321 V N 1.713 121.633 119.914 0.011 0.000 2.350 321 V HA 0.175 4.295 4.120 0.000 0.000 0.285 321 V C -0.305 175.834 176.094 0.076 0.000 1.014 321 V CA -0.627 61.713 62.300 0.067 0.000 0.831 321 V CB 1.492 33.350 31.823 0.060 0.000 1.000 321 V HN 0.621 nan 8.190 nan 0.000 0.433 322 D N 4.710 125.159 120.400 0.082 0.000 2.339 322 D HA 0.222 4.862 4.640 0.000 0.000 0.256 322 D C 0.481 176.845 176.300 0.106 0.000 1.214 322 D CA 0.016 54.054 54.000 0.063 0.000 0.877 322 D CB 1.465 42.286 40.800 0.034 0.000 1.111 322 D HN 0.478 nan 8.370 nan 0.000 0.478 323 L N 3.754 125.034 121.223 0.095 0.000 2.769 323 L HA 0.076 4.416 4.340 0.000 0.000 0.240 323 L C 2.059 178.969 176.870 0.068 0.000 1.163 323 L CA -0.314 54.596 54.840 0.116 0.000 0.962 323 L CB 0.570 42.705 42.059 0.125 0.000 1.258 323 L HN 0.252 nan 8.230 nan 0.000 0.513 324 V N 1.054 120.995 119.914 0.044 0.000 2.287 324 V HA -0.301 3.819 4.120 0.000 0.000 0.248 324 V C 2.331 178.437 176.094 0.020 0.000 1.053 324 V CA 2.375 64.692 62.300 0.027 0.000 1.027 324 V CB -0.458 31.375 31.823 0.017 0.000 0.646 324 V HN 0.717 nan 8.190 nan 0.000 0.447 325 D N -0.471 119.936 120.400 0.013 0.000 2.378 325 D HA -0.177 4.463 4.640 0.000 0.000 0.222 325 D C 1.470 177.763 176.300 -0.013 0.000 0.980 325 D CA 0.746 54.743 54.000 -0.005 0.000 0.907 325 D CB -0.161 40.627 40.800 -0.019 0.000 0.899 325 D HN 0.345 nan 8.370 nan 0.000 0.527 326 K N 0.347 120.750 120.400 0.005 0.000 2.358 326 K HA 0.051 4.371 4.320 0.000 0.000 0.197 326 K C 0.120 176.735 176.600 0.026 0.000 1.025 326 K CA -0.310 55.981 56.287 0.007 0.000 1.104 326 K CB 0.071 32.596 32.500 0.043 0.000 0.855 326 K HN 0.056 nan 8.250 nan 0.000 0.531 327 N N 1.205 119.920 118.700 0.025 0.000 2.738 327 N HA -0.210 4.530 4.740 0.000 0.000 0.249 327 N C -0.864 174.667 175.510 0.035 0.000 1.047 327 N CA 0.767 53.832 53.050 0.025 0.000 0.707 327 N CB -1.403 37.095 38.487 0.018 0.000 0.937 327 N HN 0.249 nan 8.380 nan 0.000 0.545 328 L N -0.061 121.190 121.223 0.045 0.000 2.388 328 L HA 0.488 4.829 4.340 0.000 0.000 0.264 328 L C 0.724 177.620 176.870 0.043 0.000 0.998 328 L CA -0.754 54.117 54.840 0.050 0.000 0.817 328 L CB 2.211 44.314 42.059 0.074 0.000 1.338 328 L HN 0.132 nan 8.230 nan 0.000 0.414 329 T N -1.944 112.630 114.554 0.034 0.000 2.928 329 T HA 0.320 4.670 4.350 0.000 0.000 0.284 329 T C 1.192 175.901 174.700 0.015 0.000 1.008 329 T CA -0.100 62.015 62.100 0.024 0.000 1.057 329 T CB 1.795 70.675 68.868 0.021 0.000 1.018 329 T HN 0.706 nan 8.240 nan 0.000 0.493 330 G N 0.756 109.557 108.800 0.002 0.000 2.442 330 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 330 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 330 G C 1.327 176.208 174.900 -0.033 0.000 1.141 330 G CA 0.863 45.954 45.100 -0.015 0.000 0.763 330 G HN 0.829 nan 8.290 nan 0.000 0.554 331 K N 0.352 120.726 120.400 -0.044 0.000 2.097 331 K HA -0.098 4.222 4.320 0.000 0.000 0.206 331 K C 2.371 178.956 176.600 -0.025 0.000 1.049 331 K CA 1.451 57.702 56.287 -0.061 0.000 0.933 331 K CB -0.119 32.347 32.500 -0.057 0.000 0.717 331 K HN 0.443 nan 8.250 nan 0.000 0.442 332 E N -0.157 120.042 120.200 -0.002 0.000 2.046 332 E HA -0.146 4.204 4.350 0.000 0.000 0.190 332 E C 2.026 178.634 176.600 0.013 0.000 0.982 332 E CA 0.891 57.298 56.400 0.011 0.000 0.800 332 E CB -0.104 29.610 29.700 0.023 0.000 0.756 332 E HN 0.382 nan 