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 1k8k_1_E DATA FIRST_RESID 2 DATA SEQUENCE PAYHSSLMDP DTKLIGNMAL LPIRSQFKGP APRETKDTDI VDEAIYYFKA DATA SEQUENCE NVFFKNYEIK NEADRTLIYI TLYISECLKK LQKCNSKSQG EKEMYTLGIT DATA SEQUENCE NFPIPGEPGF PLNAIYAKPA NKQEDEVMRA YLQQLRQETG LRLCEKVFDP DATA SEQUENCE QNDKPSKWWT CFVKRQFMNK SLSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.910 177.300 -0.650 0.000 1.155 2 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 2 P CB 0.000 31.646 31.700 -0.090 0.000 0.726 3 A N 0.749 122.647 122.820 -1.536 0.000 2.550 3 A HA -0.051 4.268 4.320 -0.001 0.000 0.242 3 A C -0.716 176.366 177.584 -0.836 0.000 1.541 3 A CA 0.853 52.053 52.037 -1.395 0.000 1.562 3 A CB -0.681 17.672 19.000 -1.078 0.000 1.065 3 A HN 0.416 nan 8.150 nan 0.000 0.475 4 Y N 1.048 121.083 120.300 -0.441 0.000 2.328 4 Y HA 0.534 5.084 4.550 -0.000 0.000 0.337 4 Y C 0.650 176.348 175.900 -0.337 0.000 1.008 4 Y CA 0.072 57.860 58.100 -0.521 0.000 1.129 4 Y CB 1.548 39.256 38.460 -1.254 0.000 1.185 4 Y HN 0.754 nan 8.280 nan 0.000 0.476 5 H N -0.432 118.606 119.070 -0.053 0.000 2.533 5 H HA 0.377 4.933 4.556 0.000 0.000 0.343 5 H C -0.353 175.130 175.328 0.260 0.000 1.160 5 H CA -0.913 55.216 56.048 0.136 0.000 1.218 5 H CB 1.687 31.451 29.762 0.003 0.000 1.566 5 H HN 0.543 nan 8.280 nan 0.000 0.522 6 S N 0.284 116.215 115.700 0.386 0.000 2.564 6 S HA 0.108 4.577 4.470 -0.001 0.000 0.278 6 S C 0.745 175.493 174.600 0.246 0.000 1.333 6 S CA -0.111 58.286 58.200 0.329 0.000 1.048 6 S CB 0.152 63.500 63.200 0.247 0.000 0.900 6 S HN 0.737 nan 8.310 nan 0.000 0.505 7 S N 4.369 120.196 115.700 0.212 0.000 2.574 7 S HA 0.280 4.750 4.470 -0.001 0.000 0.242 7 S C 0.713 175.376 174.600 0.106 0.000 0.982 7 S CA -0.475 57.812 58.200 0.146 0.000 0.977 7 S CB -0.361 62.923 63.200 0.141 0.000 0.814 7 S HN 0.699 nan 8.310 nan 0.000 0.464 8 L N 0.237 121.525 121.223 0.108 0.000 2.640 8 L HA 0.469 4.808 4.340 -0.001 0.000 0.230 8 L C 0.708 177.620 176.870 0.070 0.000 1.123 8 L CA -0.220 54.668 54.840 0.080 0.000 0.900 8 L CB -0.210 41.896 42.059 0.079 0.000 1.146 8 L HN 0.350 nan 8.230 nan 0.000 0.484 9 M N 0.968 120.612 119.600 0.074 0.000 2.238 9 M HA 0.132 4.611 4.480 -0.001 0.000 0.350 9 M C -0.512 175.813 176.300 0.042 0.000 1.321 9 M CA 0.771 56.106 55.300 0.058 0.000 1.097 9 M CB 0.158 32.794 32.600 0.060 0.000 1.713 9 M HN -0.065 nan 8.290 nan 0.000 0.455 10 D N 5.702 126.120 120.400 0.031 0.000 2.340 10 D HA 0.377 5.017 4.640 -0.001 0.000 0.240 10 D C -2.039 174.269 176.300 0.014 0.000 1.001 10 D CA -1.327 52.686 54.000 0.022 0.000 0.888 10 D CB 2.037 42.848 40.800 0.019 0.000 1.310 10 D HN 0.325 nan 8.370 nan 0.000 0.474 11 P HA -0.058 nan 4.420 nan 0.000 0.225 11 P C 0.449 177.750 177.300 0.003 0.000 1.148 11 P CA 0.963 64.067 63.100 0.007 0.000 0.779 11 P CB 0.274 31.978 31.700 0.006 0.000 0.780 12 D N -3.387 117.015 120.400 0.003 0.000 2.431 12 D HA 0.027 4.667 4.640 -0.001 0.000 0.213 12 D C -0.165 176.132 176.300 -0.006 0.000 1.130 12 D CA 0.058 54.057 54.000 -0.002 0.000 0.834 12 D CB -0.556 40.243 40.800 -0.001 0.000 0.985 12 D HN -0.041 nan 8.370 nan 0.000 0.504 13 T N 1.985 116.537 114.554 -0.003 0.000 2.916 13 T HA 0.119 4.468 4.350 -0.001 0.000 0.303 13 T C 0.502 175.189 174.700 -0.023 0.000 1.025 13 T CA -0.076 62.019 62.100 -0.008 0.000 1.142 13 T CB 1.447 70.318 68.868 0.004 0.000 0.947 13 T HN -0.042 nan 8.240 nan 0.000 0.544 14 K N 2.376 122.750 120.400 -0.043 0.000 2.090 14 K HA 0.579 4.898 4.320 -0.001 0.000 0.249 14 K C -0.224 176.327 176.600 -0.081 0.000 0.995 14 K CA -0.642 55.609 56.287 -0.059 0.000 0.914 14 K CB 1.168 33.625 32.500 -0.071 0.000 1.057 14 K HN 0.466 nan 8.250 nan 0.000 0.462 15 L N 1.371 122.547 121.223 -0.080 0.000 2.346 15 L HA 0.486 4.825 4.340 -0.001 0.000 0.274 15 L C -0.431 176.375 176.870 -0.107 0.000 1.007 15 L CA -1.191 53.598 54.840 -0.085 0.000 0.818 15 L CB 1.544 43.573 42.059 -0.050 0.000 1.284 15 L HN 0.400 nan 8.230 nan 0.000 0.424 16 I N 2.575 123.070 120.570 -0.125 0.000 2.428 16 I HA 0.697 4.867 4.170 -0.001 0.000 0.279 16 I C 0.487 176.570 176.117 -0.056 0.000 1.040 16 I CA 0.507 61.740 61.300 -0.111 0.000 1.171 16 I CB 0.165 38.061 38.000 -0.174 0.000 1.312 16 I HN 0.815 nan 8.210 nan 0.000 0.470 17 G N 6.585 115.361 108.800 -0.039 0.000 2.523 17 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.271 17 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.271 17 G C 0.328 175.218 174.900 -0.016 0.000 1.146 17 G CA 0.428 45.517 45.100 -0.018 0.000 0.961 17 G HN 1.136 nan 8.290 nan 0.000 0.549 18 N N 0.698 119.393 118.700 -0.008 0.000 2.275 18 N HA 0.305 5.045 4.740 -0.001 0.000 0.236 18 N C 0.527 176.014 175.510 -0.039 0.000 1.154 18 N CA 0.044 53.079 53.050 -0.024 0.000 0.866 18 N CB 0.082 38.553 38.487 -0.026 0.000 1.093 18 N HN 0.658 nan 8.380 nan 0.000 0.515 19 M N 0.690 120.281 119.600 -0.014 0.000 2.367 19 M HA 0.492 4.972 4.480 -0.001 0.000 0.339 19 M C -0.136 176.163 176.300 -0.002 0.000 1.177 19 M CA -0.809 54.501 55.300 0.017 0.000 1.068 19 M CB 1.855 34.508 32.600 0.088 0.000 1.602 19 M HN 0.107 nan 8.290 nan 0.000 0.457 20 A N 2.950 125.791 122.820 0.035 0.000 2.302 20 A HA 0.366 4.686 4.320 -0.001 0.000 0.295 20 A C -0.362 177.202 177.584 -0.033 0.000 1.235 20 A CA -0.514 51.529 52.037 0.011 0.000 0.876 20 A CB -0.130 18.903 19.000 0.055 0.000 1.133 20 A HN 0.792 nan 8.150 nan 0.000 0.533 21 L N 4.588 125.696 121.223 -0.191 0.000 2.388 21 L HA 0.175 4.515 4.340 -0.001 0.000 0.252 21 L C -0.547 176.215 176.870 -0.179 0.000 1.357 21 L CA -0.019 54.541 54.840 -0.466 0.000 1.214 21 L CB -0.645 41.152 42.059 -0.437 0.000 1.392 21 L HN 0.533 nan 8.230 nan 0.000 0.432 22 L N 4.941 126.201 121.223 0.060 0.000 2.395 22 L HA 0.466 4.806 4.340 -0.001 0.000 0.269 22 L C -1.866 175.108 176.870 0.172 0.000 1.133 22 L CA -2.207 52.711 54.840 0.128 0.000 0.812 22 L CB 0.258 42.416 42.059 0.165 0.000 1.125 22 L HN 0.305 nan 8.230 nan 0.000 0.452 23 P HA 0.385 nan 4.420 nan 0.000 0.274 23 P C -0.788 176.572 177.300 