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 1vhr_1_B DATA FIRST_RESID 8 DATA SEQUENCE SVQDLNDLLS DGSGCYSLPS QPCNEVTPRI YVGNASVAQD IPKLQKLGIT DATA SEQUENCE HVLNAAEGRS FMHVNTNANF YKDSGITYLG IKANDTQEFN LSAYFERAAD DATA SEQUENCE FIDQALAQKN GRVLVHCREG YSRSPTLVIA YLMMRQKMDV KSALSIVRQN DATA SEQUENCE REIGPNDGFL AQLCQLNDRL AKEGKLKP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.619 174.600 0.031 0.000 1.055 8 S CA 0.000 58.215 58.200 0.025 0.000 1.107 8 S CB 0.000 63.214 63.200 0.023 0.000 0.593 9 V N 1.141 121.076 119.914 0.034 0.000 2.515 9 V HA -0.110 4.010 4.120 0.001 0.000 0.250 9 V C 2.788 178.909 176.094 0.044 0.000 1.058 9 V CA 2.467 64.791 62.300 0.040 0.000 1.064 9 V CB -0.902 30.943 31.823 0.037 0.000 0.675 9 V HN 0.899 nan 8.190 nan 0.000 0.461 10 Q N 0.379 120.203 119.800 0.040 0.000 2.119 10 Q HA -0.176 4.164 4.340 0.001 0.000 0.201 10 Q C 1.858 177.885 176.000 0.044 0.000 0.972 10 Q CA 1.732 57.563 55.803 0.046 0.000 0.847 10 Q CB -0.421 28.339 28.738 0.037 0.000 0.903 10 Q HN 0.618 nan 8.270 nan 0.000 0.433 11 D N -0.367 120.053 120.400 0.035 0.000 2.144 11 D HA -0.146 4.495 4.640 0.001 0.000 0.199 11 D C 1.809 178.130 176.300 0.035 0.000 0.984 11 D CA 1.018 55.035 54.000 0.029 0.000 0.834 11 D CB 0.008 40.821 40.800 0.022 0.000 0.955 11 D HN 0.323 nan 8.370 nan 0.000 0.465 12 L N 0.688 121.936 121.223 0.041 0.000 2.072 12 L HA -0.096 4.244 4.340 0.001 0.000 0.205 12 L C 2.142 179.053 176.870 0.070 0.000 1.079 12 L CA 0.696 55.563 54.840 0.046 0.000 0.752 12 L CB -0.469 41.616 42.059 0.043 0.000 0.906 12 L HN -0.051 nan 8.230 nan 0.000 0.436 13 N N 0.310 119.064 118.700 0.091 0.000 2.205 13 N HA -0.187 4.553 4.740 0.001 0.000 0.186 13 N C 1.385 176.993 175.510 0.163 0.000 1.015 13 N CA 1.294 54.444 53.050 0.168 0.000 0.862 13 N CB -0.271 38.328 38.487 0.188 0.000 0.986 13 N HN 0.295 nan 8.380 nan 0.000 0.429 14 D N 0.471 120.920 120.400 0.082 0.000 2.219 14 D HA -0.036 4.604 4.640 0.001 0.000 0.205 14 D C 1.993 178.308 176.300 0.025 0.000 0.970 14 D CA 0.378 54.398 54.000 0.033 0.000 0.851 14 D CB -0.062 40.750 40.800 0.020 0.000 0.943 14 D HN 0.288 nan 8.370 nan 0.000 0.488 15 L N -0.116 121.131 121.223 0.041 0.000 2.240 15 L HA -0.009 4.332 4.340 0.001 0.000 0.211 15 L C 2.259 179.156 176.870 0.045 0.000 1.106 15 L CA 0.361 55.220 54.840 0.032 0.000 0.793 15 L CB -0.077 41.998 42.059 0.028 0.000 0.927 15 L HN 0.021 nan 8.230 nan 0.000 0.446 16 L N -0.950 