8.360 nan 0.000 0.449 333 A N 2.087 124.918 122.820 0.018 0.000 1.865 333 A HA -0.282 4.038 4.320 0.000 0.000 0.217 333 A C 2.071 179.660 177.584 0.008 0.000 1.191 333 A CA 1.946 53.997 52.037 0.025 0.000 0.623 333 A CB -0.733 18.289 19.000 0.036 0.000 0.826 333 A HN 0.310 nan 8.150 nan 0.000 0.444 334 D N 0.187 120.582 120.400 -0.009 0.000 2.106 334 D HA -0.182 4.458 4.640 0.000 0.000 0.191 334 D C 2.093 178.385 176.300 -0.014 0.000 0.997 334 D CA 1.956 55.943 54.000 -0.021 0.000 0.834 334 D CB -0.236 40.536 40.800 -0.046 0.000 0.956 334 D HN 0.334 nan 8.370 nan 0.000 0.448 335 A N 0.865 123.678 122.820 -0.011 0.000 1.933 335 A HA 0.031 4.351 4.320 0.000 0.000 0.218 335 A C 2.451 180.036 177.584 0.001 0.000 1.175 335 A CA 2.366 54.401 52.037 -0.003 0.000 0.628 335 A CB -0.745 18.256 19.000 0.002 0.000 0.814 335 A HN 0.389 nan 8.150 nan 0.000 0.444 336 A N -0.239 122.583 122.820 0.004 0.000 1.873 336 A HA 0.016 4.337 4.320 0.000 0.000 0.215 336 A C 2.129 179.712 177.584 -0.001 0.000 1.186 336 A CA 1.389 53.429 52.037 0.006 0.000 0.616 336 A CB -0.635 18.374 19.000 0.015 0.000 0.823 336 A HN 0.444 nan 8.150 nan 0.000 0.442 337 L N -0.418 120.806 121.223 0.002 0.000 2.131 337 L HA -0.132 4.208 4.340 0.000 0.000 0.210 337 L C 2.754 179.606 176.870 -0.031 0.000 1.092 337 L CA 0.946 55.785 54.840 -0.001 0.000 0.759 337 L CB -0.641 41.425 42.059 0.012 0.000 0.903 337 L HN 0.506 nan 8.230 nan 0.000 0.435 338 G N -0.299 108.482 108.800 -0.031 0.000 2.418 338 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 338 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 338 G C 1.697 176.553 174.900 -0.073 0.000 1.158 338 G CA 0.283 45.351 45.100 -0.053 0.000 0.771 338 G HN 0.291 nan 8.290 nan 0.000 0.545 339 R N 0.415 120.892 120.500 -0.037 0.000 2.285 339 R HA 0.100 4.440 4.340 0.000 0.000 0.213 339 R C 2.140 178.408 176.300 -0.053 0.000 1.068 339 R CA 0.701 56.782 56.100 -0.031 0.000 1.004 339 R CB -0.058 30.235 30.300 -0.013 0.000 0.873 339 R HN 0.343 nan 8.270 nan 0.000 0.467 340 A N 0.577 123.356 122.820 -0.069 0.000 2.460 340 A HA 0.131 4.451 4.320 0.000 0.000 0.258 340 A C -0.068 177.445 177.584 -0.117 0.000 1.300 340 A CA -0.351 51.640 52.037 -0.076 0.000 0.913 340 A CB 0.096 19.067 19.000 -0.047 0.000 1.031 340 A HN 0.321 nan 8.150 nan 0.000 0.512 341 N N -1.187 117.381 118.700 -0.219 0.000 2.776 341 N HA -0.141 4.599 4.740 0.000 0.000 0.250 341 N C -0.622 174.688 175.510 -0.333 0.000 1.112 341 N CA 1.110 53.880 53.050 -0.467 0.000 0.733 341 N CB -1.558 36.767 38.487 -0.271 0.000 1.097 341 N HN 0.601 nan 8.380 nan 0.000 0.558 342 I N 0.524 120.990 120.570 -0.174 0.000 2.371 342 I HA 0.161 4.332 4.170 0.000 0.000 0.282 342 I C 0.032 176.121 176.117 -0.047 0.000 1.031 342 I CA -0.349 60.922 61.300 -0.049 0.000 1.180 342 I CB 1.299 39.319 38.000 0.035 0.000 1.336 342 I HN -0.104 nan 8.210 nan 0.000 0.467 343 T N 6.399 120.942 114.554 -0.018 0.000 2.728 343 T HA 0.453 4.803 4.350 0.000 0.000 0.296 343 T C 0.400 175.099 174.700 -0.001 0.000 0.940 343 T CA -0.419 61.691 62.100 0.017 0.000 1.013 343 T CB 1.146 70.074 68.868 0.100 0.000 0.912 343 T HN 0.445 nan 8.240 nan 0.000 0.484 344 V N 1.291 121.195 119.914 -0.017 0.000 3.998 344 V HA 0.787 4.908 4.120 0.000 0.000 0.297 344 V C -0.817 175.251 176.094 -0.043 0.000 1.378 344 V CA -1.182 61.092 62.300 -0.045 0.000 0.949 344 V CB 1.853 