0.099 0.000 1.231 23 P CA -0.202 62.956 63.100 0.097 0.000 0.790 23 P CB 0.723 32.457 31.700 0.055 0.000 0.951 24 I N -2.252 118.373 120.570 0.092 0.000 3.174 24 I HA 0.656 4.825 4.170 -0.001 0.000 0.313 24 I C -0.574 175.574 176.117 0.053 0.000 1.155 24 I CA -1.795 59.545 61.300 0.067 0.000 0.977 24 I CB 2.669 40.707 38.000 0.064 0.000 1.248 24 I HN 0.039 nan 8.210 nan 0.000 0.453 25 R N 2.184 122.708 120.500 0.039 0.000 2.215 25 R HA 0.681 5.020 4.340 -0.001 0.000 0.336 25 R C -0.950 175.373 176.300 0.039 0.000 0.996 25 R CA 0.028 56.145 56.100 0.029 0.000 0.847 25 R CB 0.867 31.175 30.300 0.015 0.000 1.127 25 R HN 0.835 nan 8.270 nan 0.000 0.465 26 S N 2.142 117.865 115.700 0.038 0.000 2.565 26 S HA 0.125 4.594 4.470 -0.001 0.000 0.274 26 S C -0.342 174.258 174.600 -0.001 0.000 1.144 26 S CA -0.667 57.564 58.200 0.050 0.000 0.849 26 S CB 1.811 65.095 63.200 0.140 0.000 1.103 26 S HN 0.755 nan 8.310 nan 0.000 0.455 27 Q N 1.338 121.074 119.800 -0.107 0.000 2.356 27 Q HA 0.261 4.601 4.340 -0.001 0.000 0.205 27 Q C -0.524 175.368 176.000 -0.181 0.000 0.901 27 Q CA 0.233 55.935 55.803 -0.169 0.000 0.938 27 Q CB 0.261 28.844 28.738 -0.258 0.000 1.081 27 Q HN 0.656 nan 8.270 nan 0.000 0.517 28 F N 2.015 121.978 119.950 0.021 0.000 2.459 28 F HA 0.075 4.602 4.527 -0.001 0.000 0.346 28 F C 0.866 176.678 175.800 0.021 0.000 1.128 28 F CA -0.130 57.884 58.000 0.024 0.000 1.268 28 F CB 0.556 39.565 39.000 0.015 0.000 1.161 28 F HN -0.249 nan 8.300 nan 0.000 0.583 29 K N 1.441 121.979 120.400 0.229 0.000 2.202 29 K HA 0.640 4.959 4.320 -0.001 0.000 0.264 29 K C 0.204 176.878 176.600 0.123 0.000 1.010 29 K CA -0.064 56.303 56.287 0.134 0.000 0.940 29 K CB 0.894 33.456 32.500 0.103 0.000 0.983 29 K HN 0.872 nan 8.250 nan 0.000 0.475 30 G N 1.103 109.961 108.800 0.096 0.000 2.353 30 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.308 30 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.308 30 G C -2.696 172.268 174.900 0.106 0.000 1.418 30 G CA -0.955 44.204 45.100 0.099 0.000 0.966 30 G HN 0.401 nan 8.290 nan 0.000 0.638 31 P HA 0.333 nan 4.420 nan 0.000 0.253 31 P C 0.809 178.162 177.300 0.089 0.000 1.281 31 P CA 0.889 64.034 63.100 0.076 0.000 0.792 31 P CB 0.154 31.873 31.700 0.032 0.000 1.193 32 A N 1.950 124.894 122.820 0.207 0.000 2.488 32 A HA 0.399 4.719 4.320 -0.001 0.000 0.249 32 A C -2.075 175.576 177.584 0.110 0.000 1.083 32 A CA -1.068 51.110 52.037 0.235 0.000 0.768 32 A CB -0.825 18.376 19.000 0.336 0.000 1.017 32 A HN 0.107 nan 8.150 nan 0.000 0.496 33 P HA 0.141 nan 4.420 nan 0.000 0.270 33 P C -0.378 176.954 177.300 0.053 0.000 1.227 33 P CA -0.045 63.079 63.100 0.041 0.000 0.788 33 P CB 0.415 32.128 31.700 0.021 0.000 0.926 34 R N 1.160 121.682 120.500 0.037 0.000 2.340 34 R HA 0.234 4.573 4.340 -0.001 0.000 0.300 34 R C 0.275 176.592 176.300 0.029 0.000 1.069 34 R CA -0.391 55.728 56.100 0.033 0.000 0.984 34 R CB 0.308 30.621 30.300 0.022 0.000 1.003 34 R HN 0.435 nan 8.270 nan 0.000 0.459 35 E N 1.419 121.637 120.200 0.030 0.000 2.259 35 E HA 0.042 4.392 4.350 -0.001 0.000 0.281 35 E C 0.432 177.041 176.600 0.014 0.000 1.027 35 E CA -0.199 56.215 56.400 0.024 0.000 0.838 35 E CB 1.183 30.899 29.700 0.027 0.000 1.066 35 E HN 0.632 nan 8.360 nan 0.000 0.401 36 T N 0.979 115.539 114.554 0.011 0.000 3.039 36 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 36 T C 0.582 175.284 174.700 0.002 0.000 1.052 36 T CA 0.070 62.174 62.100 0.006 0.000 1.125 36 T CB -0.008 68.863 68.868 0.005 0.000 0.908 36 T HN 0.254 nan 8.240 nan 0.000 0.473 37 K N 2.066 122.467 120.400 0.003 0.000 2.159 37 K HA 0.131 4.451 4.320 -0.001 0.000 0.242 37 K C 0.718 177.314 176.600 -0.007 0.000 1.043 37 K CA 0.442 56.727 56.287 -0.002 0.000 0.856 37 K CB 0.203 32.702 32.500 -0.001 0.000 1.072 37 K HN 0.319 nan 8.250 nan 0.000 0.514 38 D N -1.123 119.268 120.400 -0.015 0.000 2.340 38 D HA -0.022 4.618 4.640 -0.001 0.000 0.220 38 D C -0.174 176.108 176.300 -0.031 0.000 1.039 38 D CA 0.136 54.123 54.000 -0.021 0.000 0.866 38 D CB 0.101 40.886 40.800 -0.025 0.000 0.913 38 D HN 0.354 nan 8.370 nan 0.000 0.523 39 T N -0.766 113.769 114.554 -0.032 0.000 2.896 39 T HA 0.597 4.946 4.350 -0.001 0.000 0.297 39 T C -1.126 173.561 174.700 -0.022 0.000 1.108 39 T CA -0.971 61.103 62.100 -0.043 0.000 1.004 39 T CB 2.368 71.190 68.868 -0.076 0.000 1.159 39 T HN 0.204 nan 8.240 nan 0.000 0.499 40 D N -0.520 119.869 120.400 -0.019 0.000 2.664 40 D HA 0.376 5.015 4.640 -0.001 0.000 0.292 40 D C 0.807 177.112 176.300 0.009 0.000 1.214 40 D CA -0.968 53.036 54.000 0.007 0.000 0.932 40 D CB 0.335 41.148 40.800 0.021 0.000 1.420 40 D HN 0.348 nan 8.370 nan 0.000 0.471 41 I N 0.359 120.952 120.570 0.038 0.000 2.248 41 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 41 I C 1.623 177.758 176.117 0.031 0.000 1.107 41 I CA 1.525 62.856 61.300 0.052 0.000 1.373 41 I CB -0.090 37.965 38.000 0.091 0.000 1.055 41 I HN 0.420 nan 8.210 nan 0.000 0.418 42 V N 0.614 120.538 119.914 0.016 0.000 2.358 42 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 42 V C 2.156 178.244 176.094 -0.010 0.000 1.047 42 V CA 2.135 64.436 62.300 0.001 0.000 1.035 42 V CB -0.840 30.978 31.823 -0.007 0.000 0.658 42 V HN 0.418 nan 8.190 nan 0.000 0.452 43 D N -0.422 119.966 120.400 -0.020 0.000 2.144 43 D HA -0.192 4.447 4.640 -0.001 0.000 0.199 43 D C 2.123 178.393 176.300 -0.049 0.000 0.984 43 D CA 1.238 55.218 54.000 -0.034 0.000 0.834 43 D CB -0.008 40.757 40.800 -0.060 0.000 0.955 43 D HN 0.543 nan 8.370 nan 0.000 0.465 44 E N 0.519 120.671 120.200 -0.080 0.000 2.051 44 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 44 E C 2.087 178.610 176.600 -0.129 0.000 0.991 44 E CA 0.837 57.129 56.400 -0.180 0.000 0.799 44 E CB 0.071 29.708 29.700 -0.104 0.000 0.748 44 E HN 0.142 nan 8.360 nan 0.000 0.449 45 A N 0.915 123.737 122.820 0.003 0.000 1.902 45 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 45 A C 2.107 179.746 177.584 0.091 0.000 1.181 45 A CA 1.126 53.201 52.037 0.063 0.000 0.623 45 A CB -0.540 18.485 19.000 