33.642 31.823 -0.056 0.000 1.258 344 V HN 0.913 nan 8.190 nan 0.000 0.471 345 N N -0.209 118.454 118.700 -0.061 0.000 2.452 345 N HA 0.243 4.983 4.740 0.000 0.000 0.277 345 N C -1.185 174.282 175.510 -0.072 0.000 1.078 345 N CA -0.728 52.286 53.050 -0.060 0.000 0.947 345 N CB 2.411 40.872 38.487 -0.044 0.000 1.655 345 N HN 0.973 nan 8.380 nan 0.000 0.490 346 K N 1.782 122.131 120.400 -0.085 0.000 2.489 346 K HA 0.105 4.425 4.320 0.000 0.000 0.278 346 K C -0.979 175.576 176.600 -0.074 0.000 1.000 346 K CA 0.091 56.327 56.287 -0.085 0.000 1.012 346 K CB 0.313 32.739 32.500 -0.124 0.000 0.903 346 K HN 0.594 nan 8.250 nan 0.000 0.485 347 N N 0.862 119.527 118.700 -0.058 0.000 2.287 347 N HA 0.145 4.886 4.740 0.000 0.000 0.289 347 N C -1.609 173.882 175.510 -0.033 0.000 1.066 347 N CA -0.497 52.525 53.050 -0.046 0.000 0.841 347 N CB 2.148 40.601 38.487 -0.057 0.000 1.599 347 N HN 0.616 nan 8.380 nan 0.000 0.476 348 S N 0.500 116.188 115.700 -0.020 0.000 2.579 348 S HA 0.342 4.812 4.470 0.000 0.000 0.275 348 S C 0.066 174.654 174.600 -0.021 0.000 1.345 348 S CA -0.603 57.591 58.200 -0.010 0.000 1.031 348 S CB 0.516 63.718 63.200 0.004 0.000 0.892 348 S HN 0.404 nan 8.310 nan 0.000 0.529 349 V N -0.584 119.315 119.914 -0.026 0.000 3.113 349 V HA 0.693 4.813 4.120 0.000 0.000 0.316 349 V C -3.079 172.964 176.094 -0.086 0.000 1.125 349 V CA -3.257 59.011 62.300 -0.053 0.000 1.026 349 V CB 0.871 32.668 31.823 -0.043 0.000 1.080 349 V HN 0.501 nan 8.190 nan 0.000 0.444 350 P HA 0.232 nan 4.420 nan 0.000 0.264 350 P C -0.228 176.981 177.300 -0.151 0.000 1.193 350 P CA 0.614 63.497 63.100 -0.362 0.000 0.763 350 P CB -0.059 31.303 31.700 -0.563 0.000 0.810 351 N N -0.028 118.649 118.700 -0.038 0.000 2.741 351 N HA -0.189 4.551 4.740 0.000 0.000 0.250 351 N C -0.174 175.343 175.510 0.012 0.000 1.115 351 N CA 0.854 53.919 53.050 0.025 0.000 0.724 351 N CB -1.503 36.993 38.487 0.015 0.000 1.090 351 N HN 0.560 nan 8.380 nan 0.000 0.558 352 D N 1.609 122.013 120.400 0.008 0.000 2.434 352 D HA 0.035 4.676 4.640 0.000 0.000 0.252 352 D C -0.596 175.716 176.300 0.020 0.000 1.185 352 D CA -0.860 53.146 54.000 0.009 0.000 0.886 352 D CB 0.908 41.713 40.800 0.008 0.000 1.148 352 D HN 0.204 nan 8.370 nan 0.000 0.483 353 P HA -0.028 nan 4.420 nan 0.000 0.233 353 P C 0.088 177.403 177.300 0.025 0.000 1.167 353 P CA 0.460 63.573 63.100 0.021 0.000 0.770 353 P CB 0.544 32.255 31.700 0.019 0.000 0.837 354 K N 0.608 121.024 120.400 0.026 0.000 2.139 354 K HA 0.348 4.668 4.320 0.000 0.000 0.243 354 K C 0.738 177.362 176.600 0.039 0.000 0.983 354 K CA -0.508 55.800 56.287 0.033 0.000 0.890 354 K CB 1.225 33.745 32.500 0.033 0.000 1.090 354 K HN 0.038 nan 8.250 nan 0.000 0.445 355 S N 0.042 115.774 115.700 0.052 0.000 2.614 355 S HA 0.215 4.686 4.470 0.000 0.000 0.265 355 S C -1.823 172.823 174.600 0.077 0.000 1.303 355 S CA -0.954 57.283 58.200 0.062 0.000 1.000 355 S CB 0.855 64.098 63.200 0.072 0.000 0.935 355 S HN 0.235 nan 8.310 nan 0.000 0.551 356 P HA -0.129 nan 4.420 nan 0.000 0.217 356 P C 0.814 178.175 177.300 0.103 0.000 1.148 356 P CA 1.140 64.284 63.100 0.074 0.000 0.834 356 P CB -0.054 31.689 31.700 0.072 0.000 0.783 357 F N -1.319 118.632 119.950 0.002 0.000 2.512 357 F HA -0.039 4.489 4.527 0.000 0.000 0.296 357 F C 1.787 177.592 175.800 0.008 0.000 1.110 357 F CA 0.834 58.837 58.000 0.005 0.000 1.446 357 