0.042 0.000 0.818 45 A HN 0.254 nan 8.150 nan 0.000 0.443 46 I N -2.164 118.443 120.570 0.061 0.000 2.315 46 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 46 I C 2.431 178.673 176.117 0.209 0.000 1.117 46 I CA 1.369 62.735 61.300 0.109 0.000 1.404 46 I CB -0.292 37.732 38.000 0.039 0.000 1.071 46 I HN 0.522 nan 8.210 nan 0.000 0.419 47 Y N 0.717 120.996 120.300 -0.035 0.000 2.200 47 Y HA -0.264 4.285 4.550 -0.002 0.000 0.290 47 Y C 2.150 178.039 175.900 -0.018 0.000 1.137 47 Y CA 1.583 59.633 58.100 -0.084 0.000 1.163 47 Y CB -0.316 37.978 38.460 -0.277 0.000 0.988 47 Y HN 0.096 nan 8.280 nan 0.000 0.518 48 Y N -1.302 118.972 120.300 -0.044 0.000 2.519 48 Y HA -0.077 4.472 4.550 -0.001 0.000 0.287 48 Y C 2.148 177.970 175.900 -0.131 0.000 1.128 48 Y CA 0.000 57.979 58.100 -0.202 0.000 1.282 48 Y CB -1.375 37.054 38.460 -0.051 0.000 1.027 48 Y HN 0.256 nan 8.280 nan 0.000 0.551 49 F N 1.591 121.520 119.950 -0.034 0.000 2.063 49 F HA -0.316 4.211 4.527 -0.001 0.000 0.298 49 F C 2.100 177.761 175.800 -0.232 0.000 1.109 49 F CA 2.009 59.929 58.000 -0.134 0.000 1.212 49 F CB -0.265 38.684 39.000 -0.086 0.000 0.973 49 F HN -0.120 nan 8.300 nan 0.000 0.480 50 K N -0.127 120.057 120.400 -0.361 0.000 2.160 50 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 50 K C 2.160 178.678 176.600 -0.137 0.000 1.047 50 K CA 1.168 57.112 56.287 -0.571 0.000 0.930 50 K CB -0.449 31.810 32.500 -0.400 0.000 0.720 50 K HN 0.440 nan 8.250 nan 0.000 0.450 51 A N 1.446 124.255 122.820 -0.018 0.000 1.871 51 A HA -0.068 4.251 4.320 -0.001 0.000 0.211 51 A C 1.799 179.638 177.584 0.425 0.000 1.207 51 A CA 0.801 53.001 52.037 0.271 0.000 0.620 51 A CB -0.359 18.790 19.000 0.249 0.000 0.860 51 A HN 0.138 nan 8.150 nan 0.000 0.450 52 N N 0.320 119.157 118.700 0.228 0.000 2.137 52 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 52 N C 1.578 177.281 175.510 0.321 0.000 1.017 52 N CA 1.444 54.648 53.050 0.257 0.000 0.859 52 N CB -0.590 37.851 38.487 -0.077 0.000 1.002 52 N HN 0.215 nan 8.380 nan 0.000 0.428 53 V N -0.007 119.816 119.914 -0.151 0.000 2.867 53 V HA -0.144 3.975 4.120 -0.001 0.000 0.260 53 V C 1.306 177.371 176.094 -0.049 0.000 1.099 53 V CA 1.238 63.392 62.300 -0.243 0.000 1.122 53 V CB -0.539 30.694 31.823 -0.983 0.000 0.708 53 V HN 0.154 nan 8.190 nan 0.000 0.490 54 F N -1.132 118.901 119.950 0.139 0.000 2.512 54 F HA 0.201 4.727 4.527 -0.002 0.000 0.296 54 F C 0.998 176.813 175.800 0.025 0.000 1.110 54 F CA 0.047 58.081 58.000 0.055 0.000 1.446 54 F CB -0.192 38.786 39.000 -0.036 0.000 1.092 54 F HN 0.061 nan 8.300 nan 0.000 0.554 55 F N 0.676 120.795 119.950 0.281 0.000 2.518 55 F HA 0.116 4.642 4.527 -0.000 0.000 0.359 55 F C 1.359 177.191 175.800 0.054 0.000 1.118 55 F CA 0.134 58.248 58.000 0.189 0.000 1.287 55 F CB 0.594 39.748 39.000 0.257 0.000 1.132 55 F HN -0.320 nan 8.300 nan 0.000 0.587 56 K N 0.834 121.327 120.400 0.154 0.000 2.313 56 K HA 0.168 4.488 4.320 -0.001 0.000 0.197 56 K C -0.230 176.382 176.600 0.019 0.000 1.061 56 K CA 0.478 56.785 56.287 0.033 0.000 0.980 56 K CB 0.158 32.668 32.500 0.017 0.000 0.888 56 K HN 0.409 nan 8.250 nan 0.000 0.502 57 N N -0.373 118.398 118.700 0.118 0.000 2.335 57 N HA 0.211 4.951 4.740 -0.001 0.000 0.304 57 N C -1.557 174.067 175.510 0.190 0.000 1.135 57 N CA -0.443 52.671 53.050 0.107 0.000 0.817 57 N CB 1.802 40.346 38.487 0.096 0.000 1.294 57 N HN -0.097 nan 8.380 nan 0.000 0.497 58 Y N 0.060 120.356 120.300 -0.005 0.000 2.323 58 Y HA 0.099 4.649 4.550 -0.001 0.000 0.322 58 Y C -0.687 175.262 175.900 0.081 0.000 1.133 58 Y CA -0.660 57.453 58.100 0.022 0.000 1.093 58 Y CB 1.250 39.684 38.460 -0.043 0.000 1.203 58 Y HN 0.485 nan 8.280 nan 0.000 0.427 59 E N 6.879 127.028 120.200 -0.085 0.000 2.223 59 E HA 0.269 4.619 4.350 -0.001 0.000 0.282 59 E C -0.729 175.934 176.600 0.104 0.000 1.046 59 E CA -0.366 56.039 56.400 0.008 0.000 0.857 59 E CB 0.619 30.269 29.700 -0.082 0.000 1.055 59 E HN 0.655 nan 8.360 nan 0.000 0.409 60 I N 6.392 127.058 120.570 0.160 0.000 2.329 60 I HA -0.008 4.161 4.170 -0.001 0.000 0.295 60 I C 1.013 177.192 176.117 0.104 0.000 1.109 60 I CA 0.203 61.619 61.300 0.194 0.000 1.297 60 I CB 0.506 38.591 38.000 0.141 0.000 1.433 60 I HN 0.590 nan 8.210 nan 0.000 0.509 61 K N 3.676 124.147 120.400 0.119 0.000 2.202 61 K HA 0.116 4.436 4.320 -0.001 0.000 0.201 61 K C 0.698 177.329 176.600 0.053 0.000 1.051 61 K CA 0.452 56.756 56.287 0.029 0.000 0.977 61 K CB 0.283 32.748 32.500 -0.058 0.000 0.792 61 K HN 0.481 nan 8.250 nan 0.000 0.469 62 N N 0.028 118.789 118.700 0.102 0.000 2.405 62 N HA 0.032 4.771 4.740 -0.001 0.000 0.285 62 N C -0.027 175.529 175.510 0.077 0.000 1.262 62 N CA -0.123 52.975 53.050 0.081 0.000 0.773 62 N CB 1.859 40.403 38.487 0.094 0.000 1.490 62 N HN -0.023 nan 8.380 nan 0.000 0.486 63 E N -0.128 120.100 120.200 0.048 0.000 2.418 63 E HA -0.027 4.322 4.350 -0.001 0.000 0.197 63 E C 1.042 177.678 176.600 0.060 0.000 1.026 63 E CA 0.395 56.812 56.400 0.028 0.000 0.862 63 E CB -0.060 29.644 29.700 0.007 0.000 0.799 63 E HN 0.521 nan 8.360 nan 0.000 0.518 64 A N 2.079 124.954 122.820 0.091 0.000 1.929 64 A HA -0.144 4.175 4.320 -0.001 0.000 0.216 64 A C 1.736 179.416 177.584 0.160 0.000 1.176 64 A CA 1.305 53.416 52.037 0.123 0.000 0.628 64 A CB -0.158 18.918 19.000 0.127 0.000 0.816 64 A HN 0.025 nan 8.150 nan 0.000 0.444 65 D N -0.185 120.327 120.400 0.187 0.000 2.144 65 D HA -0.115 4.525 4.640 -0.001 0.000 0.199 65 D C 2.117 178.530 176.300 0.189 0.000 0.984 65 D CA 0.918 55.070 54.000 0.253 0.000 0.834 65 D CB -0.324 40.707 40.800 0.385 0.000 0.955 65 D HN 0.410 nan 8.370 nan 0.000 0.465 66 R N 0.061 120.624 120.500 0.105 0.000 2.096 66 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 66 R C 2.207 178.644 176.300 0.229 0.000 1.127 66 R CA 1.324 57.433 56.100 0.016 0.000 0.968 66 R CB -0.305 29.824 30.300 -0.285 0.000 0.861 66 R HN 0.152 nan 8.270 nan 0.000 0.440 67 T N 1.567 116.242 114.554 0.203 0.000 2.812 67 T HA -0.093 4.256 4.350 -0.001 0.000 0.264 67 T C 1.700 176.541 