F CB 0.058 39.061 39.000 0.005 0.000 1.092 357 F HN -0.280 nan 8.300 nan 0.000 0.554 358 V N -1.001 118.970 119.914 0.095 0.000 2.599 358 V HA 0.056 4.177 4.120 0.000 0.000 0.237 358 V C 0.737 176.826 176.094 -0.008 0.000 1.081 358 V CA 0.995 63.317 62.300 0.036 0.000 1.107 358 V CB -0.571 31.301 31.823 0.080 0.000 0.808 358 V HN 0.443 nan 8.190 nan 0.000 0.486 359 T N -0.762 113.799 114.554 0.011 0.000 0.541 359 T HA -0.250 4.100 4.350 0.000 0.000 0.774 359 T C 0.133 174.836 174.700 0.005 0.000 0.992 359 T CA 0.419 62.520 62.100 0.001 0.000 4.077 359 T CB -1.359 67.496 68.868 -0.020 0.000 2.303 359 T HN 0.375 nan 8.240 nan 0.000 0.398 360 S N 1.522 117.226 115.700 0.007 0.000 2.711 360 S HA 0.650 5.120 4.470 0.000 0.000 0.247 360 S C 0.650 175.261 174.600 0.019 0.000 1.079 360 S CA -0.094 58.115 58.200 0.016 0.000 1.050 360 S CB 0.534 63.744 63.200 0.017 0.000 0.885 360 S HN 1.326 nan 8.310 nan 0.000 0.498 361 G N 1.489 110.293 108.800 0.007 0.000 2.550 361 G HA2 0.633 4.593 3.960 0.000 0.000 0.293 361 G HA3 0.633 4.593 3.960 0.000 0.000 0.293 361 G C -1.779 173.111 174.900 -0.016 0.000 1.402 361 G CA -0.787 44.318 45.100 0.008 0.000 0.784 361 G HN 0.351 nan 8.290 nan 0.000 0.482 362 I N -2.371 118.182 120.570 -0.030 0.000 2.769 362 I HA 0.841 5.011 4.170 0.000 0.000 0.298 362 I C -0.697 175.339 176.117 -0.134 0.000 1.128 362 I CA -1.258 60.001 61.300 -0.069 0.000 1.031 362 I CB 2.626 40.594 38.000 -0.053 0.000 1.235 362 I HN 0.562 nan 8.210 nan 0.000 0.423 363 R N 3.872 124.273 120.500 -0.166 0.000 2.460 363 R HA 0.810 5.150 4.340 0.000 0.000 0.303 363 R C -1.683 174.401 176.300 -0.359 0.000 0.968 363 R CA -0.560 55.389 56.100 -0.252 0.000 0.889 363 R CB 1.975 32.173 30.300 -0.170 0.000 1.123 363 R HN 0.687 nan 8.270 nan 0.000 0.455 364 V N 2.588 122.113 119.914 -0.648 0.000 2.656 364 V HA 0.690 4.810 4.120 0.000 0.000 0.307 364 V C 0.091 175.777 176.094 -0.681 0.000 1.051 364 V CA -0.746 61.110 62.300 -0.740 0.000 0.893 364 V CB 1.960 33.084 31.823 -1.165 0.000 0.999 364 V HN 0.960 nan 8.190 nan 0.000 0.426 365 G N 0.799 109.380 108.800 -0.366 0.000 2.591 365 G HA2 0.546 4.507 3.960 0.000 0.000 0.306 365 G HA3 0.546 4.507 3.960 0.000 0.000 0.306 365 G C 0.328 175.162 174.900 -0.111 0.000 1.334 365 G CA 0.240 45.214 45.100 -0.209 0.000 0.981 365 G HN 0.783 nan 8.290 nan 0.000 0.491 366 T N -1.035 113.496 114.554 -0.039 0.000 3.060 366 T HA 0.215 4.565 4.350 0.000 0.000 0.249 366 T C -0.803 173.888 174.700 -0.015 0.000 1.079 366 T CA -0.066 62.023 62.100 -0.018 0.000 1.013 366 T CB 0.183 69.060 68.868 0.015 0.000 0.975 366 T HN 0.232 nan 8.240 nan 0.000 0.518 367 P HA -0.077 nan 4.420 nan 0.000 0.215 367 P C 1.862 179.188 177.300 0.045 0.000 1.157 367 P CA 1.761 64.870 63.100 0.015 0.000 0.874 367 P CB -0.269 31.436 31.700 0.010 0.000 0.790 368 A N 0.020 122.789 122.820 -0.084 0.000 1.845 368 A HA -0.186 4.134 4.320 0.000 0.000 0.215 368 A C 2.196 179.768 177.584 -0.021 0.000 1.195 368 A CA 2.014 53.933 52.037 -0.197 0.000 0.616 368 A CB -1.807 16.967 19.000 -0.378 0.000 0.832 368 A HN 0.304 nan 8.150 nan 0.000 0.443 369 I N -2.549 117.943 120.570 -0.129 0.000 2.454 369 I HA -0.158 4.012 4.170 0.000 0.000 0.254 369 I C 2.028 178.082 176.117 -0.105 0.000 1.156 369 I CA 2.075 63.172 61.300 -0.338 0.000 1.433 369 I CB -1.099 36.518 38.000 -0.639 0.000 1.082 369 I HN 0.154 nan 8.210 nan 0.000 0.432 370 T N 1.191 115.775 114.554 0.051 0.000 2.737 370 T HA -0.153 4.197 4.350 0.000 0.000 0.265 370 T C 1.966 176.853 174.700 0.313 0.000 1.038 370 T CA 1.815 64.020 62.100 0.174 0.000 1.144 370 T CB -0.344 68.586 68.868 0.103 0.000 0.866 370 T HN 0.435 nan 8.240 nan 0.000 0.434 371 R N 1.129 121.858 120.500 0.381 0.000 2.237 371 R HA 0.070 4.410 4.340 0.000 0.000 0.219 371 R C 2.306 178.681 176.300 0.124 0.000 1.080 371 R CA 1.005 57.213 56.100 0.180 0.000 0.995 371 R CB -0.085 30.254 30.300 0.065 0.000 0.875 371 R HN 0.219 nan 8.270 nan 0.000 0.462 372 R N -1.161 119.435 120.500 0.160 0.000 2.276 372 R HA 0.051 4.391 4.340 0.000 0.000 0.196 372 R C 0.575 177.039 176.300 0.273 0.000 0.961 372 R CA 0.966 57.144 56.100 0.131 0.000 1.024 372 R CB 0.393 30.727 30.300 0.057 0.000 0.940 372 R HN 0.445 nan 8.270 nan 0.000 0.480 373 G N -0.667 108.304 108.800 0.285 0.000 2.284 373 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 373 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 373 G C -0.096 174.968 174.900 0.273 0.000 0.998 373 G CA -0.399 44.929 45.100 0.380 0.000 0.651 373 G HN 0.121 nan 8.290 nan 0.000 0.489 374 F N 2.058 121.896 119.950 -0.187 0.000 2.595 374 F HA 0.551 5.078 4.527 0.001 0.000 0.359 374 F C 1.185 176.923 175.800 -0.102 0.000 1.147 374 F CA 0.320 58.154 58.000 -0.277 0.000 1.341 374 F CB 0.609 39.475 39.000 -0.224 0.000 1.104 374 F HN 0.095 nan 8.300 nan 0.000 0.603 375 K N 1.188 121.597 120.400 0.015 0.000 2.263 375 K HA 0.277 4.597 4.320 0.000 0.000 0.249 375 K C 0.825 177.415 176.600 -0.016 0.000 1.076 375 K CA -0.850 55.448 56.287 0.020 0.000 0.884 375 K CB 1.478 33.987 32.500 0.015 0.000 1.394 375 K HN 0.298 nan 8.250 nan 0.000 0.476 376 E N 0.768 120.960 120.200 -0.012 0.000 2.136 376 E HA -0.307 4.043 4.350 0.000 0.000 0.202 376 E C 1.709 178.271 176.600 -0.063 0.000 1.019 376 E CA 2.264 58.649 56.400 -0.026 0.000 0.819 376 E CB -0.273 29.414 29.700 -0.022 0.000 0.739 376 E HN 0.617 nan 8.360 nan 0.000 0.458 377 A N 0.917 123.688 122.820 -0.081 0.000 1.858 377 A HA -0.254 4.066 4.320 0.000 0.000 0.216 377 A C 2.038 179.507 177.584 -0.192 0.000 1.190 377 A CA 1.856 53.825 52.037 -0.113 0.000 0.617 377 A CB -0.543 18.401 19.000 -0.092 0.000 0.827 377 A HN 0.142 nan 8.150 nan 0.000 0.443 378 E N 0.088 120.124 120.200 -0.272 0.000 2.110 378 E HA -0.017 4.333 4.350 0.000 0.000 0.193 378 E C 2.181 178.601 176.600 -0.301 0.000 0.988 378 E CA 1.334 57.447 56.400 -0.479 0.000 0.804 378 E CB -0.501 28.590 29.700 -1.015 0.000 0.745 378 E HN 0.582 nan 8.360 nan 0.000 0.458 379 A N 0.986 123.746 122.820 -0.100 0.000 1.930 379 A HA -0.204 4.116 4.320 0.000 0.000 0.217 379 A C 1.905 179.450 177.584 -0.065 0.000 1.175 379 A CA 1.515 53.561 52.037 0.015 0.000 0.627 379 A CB -0.279 18.759 19.000 0.063 0.000 0.815 379 A HN 0.087 nan 8.150 nan 0.000 0.443 380 K N -0.653 119.680 120.400 -0.111 0.000 2.097 380 K HA -0.156 4.164 4.320 0.000 0.000 0.205 380 K C 2.094 178.552 176.600 -0.237 0.000 1.050 380 K CA 1.479 57.692 56.287 -0.124 0.000 0.938 380 K CB -0.098 32.337 32.500 -0.107 0.000 0.718 380 K HN 0.685 nan 8.250 nan 0.000 0.442 381 E N 0.909 120.891 120.200 -0.362 0.000 2.106 381 E HA -0.190 4.161 4.350 0.000 0.000 0.192 381 E C 1.974 177.927 176.600 -1.079 0.000 0.984 381 E CA 0.625 56.634 56.400 -0.651 0.000 0.806 381 E CB 0.069 29.376 29.700 -0.656 