174.700 0.236 0.000 1.042 67 T CA 0.760 63.009 62.100 0.249 0.000 1.140 67 T CB -0.196 68.807 68.868 0.224 0.000 0.870 67 T HN 0.074 nan 8.240 nan 0.000 0.445 68 L N 1.207 122.541 121.223 0.185 0.000 2.042 68 L HA -0.015 4.324 4.340 -0.001 0.000 0.210 68 L C 2.083 179.002 176.870 0.081 0.000 1.076 68 L CA 1.547 56.469 54.840 0.136 0.000 0.749 68 L CB -0.701 41.449 42.059 0.153 0.000 0.893 68 L HN 0.267 nan 8.230 nan 0.000 0.432 69 I N -1.928 118.713 120.570 0.118 0.000 2.202 69 I HA -0.333 3.836 4.170 -0.001 0.000 0.242 69 I C 2.349 178.588 176.117 0.204 0.000 1.091 69 I CA 1.566 62.948 61.300 0.136 0.000 1.368 69 I CB -0.426 37.730 38.000 0.259 0.000 1.058 69 I HN 0.335 nan 8.210 nan 0.000 0.410 70 Y N 1.595 122.020 120.300 0.208 0.000 2.128 70 Y HA -0.286 4.264 4.550 -0.001 0.000 0.284 70 Y C 2.330 178.269 175.900 0.064 0.000 1.154 70 Y CA 1.856 60.047 58.100 0.151 0.000 1.149 70 Y CB -0.223 38.347 38.460 0.184 0.000 0.976 70 Y HN 0.042 nan 8.280 nan 0.000 0.505 71 I N -0.835 119.838 120.570 0.171 0.000 2.286 71 I HA -0.322 3.848 4.170 -0.001 0.000 0.248 71 I C 2.229 178.329 176.117 -0.029 0.000 1.115 71 I CA 1.712 63.053 61.300 0.068 0.000 1.392 71 I CB -0.698 37.351 38.000 0.082 0.000 1.065 71 I HN 0.208 nan 8.210 nan 0.000 0.418 72 T N 1.361 115.879 114.554 -0.060 0.000 2.674 72 T HA -0.143 4.206 4.350 -0.001 0.000 0.265 72 T C 1.957 176.628 174.700 -0.049 0.000 1.039 72 T CA 1.357 63.397 62.100 -0.100 0.000 1.150 72 T CB -0.410 68.178 68.868 -0.467 0.000 0.864 72 T HN 0.238 nan 8.240 nan 0.000 0.427 73 L N -0.399 120.789 121.223 -0.058 0.000 2.079 73 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 73 L C 2.412 179.173 176.870 -0.181 0.000 1.081 73 L CA 1.431 56.230 54.840 -0.068 0.000 0.752 73 L CB -0.549 41.434 42.059 -0.126 0.000 0.896 73 L HN 0.260 nan 8.230 nan 0.000 0.433 74 Y N 0.535 120.587 120.300 -0.413 0.000 2.242 74 Y HA -0.178 4.371 4.550 -0.001 0.000 0.291 74 Y C 2.353 178.048 175.900 -0.341 0.000 1.137 74 Y CA 1.044 58.863 58.100 -0.469 0.000 1.181 74 Y CB -0.183 37.975 38.460 -0.503 0.000 0.989 74 Y HN 0.008 nan 8.280 nan 0.000 0.527 75 I N -0.797 119.547 120.570 -0.378 0.000 2.248 75 I HA -0.406 3.763 4.170 -0.001 0.000 0.248 75 I C 2.419 178.223 176.117 -0.521 0.000 1.107 75 I CA 1.714 62.682 61.300 -0.553 0.000 1.373 75 I CB -0.525 37.042 38.000 -0.723 0.000 1.055 75 I HN 0.120 nan 8.210 nan 0.000 0.418 76 S N 0.179 115.698 115.700 -0.300 0.000 2.368 76 S HA -0.173 4.296 4.470 -0.001 0.000 0.225 76 S C 1.892 176.372 174.600 -0.200 0.000 1.030 76 S CA 1.167 59.296 58.200 -0.119 0.000 0.999 76 S CB -0.238 62.982 63.200 0.033 0.000 0.844 76 S HN 0.427 nan 8.310 nan 0.000 0.459 77 E N 0.718 120.724 120.200 -0.323 0.000 2.110 77 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 77 E C 2.336 178.727 176.600 -0.348 0.000 0.988 77 E CA 0.811 57.026 56.400 -0.308 0.000 0.804 77 E CB -0.626 28.835 29.700 -0.398 0.000 0.745 77 E HN 0.514 nan 8.360 nan 0.000 0.458 78 C N 0.763 119.729 119.300 -0.557 0.000 2.453 78 C HA -0.065 4.394 4.460 -0.001 0.000 0.277 78 C C 2.873 177.712 174.990 -0.252 0.000 1.262 78 C CA 0.297 59.055 59.018 -0.434 0.000 1.718 78 C CB -1.174 26.247 27.740 -0.533 0.000 2.031 78 C HN 0.370 nan 8.230 nan 0.000 0.480 79 L N 0.541 121.624 121.223 -0.234 0.000 2.079 79 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 79 L C 2.562 179.395 176.870 -0.062 0.000 1.081 79 L CA 1.470 56.241 54.840 -0.114 0.000 0.752 79 L CB -0.632 41.412 42.059 -0.025 0.000 0.896 79 L HN 0.308 nan 8.230 nan 0.000 0.433 80 K N 0.259 120.621 120.400 -0.065 0.000 2.063 80 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 80 K C 2.123 178.709 176.600 -0.025 0.000 1.048 80 K CA 1.516 57.784 56.287 -0.030 0.000 0.928 80 K CB 0.013 32.499 32.500 -0.022 0.000 0.713 80 K HN -0.008 nan 8.250 nan 0.000 0.442 81 K N -0.331 120.046 120.400 -0.039 0.000 2.076 81 K HA 0.048 4.368 4.320 -0.001 0.000 0.204 81 K C 1.603 178.200 176.600 -0.005 0.000 1.051 81 K CA 0.591 56.869 56.287 -0.014 0.000 0.949 81 K CB -0.130 32.364 32.500 -0.010 0.000 0.726 81 K HN -0.064 nan 8.250 nan 0.000 0.443 82 L N 1.650 122.856 121.223 -0.029 0.000 2.265 82 L HA -0.127 4.213 4.340 -0.001 0.000 0.215 82 L C 2.280 179.133 176.870 -0.029 0.000 1.117 82 L CA 1.503 56.338 54.840 -0.009 0.000 0.782 82 L CB -0.673 41.341 42.059 -0.075 0.000 0.914 82 L HN 0.326 nan 8.230 nan 0.000 0.441 83 Q N -0.077 119.704 119.800 -0.031 0.000 2.061 83 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 83 Q C 0.276 176.269 176.000 -0.011 0.000 0.984 83 Q CA 1.364 57.150 55.803 -0.028 0.000 0.846 83 Q CB 0.229 28.957 28.738 -0.016 0.000 0.902 83 Q HN 0.160 nan 8.270 nan 0.000 0.421 84 K N 1.266 121.671 120.400 0.008 0.000 2.385 84 K HA 0.239 4.558 4.320 -0.001 0.000 0.229 84 K C -0.841 175.786 176.600 0.046 0.000 1.089 84 K CA -0.116 56.184 56.287 0.021 0.000 1.060 84 K CB 0.431 32.940 32.500 0.016 0.000 1.698 84 K HN 0.338 nan 8.250 nan 0.000 0.469 85 C N -0.876 118.467 119.300 0.072 0.000 3.285 85 C HA 0.535 4.995 4.460 -0.001 0.000 0.325 85 C C -0.966 174.113 174.990 0.148 0.000 1.304 85 C CA -1.155 57.931 59.018 0.114 0.000 1.319 85 C CB 1.002 28.843 27.740 0.169 0.000 1.640 85 C HN 0.584 nan 8.230 nan 0.000 0.477 86 N N 1.745 120.523 118.700 0.130 0.000 2.791 86 N HA 0.650 5.389 4.740 -0.001 0.000 0.265 86 N C -0.970 174.601 175.510 0.102 0.000 1.580 86 N CA 0.370 53.496 53.050 0.127 0.000 0.809 86 N CB 1.218 39.749 38.487 0.073 0.000 1.178 86 N HN 1.343 nan 8.380 nan 0.000 0.499 87 S N -1.682 114.095 115.700 0.129 0.000 2.866 87 S HA 0.018 4.488 4.470 -0.001 0.000 0.267 87 S C 0.178 174.485 174.600 -0.488 0.000 0.760 87 S CA -0.990 57.168 58.200 -0.070 0.000 0.946 87 S CB 0.510 63.675 63.200 -0.058 0.000 1.191 87 S HN 0.253 nan 8.310 nan 0.000 0.521 88 K N 1.349 121.341 120.400 -0.682 0.000 2.097 88 K HA -0.122 4.198 4.320 -0.001 0.000 0.206 88 K C 2.236 178.535 176.600 -0.502 0.000 1.049 88 K CA 2.189 57.879 56.287 -0.994 0.000 0.933 88 K CB -0.485 31.698 32.500 -0.529 0.000 0.717 88 K HN 0.775 