0.000 0.750 381 E HN 0.090 nan 8.360 nan 0.000 0.458 382 L N 0.798 121.564 121.223 -0.762 0.000 2.027 382 L HA -0.042 4.298 4.340 0.000 0.000 0.206 382 L C 2.236 178.995 176.870 -0.184 0.000 1.074 382 L CA 2.217 56.763 54.840 -0.491 0.000 0.745 382 L CB -0.916 41.114 42.059 -0.047 0.000 0.898 382 L HN 0.155 nan 8.230 nan 0.000 0.433 383 A N -0.315 122.450 122.820 -0.092 0.000 1.917 383 A HA -0.133 4.187 4.320 0.000 0.000 0.219 383 A C 2.354 179.803 177.584 -0.226 0.000 1.182 383 A CA 1.798 53.848 52.037 0.021 0.000 0.633 383 A CB -1.681 17.395 19.000 0.127 0.000 0.819 383 A HN 0.559 nan 8.150 nan 0.000 0.448 384 G N -1.254 107.393 108.800 -0.254 0.000 2.459 384 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 384 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 384 G C 1.344 176.218 174.900 -0.044 0.000 1.183 384 G CA 1.013 45.991 45.100 -0.204 0.000 0.776 384 G HN 0.594 nan 8.290 nan 0.000 0.552 385 W N 0.762 122.024 121.300 -0.063 0.000 2.342 385 W HA 0.031 4.691 4.660 -0.000 0.000 0.297 385 W C 2.747 179.224 176.519 -0.070 0.000 1.213 385 W CA 0.687 58.004 57.345 -0.046 0.000 1.251 385 W CB -1.087 28.367 29.460 -0.009 0.000 1.136 385 W HN 0.226 nan 8.180 nan 0.000 0.526 386 M N -0.498 119.180 119.600 0.129 0.000 2.065 386 M HA -0.237 4.244 4.480 0.000 0.000 0.259 386 M C 2.148 178.368 176.300 -0.133 0.000 1.069 386 M CA 1.896 57.211 55.300 0.025 0.000 1.110 386 M CB -1.087 31.557 32.600 0.073 0.000 1.328 386 M HN -0.142 nan 8.290 nan 0.000 0.405 387 C N 0.573 119.675 119.300 -0.331 0.000 2.422 387 C HA -0.134 4.326 4.460 0.000 0.000 0.279 387 C C 2.187 177.135 174.990 -0.071 0.000 1.305 387 C CA 0.633 59.432 59.018 -0.364 0.000 1.757 387 C CB -1.188 26.303 27.740 -0.415 0.000 1.962 387 C HN 0.537 nan 8.230 nan 0.000 0.499 388 D N 0.688 121.082 120.400 -0.010 0.000 2.117 388 D HA -0.094 4.546 4.640 0.000 0.000 0.197 388 D C 2.203 178.526 176.300 0.038 0.000 0.987 388 D CA 1.096 55.122 54.000 0.042 0.000 0.829 388 D CB -0.394 40.456 40.800 0.082 0.000 0.961 388 D HN 0.293 nan 8.370 nan 0.000 0.460 389 V N 1.229 121.161 119.914 0.031 0.000 2.270 389 V HA -0.203 3.917 4.120 0.000 0.000 0.245 389 V C 2.701 178.817 176.094 0.037 0.000 1.043 389 V CA 1.111 63.428 62.300 0.027 0.000 1.014 389 V CB -0.528 31.310 31.823 0.026 0.000 0.645 389 V HN 0.180 nan 8.190 nan 0.000 0.447 390 L N -0.190 121.052 121.223 0.031 0.000 2.042 390 L HA -0.220 4.121 4.340 0.000 0.000 0.210 390 L C 2.421 179.379 176.870 0.146 0.000 1.076 390 L CA 1.658 56.550 54.840 0.086 0.000 0.749 390 L CB -0.872 41.219 42.059 0.053 0.000 0.893 390 L HN 0.350 nan 8.230 nan 0.000 0.432 391 D N -0.022 120.469 120.400 0.151 0.000 2.123 391 D HA -0.112 4.528 4.640 0.000 0.000 0.196 391 D C 1.107 177.451 176.300 0.072 0.000 0.992 391 D CA 1.365 55.442 54.000 0.127 0.000 0.833 391 D CB 0.020 40.881 40.800 0.102 0.000 0.954 391 D HN 0.224 nan 8.370 nan 0.000 0.455 392 S N 0.186 115.919 115.700 0.055 0.000 2.312 392 S HA 0.262 4.732 4.470 0.000 0.000 0.211 392 S C 1.228 175.847 174.600 0.032 0.000 1.315 392 S CA -0.362 57.859 58.200 0.036 0.000 1.267 392 S CB 0.487 63.702 63.200 0.025 0.000 1.072 392 S HN 0.168 nan 8.310 nan 0.000 0.490 393 I N 1.668 122.263 120.570 0.041 0.000 2.657 393 I HA -0.195 3.975 4.170 0.000 0.000 0.261 393 I C 1.320 177.452 176.117 0.024 0.000 1.212 393 I CA 1.295 62.616 61.300 0.035 0.000 1.453 393 I CB 0.025 38.052 38.000 0.045 0.000 1.092 393 I HN 0.484 nan 8.210 nan 0.000 0.452 394 N N -0.418 118.295 118.700 0.022 0.000 2.236 394 N HA -0.031 4.709 4.740 0.000 0.000 0.196 394 N C -0.032 175.484 175.510 0.011 0.000 1.114 394 N CA -0.159 52.900 53.050 0.016 0.000 0.859 394 N CB 0.361 38.857 38.487 0.016 0.000 0.982 394 N HN 0.179 nan 8.380 nan 0.000 0.493 395 D N 1.282 121.689 120.400 0.011 0.000 2.422 395 D HA 0.058 4.698 4.640 0.000 0.000 0.227 395 D C 0.975 177.275 176.300 0.000 0.000 1.190 395 D CA 0.169 54.172 54.000 0.005 0.000 0.905 395 D CB 0.925 41.728 40.800 0.006 0.000 1.034 395 D HN 0.350 nan 8.370 nan 0.000 0.507 396 E N 2.741 122.940 120.200 -0.001 0.000 2.265 396 E HA -0.130 4.220 4.350 0.000 0.000 0.196 396 E C 1.774 178.367 176.600 -0.012 0.000 0.996 396 E CA 1.322 57.719 56.400 -0.006 0.000 0.832 396 E CB -0.242 29.456 29.700 -0.003 0.000 0.756 396 E HN 0.599 nan 8.360 nan 0.000 0.491 397 A N 0.058 122.871 122.820 -0.011 0.000 1.970 397 A HA 0.183 4.503 4.320 0.000 0.000 0.216 397 A C 2.631 180.200 177.584 -0.024 0.000 1.170 397 A CA 1.300 53.327 52.037 -0.017 0.000 0.645 397 A CB -0.079 18.914 19.000 -0.013 0.000 0.816 397 A HN 0.404 nan 8.150 nan 0.000 0.447 398 V N 0.286 120.189 119.914 -0.018 0.000 2.323 398 V HA -0.214 3.906 4.120 0.000 0.000 0.244 398 V C 2.387 178.459 176.094 -0.037 0.000 1.041 398 V CA 1.839 64.126 62.300 -0.022 0.000 1.025 398 V CB -0.620 31.200 31.823 -0.006 0.000 0.656 398 V HN 0.563 nan 8.190 nan 0.000 0.451 399 I N -0.368 120.185 120.570 -0.028 0.000 2.226 399 I HA -0.195 3.975 4.170 0.000 0.000 0.245 399 I C 2.693 178.777 176.117 -0.055 0.000 1.100 399 I CA 1.301 62.580 61.300 -0.035 0.000 1.374 399 I CB -0.393 37.594 38.000 -0.021 0.000 1.057 399 I HN 0.313 nan 8.210 nan 0.000 0.413 400 E N 0.745 120.917 120.200 -0.048 0.000 2.077 400 E HA -0.231 4.119 4.350 0.000 0.000 0.193 400 E C 2.212 178.763 176.600 -0.082 0.000 0.989 400 E CA 1.006 57.374 56.400 -0.054 0.000 0.800 400 E CB -0.253 29.424 29.700 -0.038 0.000 0.746 400 E HN 0.387 nan 8.360 nan 0.000 0.452 401 R N 0.439 120.886 120.500 -0.088 0.000 2.073 401 R HA -0.128 4.212 4.340 0.000 0.000 0.234 401 R C 2.262 178.438 176.300 -0.207 0.000 1.134 401 R CA 1.144 57.171 56.100 -0.122 0.000 0.952 401 R CB -0.137 30.102 30.300 -0.100 0.000 0.850 401 R HN 0.105 nan 8.270 nan 0.000 0.433 402 I N 1.493 121.934 120.570 -0.216 0.000 2.252 402 I HA -0.250 3.920 4.170 0.000 0.000 0.245 402 I C 2.427 178.361 176.117 -0.306 0.000 1.102 402 I CA 1.278 62.375 61.300 -0.338 0.000 1.385 402 I CB -1.101 36.783 38.000 -0.194 0.000 1.064 402 I HN 0.275 nan 8.210 nan 0.000 0.414 403 K N 1.111 121.405 120.400 -0.176 0.000 2.074 403 K HA -0.190 4.130 4.320 0.000 0.000 0.209 403 K C 2.124 178.638 176.600 -0.142 0.000 1.048 403 K CA 1.791 58.000 56.287 -0.131 0.000 0.926 403 K CB -0.371 32.079 32.500 -0.082 0.000 0.713 403 K HN 0.369 nan 8.250 nan 0.000 0.444 404 G N 0.951 109.656 108.800 -0.159 0.000 2.422 404 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 404 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 404 G C 1.254 176.041 174.900 -0.189 0.000 1.146 404 G CA 0.727 45.744 45.100 -0.139 0.000 0.769 404 G HN 0.311 nan 8.290 nan 0.000 0.547 405 K N -0.100 120.080 120.400 -0.366 0.000 2.155 405 K HA 0.068 4.388 4.320 0.000 0.000 0.203 405 K C 2.518 178.890 176.600 -0.380 0.000 