nan 8.250 nan 0.000 0.442 89 S N 0.589 116.131 115.700 -0.265 0.000 2.343 89 S HA -0.273 4.196 4.470 -0.001 0.000 0.219 89 S C 2.144 176.694 174.600 -0.083 0.000 1.033 89 S CA 1.326 59.451 58.200 -0.126 0.000 1.014 89 S CB -0.681 62.472 63.200 -0.079 0.000 0.915 89 S HN 0.458 nan 8.310 nan 0.000 0.435 90 Q N 1.680 121.430 119.800 -0.084 0.000 2.096 90 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 90 Q C 2.281 178.283 176.000 0.002 0.000 0.982 90 Q CA 1.828 57.618 55.803 -0.022 0.000 0.850 90 Q CB -1.030 27.706 28.738 -0.004 0.000 0.901 90 Q HN 0.713 nan 8.270 nan 0.000 0.422 91 G N 0.434 109.198 108.800 -0.060 0.000 2.450 91 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 91 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 91 G C 1.051 175.964 174.900 0.022 0.000 1.130 91 G CA 0.915 46.028 45.100 0.022 0.000 0.760 91 G HN 0.496 nan 8.290 nan 0.000 0.557 92 E N 0.153 120.360 120.200 0.011 0.000 2.150 92 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 92 E C 2.499 179.341 176.600 0.403 0.000 0.985 92 E CA 0.671 57.142 56.400 0.118 0.000 0.814 92 E CB 0.050 29.894 29.700 0.239 0.000 0.752 92 E HN 0.194 nan 8.360 nan 0.000 0.466 93 K N 1.006 121.616 120.400 0.350 0.000 2.031 93 K HA -0.114 4.205 4.320 -0.001 0.000 0.205 93 K C 2.002 178.769 176.600 0.278 0.000 1.049 93 K CA 1.065 57.571 56.287 0.365 0.000 0.939 93 K CB -0.219 32.353 32.500 0.121 0.000 0.717 93 K HN 0.123 nan 8.250 nan 0.000 0.438 94 E N 0.443 120.733 120.200 0.150 0.000 2.160 94 E HA -0.155 4.194 4.350 -0.001 0.000 0.195 94 E C 1.893 178.542 176.600 0.082 0.000 0.991 94 E CA 1.163 57.623 56.400 0.099 0.000 0.810 94 E CB -0.092 29.649 29.700 0.068 0.000 0.742 94 E HN 0.069 nan 8.360 nan 0.000 0.466 95 M N -0.903 118.718 119.600 0.035 0.000 2.254 95 M HA -0.069 4.410 4.480 -0.001 0.000 0.265 95 M C 1.178 177.423 176.300 -0.091 0.000 1.066 95 M CA 1.356 56.613 55.300 -0.072 0.000 1.123 95 M CB -0.021 32.463 32.600 -0.194 0.000 1.388 95 M HN 0.135 nan 8.290 nan 0.000 0.425 96 Y N -0.790 119.528 120.300 0.029 0.000 2.145 96 Y HA -0.222 4.328 4.550 -0.001 0.000 0.286 96 Y C 2.471 178.385 175.900 0.023 0.000 1.145 96 Y CA 1.956 60.069 58.100 0.021 0.000 1.148 96 Y CB -1.432 37.058 38.460 0.050 0.000 0.981 96 Y HN 0.181 nan 8.280 nan 0.000 0.507 97 T N 1.151 115.827 114.554 0.202 0.000 2.652 97 T HA -0.205 4.144 4.350 -0.001 0.000 0.267 97 T C 2.009 176.774 174.700 0.109 0.000 1.039 97 T CA 1.324 63.498 62.100 0.122 0.000 1.153 97 T CB -0.591 68.333 68.868 0.094 0.000 0.863 97 T HN 0.175 nan 8.240 nan 0.000 0.428 98 L N 1.120 122.420 121.223 0.128 0.000 2.042 98 L HA -0.093 4.246 4.340 -0.001 0.000 0.210 98 L C 2.746 179.799 176.870 0.306 0.000 1.076 98 L CA 2.246 57.214 54.840 0.214 0.000 0.749 98 L CB -1.562 40.614 42.059 0.196 0.000 0.893 98 L HN 0.424 nan 8.230 nan 0.000 0.432 99 G N -0.080 108.833 108.800 0.188 0.000 2.442 99 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 99 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 99 G C 1.471 176.405 174.900 0.057 0.000 1.141 99 G CA 0.618 45.767 45.100 0.081 0.000 0.763 99 G HN 0.318 nan 8.290 nan 0.000 0.554 100 I N 1.931 122.538 120.570 0.061 0.000 2.406 100 I HA -0.004 4.165 4.170 -0.001 0.000 0.249 100 I C 2.059 178.194 176.117 0.030 0.000 1.122 100 I CA 0.655 61.979 61.300 0.040 0.000 1.431 100 I CB -1.602 36.425 38.000 0.045 0.000 1.087 100 I HN 0.218 nan 8.210 nan 0.000 0.424 101 T N 1.318 115.883 114.554 0.017 0.000 2.946 101 T HA -0.134 4.216 4.350 -0.001 0.000 0.312 101 T C 0.542 175.166 174.700 -0.127 0.000 1.066 101 T CA -0.237 61.801 62.100 -0.103 0.000 1.138 101 T CB 0.208 68.930 68.868 -0.244 0.000 1.014 101 T HN 0.306 nan 8.240 nan 0.000 0.544 102 N N 3.330 121.941 118.700 -0.148 0.000 2.415 102 N HA 0.107 4.846 4.740 -0.001 0.000 0.250 102 N C -1.040 174.388 175.510 -0.136 0.000 1.127 102 N CA -0.310 52.694 53.050 -0.077 0.000 0.945 102 N CB -0.232 38.229 38.487 -0.044 0.000 1.196 102 N HN 0.537 nan 8.380 nan 0.000 0.499 103 F N 3.880 123.864 119.950 0.056 0.000 2.371 103 F HA 0.376 4.902 4.527 -0.001 0.000 0.329 103 F C -1.171 174.690 175.800 0.103 0.000 1.107 103 F CA -1.477 56.579 58.000 0.093 0.000 1.137 103 F CB 0.614 39.693 39.000 0.132 0.000 1.214 103 F HN 0.401 nan 8.300 nan 0.000 0.536 104 P HA 0.164 nan 4.420 nan 0.000 0.269 104 P C -0.811 176.621 177.300 0.220 0.000 1.215 104 P CA 0.111 63.356 63.100 0.242 0.000 0.780 104 P CB 0.831 32.699 31.700 0.279 0.000 0.898 105 I N -2.151 118.410 120.570 -0.015 0.000 2.957 105 I HA 0.611 4.780 4.170 -0.001 0.000 0.310 105 I C -2.810 172.931 176.117 -0.628 0.000 1.063 105 I CA -3.786 57.309 61.300 -0.341 0.000 1.033 105 I CB 1.533 39.416 38.000 -0.194 0.000 1.230 105 I HN -0.009 nan 8.210 nan 0.000 0.447 106 P HA 0.093 nan 4.420 nan 0.000 0.263 106 P C 0.743 177.915 177.300 -0.213 0.000 1.175 106 P CA 1.444 64.129 63.100 -0.692 0.000 0.761 106 P CB 0.505 31.965 31.700 -0.400 0.000 0.794 107 G N 1.859 110.633 108.800 -0.044 0.000 2.279 107 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.223 107 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.223 107 G C 0.005 174.925 174.900 0.035 0.000 1.015 107 G CA -0.353 44.753 45.100 0.010 0.000 0.621 107 G HN 0.550 nan 8.290 nan 0.000 0.506 108 E N 1.919 122.140 120.200 0.035 0.000 2.319 108 E HA 0.457 4.807 4.350 -0.001 0.000 0.268 108 E C -2.512 174.158 176.600 0.116 0.000 1.050 108 E CA -1.750 54.690 56.400 0.066 0.000 0.878 108 E CB 1.237 30.974 29.700 0.063 0.000 1.066 108 E HN 0.184 nan 8.360 nan 0.000 0.406 109 P HA 0.149 nan 4.420 nan 0.000 0.280 109 P C 0.399 177.761 177.300 0.103 0.000 1.244 109 P CA 0.137 63.291 63.100 0.091 0.000 0.784 109 P CB 1.009 32.745 31.700 0.061 0.000 0.913 110 G N 1.745 110.608 108.800 0.105 0.000 2.238 110 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 110 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 110 G C -0.354 174.632 174.900 0.144 0.000 0.996 110 G CA -0.499 44.663 45.100 0.104 0.000 0.632 110 G HN 0.520 nan 8.290 nan 0.000 0.503 111 F N 4.991 124.959 119.950 0.030 0.000 2.405 111 F HA 0.664 5.190 4.527 -0.002 0.000 0.355 111 F C -1.683 174.113 175.800 -0.006 0.000 1.121 111 F CA -2.439 55.567 58.000 0.010 0.000 1.112 111 F CB 1.657 40.655 39.000 -0.002 0.000 1.126 111 F HN 0.006 nan 8.300 nan 0.000 0.481 112 P HA 0.231 nan 4.420 nan 0.000 0.276 112 P C 0.032 177.019 177.300 -0.522 0.000 1.261 112 P CA -0.124 62.734 63.100 -0.404 0.000 0.800 112 P CB 1.401 32.886 31.700 -0.358 0.000 1.066 113 L N -2.449 118.682 121.223 -0.154 0.000 4.496 113 L HA -0.228 4.111 4.340 -0.001 0.000 0.419 113 L C 1.026 178.091 176.870 0.325 0.000 1.139 113 L CA 0.124 55.005 54.840 0.069 0.000 0.975 113 L CB -2.239 39.861 42.059 0.068 0.000 2.099 113 L HN 0.397 nan 8.230 nan 0.000 0.818 114 N N 0.706 119.579 118.700 0.289 0.000 2.519 114 N HA -0.035 4.704 4.740 -0.001 0.000 0.186 114 N C 1.701 177.357 175.510 0.243 0.000 1.062 114 N CA 1.351 54.602 53.050 0.335 0.000 0.910 114 N CB 0.107 38.742 38.487 0.245 0.000 0.958 114 N HN 0.681 nan 8.380 nan 0.000 0.445 115 A N -0.627 122.315 122.820 0.202 0.000 2.195 115 A HA 0.214 4.534 4.320 -0.001 0.000 0.210 115 A C 1.958 179.640 177.584 0.163 0.000 1.165 115 A CA 0.215 52.342 52.037 0.150 0.000 0.806 115 A CB 0.180 19.244 19.000 0.107 0.000 0.847 115 A HN 0.197 nan 8.150 nan 0.000 0.482 116 I N -2.162 118.555 120.570 0.245 0.000 4.187 116 I HA 0.183 4.352 4.170 -0.001 0.000 0.326 116 I C -0.579 175.645 176.117 0.177 0.000 1.302 116 I CA 0.074 61.495 61.300 0.201 0.000 1.196 116 I CB 0.613 38.735 38.000 0.203 0.000 1.095 116 I HN 0.191 nan 8.210 nan 0.000 0.411 117 Y N 1.103 121.516 120.300 0.188 0.000 2.341 117 Y HA 0.606 5.157 4.550 0.002 0.000 0.337 117 Y C 0.522 176.471 175.900 0.082 0.000 1.014 117 Y CA -1.276 56.920 58.100 0.160 0.000 1.111 117 Y CB 1.205 39.813 38.460 0.246 0.000 1.194 117 Y HN -0.091 nan 8.280 nan 0.000 0.462 118 A N 4.543 127.451 122.820 0.146 0.000 2.409 118 A HA 0.319 4.638 4.320 -0.001 0.000 0.262 118 A C 0.210 177.828 177.584 0.058 0.000 1.113 118 A CA -0.740 51.346 52.037 0.082 0.000 0.790 118 A CB 0.065 19.088 19.000 0.039 0.000 1.046 118 A HN 0.784 nan 8.150 nan 0.000 0.496 119 K N 3.919 124.340 120.400 0.036 0.000 2.219 119 K HA 0.304 4.624 4.320 -0.001 0.000 0.258 119 K C -2.350 174.244 176.600 -0.010 0.000 1.008 119 K CA -1.195 55.090 56.287 -0.004 0.000 0.928 119 K CB 0.432 32.935 32.500 0.005 0.000 0.983 119 K HN 0.445 nan 8.250 nan 0.000 0.484 120 P HA 0.004 nan 4.420 nan 0.000 0.267 120 P C -0.445 176.847 177.300 -0.012 0.000 1.209 120 P CA 0.006 63.092 63.100 -0.022 0.000 0.763 120 P CB 1.336 33.017 31.700 -0.031 0.000 0.816 121 A N 4.156 126.970 122.820 -0.009 0.000 2.014 121 A HA -0.075 4.245 4.320 -0.001 0.000 0.218 121 A C 0.875 178.456 177.584 -0.006 0.000 1.163 121 A CA 1.245 53.279 52.037 -0.005 0.000 0.652 121 A CB -0.737 18.260 19.000 -0.005 0.000 0.808 121 A HN 0.791 nan 8.150 nan 0.000 0.449 122 N N -3.665 115.029 118.700 -0.009 0.000 2.902 122 N HA 0.422 5.161 4.740 -0.001 0.000 0.268 122 N C -0.095 175.409 175.510 -0.009 0.000 1.450 122 N CA -0.501 52.545 53.050 -0.007 0.000 0.819 122 N CB 0.720 39.203 38.487 -0.007 0.000 1.540 122 N HN -0.186 nan 8.380 nan 0.000 0.545 123 K N -0.230 120.166 120.400 -0.007 0.000 2.097 123 K HA -0.069 4.250 4.320 -0.001 0.000 0.205 123 K C 1.702 178.297 176.600 -0.008 0.000 1.050 123 K CA 1.526 57.809 56.287 -0.007 0.000 0.938 123 K CB -0.182 32.316 32.500 -0.004 0.000 0.718 123 K HN 0.646 nan 8.250 nan 0.000 0.442 124 Q N 0.409 120.204 119.800 -0.008 0.000 1.993 124 Q HA -0.201 4.138 4.340 -0.001 0.000 0.202 124 Q C 1.954 177.946 176.000 -0.013 0.000 0.984 124 Q CA 1.868 57.666 55.803 -0.009 0.000 0.837 124 Q CB -0.167 28.565 28.738 -0.010 0.000 0.902 124 Q HN 0.439 nan 8.270 nan 0.000 0.423 125 E N 0.152 120.342 120.200 -0.016 0.000 2.114 125 E HA -0.263 4.087 4.350 -0.001 0.000 0.199 125 E C 1.511 178.098 176.600 -0.022 0.000 1.008 125 E CA 1.668 58.055 56.400 -0.022 0.000 0.810 125 E CB -0.036 29.651 29.700 -0.021 0.000 0.739 125 E HN 0.389 nan 8.360 nan 0.000 0.456 126 D N 0.014 120.403 120.400 -0.020 0.000 2.095 126 D HA -0.184 4.455 4.640 -0.001 0.000 0.192 126 D C 1.750 178.040 176.300 -0.018 0.000 0.990 126 D CA 1.646 55.633 54.000 -0.022 0.000 0.836 126 D CB 0.084 40.874 40.800 -0.017 0.000 0.979 126 D HN 0.153 nan 8.370 nan 0.000 0.447 127 E N -0.515 119.679 120.200 -0.011 0.000 2.130 127 E HA -0.188 4.162 4.350 -0.001 0.000 0.196 127 E C 2.234 178.834 176.600 0.000 0.000 0.998 127 E CA 0.853 57.250 56.400 -0.004 0.000 0.806 127 E CB 0.038 29.738 29.700 -0.002 0.000 0.738 127 E HN 0.205 nan 8.360 nan 0.000 0.459 128 V N 1.153 121.065 119.914 -0.004 0.000 2.379 128 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 128 V C 2.279 178.382 176.094 0.014 0.000 1.044 128 V CA 1.620 63.921 62.300 0.001 0.000 1.036 128 V CB -0.321 31.492 31.823 -0.016 0.000 0.664 128 V HN 0.336 nan 8.190 nan 0.000 0.453 129 M N -0.429 119.169 119.600 -0.004 0.000 2.175 129 M HA -0.162 4.318 4.480 -0.001 0.000 0.264 129 M C 2.406 178.704 176.300 -0.003 0.000 1.063 129 M CA 1.726 57.028 55.300 0.003 0.000 1.119 129 M CB -0.201 32.378 32.600 -0.035 0.000 1.377 129 M HN 0.140 nan 8.290 nan 0.000 0.415 130 R N -0.097 120.395 120.500 -0.014 0.000 2.120 130 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 130 R C 2.150 178.447 176.300 -0.004 0.000 1.123 130 R CA 1.431 57.521 56.100 -0.016 0.000 0.975 130 R CB -0.344 29.951 30.300 -0.008 0.000 0.866 130 R HN 0.519 nan 8.270 nan 0.000 0.446 131 A N -0.140 122.692 122.820 0.021 0.000 1.898 131 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 131 A C 1.848 179.465 177.584 0.055 0.000 1.183 131 A CA 0.664 52.721 52.037 0.034 0.000 0.622 131 A CB -0.573 18.455 19.000 0.046 0.000 0.824 131 A HN 0.349 nan 8.150 nan 0.000 0.444 132 Y N 0.493 120.754 120.300 -0.065 0.000 2.070 132 Y HA -0.207 4.343 4.550 -0.001 0.000 0.280 132 Y C 1.966 177.795 175.900 -0.119 0.000 1.148 132 Y CA 1.762 59.816 58.100 -0.077 0.000 1.125 132 Y CB -0.614 37.797 38.460 -0.083 0.000 0.975 132 Y