1.052 405 K CA 0.616 56.584 56.287 -0.532 0.000 0.948 405 K CB -0.056 31.694 32.500 -1.251 0.000 0.728 405 K HN 0.218 nan 8.250 nan 0.000 0.448 406 V N 1.795 121.538 119.914 -0.286 0.000 2.283 406 V HA -0.206 3.914 4.120 0.000 0.000 0.243 406 V C 2.164 178.304 176.094 0.077 0.000 1.039 406 V CA 1.482 63.788 62.300 0.009 0.000 1.016 406 V CB -0.361 31.471 31.823 0.016 0.000 0.650 406 V HN 0.268 nan 8.190 nan 0.000 0.449 407 L N 0.151 121.385 121.223 0.018 0.000 2.127 407 L HA -0.208 4.132 4.340 0.000 0.000 0.211 407 L C 2.432 179.342 176.870 0.068 0.000 1.089 407 L CA 1.852 56.723 54.840 0.051 0.000 0.757 407 L CB -0.606 41.465 42.059 0.021 0.000 0.899 407 L HN 0.505 nan 8.230 nan 0.000 0.434 408 D N 0.680 121.108 120.400 0.046 0.000 2.085 408 D HA -0.201 4.439 4.640 0.000 0.000 0.199 408 D C 2.196 178.583 176.300 0.146 0.000 0.981 408 D CA 1.151 55.192 54.000 0.068 0.000 0.834 408 D CB 0.170 40.988 40.800 0.030 0.000 0.992 408 D HN 0.340 nan 8.370 nan 0.000 0.457 409 I N 0.460 121.164 120.570 0.223 0.000 2.756 409 I HA -0.212 3.958 4.170 0.000 0.000 0.262 409 I C 2.115 178.493 176.117 0.436 0.000 1.225 409 I CA 0.488 61.996 61.300 0.348 0.000 1.472 409 I CB 0.046 38.293 38.000 0.413 0.000 1.094 409 I HN 0.149 nan 8.210 nan 0.000 0.454 410 C N 0.636 120.132 119.300 0.326 0.000 2.464 410 C HA 0.081 4.541 4.460 0.000 0.000 0.278 410 C C 2.906 178.022 174.990 0.211 0.000 1.375 410 C CA 0.852 60.043 59.018 0.289 0.000 1.761 410 C CB -1.029 26.833 27.740 0.204 0.000 1.944 410 C HN 0.664 nan 8.230 nan 0.000 0.509 411 A N 0.137 123.052 122.820 0.157 0.000 2.119 411 A HA -0.036 4.284 4.320 0.000 0.000 0.216 411 A C 2.108 179.729 177.584 0.062 0.000 1.152 411 A CA 0.886 52.977 52.037 0.091 0.000 0.708 411 A CB -0.308 18.730 19.000 0.063 0.000 0.805 411 A HN 0.666 nan 8.150 nan 0.000 0.460 412 R N -2.362 118.191 120.500 0.088 0.000 2.254 412 R HA 0.127 4.468 4.340 0.000 0.000 0.195 412 R C -0.581 175.547 176.300 -0.287 0.000 0.957 412 R CA 0.445 56.495 56.100 -0.083 0.000 1.024 412 R CB 0.148 30.398 30.300 -0.085 0.000 0.952 412 R HN 0.532 nan 8.270 nan 0.000 0.484 413 Y N 1.506 121.881 120.300 0.124 0.000 2.562 413 Y HA 0.289 4.839 4.550 0.000 0.000 0.363 413 Y C -2.237 173.707 175.900 0.074 0.000 0.991 413 Y CA -3.151 55.035 58.100 0.143 0.000 1.121 413 Y CB 0.691 39.347 38.460 0.325 0.000 1.159 413 Y HN -0.079 nan 8.280 nan 0.000 0.651 414 P HA 0.014 nan 4.420 nan 0.000 0.269 414 P C 0.869 178.120 177.300 -0.081 0.000 1.209 414 P CA 0.224 63.330 63.100 0.010 0.000 0.776 414 P CB 2.472 34.170 31.700 -0.003 0.000 0.876 415 V N 2.450 122.231 119.914 -0.223 0.000 2.255 415 V HA -0.124 3.996 4.120 0.000 0.000 0.243 415 V C 0.539 176.273 176.094 -0.600 0.000 1.038 415 V CA 1.689 63.653 62.300 -0.562 0.000 1.008 415 V CB -1.046 30.229 31.823 -0.913 0.000 0.645 415 V HN 0.454 nan 8.190 nan 0.000 0.449 416 Y N -0.735 119.477 120.300 -0.146 0.000 2.341 416 Y HA 0.746 5.296 4.550 0.000 0.000 0.338 416 Y C 0.171 176.040 175.900 -0.052 0.000 0.965 416 Y CA -0.403 57.645 58.100 -0.086 0.000 1.108 416 Y CB 1.349 39.761 38.460 -0.080 0.000 1.180 416 Y HN 0.182 nan 8.280 nan 0.000 0.458 417 A N 0.000 122.888 122.820 0.114 0.000 2.254 417 A HA 0.000 4.320 4.320 0.000 0.000 0.244 417 A CA 0.000 52.075 52.037 0.064 0.000 0.836 417 A CB 0.000 19.017 19.000 0.029 0.000 0.831 417 A HN 0.000 nan 8.150 nan 0.000 0.486