HN 0.191 nan 8.280 nan 0.000 0.492 133 L N 0.808 121.917 121.223 -0.190 0.000 2.021 133 L HA -0.313 4.026 4.340 -0.001 0.000 0.215 133 L C 2.694 179.408 176.870 -0.259 0.000 1.074 133 L CA 2.355 56.980 54.840 -0.358 0.000 0.760 133 L CB -1.462 40.398 42.059 -0.331 0.000 0.889 133 L HN 0.438 nan 8.230 nan 0.000 0.433 134 Q N -0.964 118.743 119.800 -0.155 0.000 2.119 134 Q HA -0.261 4.078 4.340 -0.001 0.000 0.201 134 Q C 2.261 178.136 176.000 -0.207 0.000 0.972 134 Q CA 1.673 57.390 55.803 -0.142 0.000 0.847 134 Q CB -0.082 28.617 28.738 -0.065 0.000 0.903 134 Q HN 0.608 nan 8.270 nan 0.000 0.433 135 Q N -0.137 119.556 119.800 -0.178 0.000 2.224 135 Q HA -0.105 4.234 4.340 -0.001 0.000 0.203 135 Q C 1.976 177.835 176.000 -0.235 0.000 0.970 135 Q CA 0.668 56.379 55.803 -0.154 0.000 0.865 135 Q CB 0.131 28.846 28.738 -0.040 0.000 0.922 135 Q HN 0.456 nan 8.270 nan 0.000 0.445 136 L N -0.368 120.643 121.223 -0.352 0.000 2.068 136 L HA -0.110 4.229 4.340 -0.001 0.000 0.204 136 L C 2.587 179.287 176.870 -0.284 0.000 1.076 136 L CA 0.888 55.529 54.840 -0.331 0.000 0.753 136 L CB -0.271 41.537 42.059 -0.419 0.000 0.910 136 L HN 0.132 nan 8.230 nan 0.000 0.439 137 R N -0.278 119.979 120.500 -0.406 0.000 2.080 137 R HA -0.205 4.134 4.340 -0.001 0.000 0.236 137 R C 2.312 178.429 176.300 -0.304 0.000 1.137 137 R CA 1.601 57.330 56.100 -0.618 0.000 0.943 137 R CB -0.448 29.378 30.300 -0.790 0.000 0.846 137 R HN 0.480 nan 8.270 nan 0.000 0.431 138 Q N 0.180 119.727 119.800 -0.422 0.000 2.030 138 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 138 Q C 2.094 177.758 176.000 -0.560 0.000 0.986 138 Q CA 1.654 57.022 55.803 -0.724 0.000 0.843 138 Q CB -0.117 27.789 28.738 -1.387 0.000 0.904 138 Q HN 0.247 nan 8.270 nan 0.000 0.420 139 E N 0.126 120.158 120.200 -0.279 0.000 2.106 139 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 139 E C 1.835 178.418 176.600 -0.028 0.000 0.984 139 E CA 1.490 57.899 56.400 0.015 0.000 0.806 139 E CB -0.063 29.689 29.700 0.086 0.000 0.750 139 E HN 0.201 nan 8.360 nan 0.000 0.458 140 T N -0.584 113.936 114.554 -0.056 0.000 2.674 140 T HA -0.115 4.235 4.350 -0.001 0.000 0.265 140 T C 1.726 176.390 174.700 -0.060 0.000 1.039 140 T CA 1.463 63.549 62.100 -0.023 0.000 1.150 140 T CB -0.860 68.055 68.868 0.078 0.000 0.864 140 T HN 0.425 nan 8.240 nan 0.000 0.427 141 G N 2.004 110.783 108.800 -0.036 0.000 2.446 141 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 141 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 141 G C 1.595 176.394 174.900 -0.169 0.000 1.168 141 G CA 1.181 46.210 45.100 -0.119 0.000 0.771 141 G HN 0.599 nan 8.290 nan 0.000 0.551 142 L N -1.257 119.869 121.223 -0.162 0.000 2.109 142 L HA 0.237 4.576 4.340 -0.001 0.000 0.207 142 L C 2.682 179.509 176.870 -0.072 0.000 1.086 142 L CA 1.374 56.137 54.840 -0.128 0.000 0.760 142 L CB -0.343 41.699 42.059 -0.029 0.000 0.910 142 L HN 0.069 nan 8.230 nan 0.000 0.437 143 R N 0.048 120.513 120.500 -0.058 0.000 2.115 143 R HA -0.031 4.308 4.340 -0.001 0.000 0.230 143 R C 2.375 178.604 176.300 -0.120 0.000 1.111 143 R CA 1.397 57.461 56.100 -0.060 0.000 0.976 143 R CB -0.250 30.024 30.300 -0.043 0.000 0.870 143 R HN 0.475 nan 8.270 nan 0.000 0.445 144 L N -0.104 121.011 121.223 -0.181 0.000 2.217 144 L HA -0.208 4.131 4.340 -0.001 0.000 0.211 144 L C 2.083 178.793 176.870 -0.267 0.000 1.107 144 L CA 0.911 55.563 54.840 -0.313 0.000 0.783 144 L CB -0.150 41.682 42.059 -0.378 0.000 0.919 144 L HN 0.410 nan 8.230 nan 0.000 0.442 145 C N 0.263 119.489 119.300 -0.124 0.000 2.429 145 C HA -0.151 4.309 4.460 -0.001 0.000 0.277 145 C C 2.611 177.641 174.990 0.067 0.000 1.262 145 C CA 1.066 60.099 59.018 0.025 0.000 1.733 145 C CB -0.890 26.844 27.740 -0.011 0.000 2.010 145 C HN 0.609 nan 8.230 nan 0.000 0.483 146 E N 0.765 120.959 120.200 -0.010 0.000 2.418 146 E HA -0.149 4.200 4.350 -0.001 0.000 0.197 146 E C 1.543 178.151 176.600 0.013 0.000 1.026 146 E CA 1.048 57.458 56.400 0.016 0.000 0.862 146 E CB -0.192 29.510 29.700 0.002 0.000 0.799 146 E HN 0.528 nan 8.360 nan 0.000 0.518 147 K N 0.491 120.841 120.400 -0.084 0.000 2.214 147 K HA 0.103 4.422 4.320 -0.001 0.000 0.201 147 K C 2.253 178.734 176.600 -0.198 0.000 1.049 147 K CA 0.667 56.882 56.287 -0.119 0.000 0.978 147 K CB -0.104 32.221 32.500 -0.291 0.000 0.842 147 K HN 0.025 nan 8.250 nan 0.000 0.474 148 V N 1.248 120.911 119.914 -0.418 0.000 2.427 148 V HA -0.111 4.009 4.120 -0.001 0.000 0.248 148 V C 0.844 176.794 176.094 -0.239 0.000 1.051 148 V CA 1.164 63.187 62.300 -0.461 0.000 1.048 148 V CB -0.338 31.148 31.823 -0.563 0.000 0.666 148 V HN -0.002 nan 8.190 nan 0.000 0.456 149 F N 0.526 120.455 119.950 -0.036 0.000 2.394 149 F HA 0.428 4.955 4.527 -0.001 0.000 0.340 149 F C 0.278 176.112 175.800 0.056 0.000 1.105 149 F CA -1.027 56.987 58.000 0.022 0.000 1.124 149 F CB 0.656 39.655 39.000 -0.001 0.000 1.145 149 F HN -0.046 nan 8.300 nan 0.000 0.505 150 D N 4.081 124.618 120.400 0.229 0.000 2.264 150 D HA 0.254 4.893 4.640 -0.001 0.000 0.249 150 D C -1.803 174.593 176.300 0.160 0.000 1.070 150 D CA -2.074 52.031 54.000 0.175 0.000 0.912 150 D CB 1.439 42.332 40.800 0.155 0.000 1.193 150 D HN 0.138 nan 8.370 nan 0.000 0.427 151 P HA -0.142 nan 4.420 nan 0.000 0.225 151 P C -0.470 176.880 177.300 0.084 0.000 1.141 151 P CA 0.957 64.109 63.100 0.087 0.000 0.774 151 P CB 0.068 31.808 31.700 0.067 0.000 0.760 152 Q N 0.531 120.391 119.800 0.101 0.000 2.406 152 Q HA 0.108 4.447 4.340 -0.001 0.000 0.242 152 Q C 0.298 176.370 176.000 0.120 0.000 1.036 152 Q CA -0.290 55.569 55.803 0.093 0.000 0.904 152 Q CB -0.155 28.637 28.738 0.089 0.000 1.244 152 Q HN 0.202 nan 8.270 nan 0.000 0.478 153 N N 2.151 120.909 118.700 0.097 0.000 2.305 153 N HA -0.158 4.582 4.740 -0.001 0.000 0.232 153 N C -0.144 175.453 175.510 0.144 0.000 1.274 153 N CA 0.821 53.936 53.050 0.108 0.000 0.870 153 N CB 0.435 38.951 38.487 0.048 0.000 1.105 153 N HN 0.689 nan 8.380 nan 0.000 0.436 154 D N 0.804 121.329 120.400 0.207 0.000 2.956 154 D HA -0.184 4.456 4.640 -0.001 0.000 0.240 154 D C -1.264 175.148 176.300 0.186 0.000 1.141 154 D CA 1.018 55.145 54.000 0.212 0.000 0.820 154 D CB -0.914 39.956 40.800 0.116 0.000 0.988 154 D HN 0.582 nan 8.370 nan 0.000 0.417 155 K N 1.381 121.925 120.400 0.241 0.000 3.333 155 K HA 0.218 4.537 4.320 -0.001 0.000 0.173 155 K C -2.694 173.815 176.600 -0.153 0.000 1.138 155 K CA -1.305 55.030 56.287 0.081 0.000 0.771 155 K CB 1.430 34.006 32.500 0.126 0.000 0.982 155 K HN 0.065 nan 8.250 nan 0.000 0.572 156 P HA -0.066 nan 4.420 nan 0.000 0.258 156 P C 0.117 177.292 177.300 -0.210 0.000 1.563 156 P CA 0.312 63.059 63.100 -0.588 0.000 1.241 156 P CB 0.157 31.620 31.700 -0.394 0.000 1.811 157 S N 3.248 118.895 115.700 -0.088 0.000 2.953 157 S HA -0.160 4.310 4.470 -0.001 0.000 0.348 157 S C 1.644 176.289 174.600 0.076 0.000 1.215 157 S CA 0.133 58.404 58.200 0.117 0.000 1.019 157 S CB 0.188 63.601 63.200 0.355 0.000 0.726 157 S HN 0.476 nan 8.310 nan 0.000 0.503 158 K N 3.923 124.263 120.400 -0.100 0.000 2.281 158 K HA -0.149 4.170 4.320 -0.001 0.000 0.203 158 K C 1.078 177.483 176.600 -0.325 0.000 1.046 158 K CA 1.664 57.775 56.287 -0.293 0.000 0.938 158 K CB -0.314 31.882 32.500 -0.506 0.000 0.737 158 K HN 0.773 nan 8.250 nan 0.000 0.458 159 W N -0.469 120.863 121.300 0.053 0.000 2.825 159 W HA 0.072 4.731 4.660 -0.001 0.000 0.243 159 W C 0.954 177.492 176.519 0.032 0.000 1.293 159 W CA -0.371 56.981 57.345 0.012 0.000 1.403 159 W CB -0.110 29.344 29.460 -0.010 0.000 1.134 159 W HN 0.139 nan 8.180 nan 0.000 0.666 160 W N -1.540 119.937 121.300 0.296 0.000 2.866 160 W HA 0.010 4.669 4.660 -0.002 0.000 0.258 160 W C 2.249 178.926 176.519 0.264 0.000 1.183 160 W CA 0.826 58.366 57.345 0.325 0.000 1.451 160 W CB -0.457 29.070 29.460 0.111 0.000 0.959 160 W HN -0.405 nan 8.180 nan 0.000 0.622 161 T N -0.010 114.704 114.554 0.266 0.000 2.881 161 T HA -0.244 4.105 4.350 -0.001 0.000 0.270 161 T C 1.623 176.334 174.700 0.018 0.000 1.068 161 T CA 1.509 63.669 62.100 0.100 0.000 1.131 161 T CB -1.042 67.815 68.868 -0.018 0.000 0.871 161 T HN 0.372 nan 8.240 nan 0.000 0.479 162 C N 0.629 119.856 119.300 -0.120 0.000 2.430 162 C HA 0.103 4.563 4.460 -0.001 0.000 0.288 162 C C 1.915 176.663 174.990 -0.402 0.000 1.448 162 C CA -0.426 58.390 59.018 -0.336 0.000 1.784 162 C CB -2.295 25.130 27.740 -0.524 0.000 1.776 162 C HN 0.422 nan 8.230 nan 0.000 0.547 163 F N -0.016 119.949 119.950 0.025 0.000 2.727 163 F HA 0.206 4.732 4.527 -0.001 0.000 0.302 163 F C 2.302 178.123 175.800 0.034 0.000 1.097 163 F CA 0.302 58.311 58.000 0.014 0.000 1.330 163 F CB -0.446 38.634 39.000 0.132 0.000 1.084 163 F HN 0.095 nan 8.300 nan 0.000 0.578 164 V N 0.870 120.875 119.914 0.150 0.000 2.380 164 V HA -0.337 3.782 4.120 -0.001 0.000 0.251 164 V C 2.035 178.162 176.094 0.054 0.000 1.063 164 V CA 2.226 64.581 62.300 0.091 0.000 1.055 164 V CB -0.212 31.633 31.823 0.037 0.000 0.657 164 V HN 0.299 nan 8.190 nan 0.000 0.455 165 K N -0.836 119.578 120.400 0.023 0.000 2.361 165 K HA 0.140 4.460 4.320 -0.001 0.000 0.196 165 K C 0.783 177.386 176.600 0.004 0.000 1.039 165 K CA -0.022 56.267 56.287 0.004 0.000 1.001 165 K CB 0.129 32.618 32.500 -0.018 0.000 0.795 165 K HN 0.424 nan 8.250 nan 0.000 0.495 166 R N 1.638 122.142 120.500 0.007 0.000 2.438 166 R HA 0.144 4.483 4.340 -0.001 0.000 0.287 166 R C -0.313 175.997 176.300 0.016 0.000 1.077 166 R CA 0.183 56.266 56.100 -0.027 0.000 1.034 166 R CB 0.657 30.876 30.300 -0.135 0.000 0.993 166 R HN 0.134 nan 8.270 nan 0.000 0.459 167 Q N 2.652 122.459 119.800 0.011 0.000 2.327 167 Q HA 0.185 4.524 4.340 -0.001 0.000 0.270 167 Q C -0.954 175.089 176.000 0.072 0.000 1.022 167 Q CA -0.688 55.142 55.803 0.045 0.000 0.773 167 Q CB 1.692 30.439 28.738 0.015 0.000 1.251 167 Q HN 0.403 nan 8.270 nan 0.000 0.457 168 F N 3.686 123.608 119.950 -0.046 0.000 2.608 168 F HA -0.040 4.486 4.527 -0.002 0.000 0.380 168 F C 1.027 176.818 175.800 -0.015 0.000 1.083 168 F CA 0.865 58.843 58.000 -0.038 0.000 1.266 168 F CB 0.239 39.209 39.000 -0.050 0.000 1.076 168 F HN 0.831 nan 8.300 nan 0.000 0.574 169 M N 3.617 122.885 119.600 -0.553 0.000 2.835 169 M HA -0.441 4.038 4.480 -0.001 0.000 0.177 169 M C 0.532 176.722 176.300 -0.183 0.000 0.640 169 M CA 1.251 56.293 55.300 -0.430 0.000 0.635 169 M CB -1.627 30.612 32.600 -0.601 0.000 2.307 169 M HN 0.815 nan 8.290 nan 0.000 0.400 170 N N -0.398 118.240 118.700 -0.104 0.000 2.776 170 N HA -0.124 4.616 4.740 -0.001 0.000 0.250 170 N C -0.495 174.980 175.510 -0.058 0.000 1.112 170 N CA 1.436 54.453 53.050 -0.056 0.000 0.733 170 N CB -0.294 38.166 38.487 -0.044 0.000 1.097 170 N HN 0.554 nan 8.380 nan 0.000 0.558 171 K N -0.387 119.971 120.400 -0.069 0.000 2.331 171 K HA 0.735 5.055 4.320 -0.001 0.000 0.238 171 K C 0.019 176.588 176.600 -0.053 0.000 1.058 171 K CA -0.531 55.711 56.287 -0.076 0.000 0.871 171 K CB 2.167 34.594 32.500 -0.121 0.000 1.292 171 K HN 0.020 nan 8.250 nan 0.000 0.470 172 S N -0.131 115.523 115.700 -0.076 0.000 2.537 172 S HA 0.358 4.827 4.470 -0.001 0.000 0.271 172 S C 0.224 174.774 174.600 -0.082 0.000 1.148 172 S CA -0.641 57.525 58.200 -0.057 0.000 0.868 172 S CB 0.871 64.059 63.200 -0.020 0.000 1.115 172 S HN 0.544 nan 8.310 nan 0.000 0.461 173 L N 2.405 123.583 121.223 -0.075 0.000 2.341 173 L HA 0.157 4.496 4.340 -0.001 0.000 0.214 173 L C 1.634 178.595 176.870 0.151 0.000 1.115 173 L CA 0.513 55.336 54.840 -0.029 0.000 0.820 173 L CB -0.079 41.872 42.059 -0.179 0.000 0.944 173 L HN 0.565 nan 8.230 nan 0.000 0.452 174 S N -0.265 115.512 115.700 0.128 0.000 2.671 174 S HA 0.259 4.729 4.470 -0.001 0.000 0.220 174 S C 0.578 175.226 174.600 0.080 0.000 0.951 174 S CA 0.203 58.497 58.200 0.156 0.000 0.932 174 S CB 0.149 63.426 63.200 0.129 0.000 0.777 174 S HN 0.495 nan 8.310 nan 0.000 0.508 175 G N 0.000 108.829 108.800 0.049 0.000 5.446 175 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 175 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 175 G CA 0.000 45.111 45.100 0.019 0.000 0.502 175 G HN 0.000 nan 8.290 nan 0.000 0.925