120.327 121.223 0.090 0.000 2.162 16 L HA 0.019 4.360 4.340 0.001 0.000 0.205 16 L C 1.512 178.468 176.870 0.142 0.000 1.086 16 L CA 0.074 54.996 54.840 0.136 0.000 0.778 16 L CB -0.264 41.922 42.059 0.213 0.000 0.928 16 L HN 0.257 nan 8.230 nan 0.000 0.446 17 S N -0.649 115.069 115.700 0.029 0.000 2.601 17 S HA 0.158 4.629 4.470 0.001 0.000 0.271 17 S C -0.094 174.434 174.600 -0.120 0.000 1.305 17 S CA -1.090 56.962 58.200 -0.247 0.000 1.022 17 S CB 0.964 63.784 63.200 -0.633 0.000 0.940 17 S HN 0.080 nan 8.310 nan 0.000 0.525 18 D N 1.486 121.817 120.400 -0.114 0.000 2.314 18 D HA 0.140 4.780 4.640 0.001 0.000 0.252 18 D C 1.655 177.913 176.300 -0.071 0.000 1.295 18 D CA 0.146 54.110 54.000 -0.060 0.000 0.995 18 D CB -0.172 40.605 40.800 -0.039 0.000 1.125 18 D HN 0.706 nan 8.370 nan 0.000 0.537 19 G N -0.401 108.372 108.800 -0.045 0.000 2.432 19 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 19 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 19 G C 1.550 176.422 174.900 -0.048 0.000 1.135 19 G CA 0.897 45.973 45.100 -0.040 0.000 0.767 19 G HN 0.379 nan 8.290 nan 0.000 0.550 20 S N -0.051 115.617 115.700 -0.053 0.000 2.345 20 S HA 0.270 4.741 4.470 0.001 0.000 0.220 20 S C 1.823 176.377 174.600 -0.078 0.000 1.031 20 S CA 1.323 59.492 58.200 -0.052 0.000 0.996 20 S CB -0.159 63.014 63.200 -0.044 0.000 0.882 20 S HN 1.240 nan 8.310 nan 0.000 0.445 21 G N -0.467 108.257 108.800 -0.127 0.000 2.789 21 G HA2 -0.051 3.909 3.960 0.001 0.000 0.218 21 G HA3 -0.051 3.909 3.960 0.001 0.000 0.218 21 G C -0.028 174.674 174.900 -0.331 0.000 0.980 21 G CA -0.407 44.571 45.100 -0.204 0.000 0.848 21 G HN 0.509 nan 8.290 nan 0.000 0.591 22 C N 0.281 119.426 119.300 -0.258 0.000 2.422 22 C HA 0.719 5.179 4.460 0.001 0.000 0.364 22 C C -0.162 174.631 174.990 -0.328 0.000 1.251 22 C CA -0.278 58.610 59.018 -0.216 0.000 2.441 22 C CB -0.012 27.688 27.740 -0.066 0.000 2.393 22 C HN 0.377 nan 8.230 nan 0.000 0.606 23 Y N 0.940 121.281 120.300 0.068 0.000 2.464 23 Y HA 0.315 4.865 4.550 0.001 0.000 0.326 23 Y C 0.660 176.637 175.900 0.128 0.000 0.969 23 Y CA -0.084 58.086 58.100 0.116 0.000 1.270 23 Y CB 0.733 39.288 38.460 0.158 0.000 1.103 23 Y HN 0.610 nan 8.280 nan 0.000 0.491 24 S N 3.844 119.696 115.700 0.253 0.000 2.576 24 S HA 0.444 4.915 4.470 0.001 0.000 0.276 24 S C 0.055 174.801 174.600 0.243 0.000 1.339 24 S CA -0.608 57.702 58.200 0.183 0.000 1.039 24 S CB 0.498 63.773 63.200 0.126 0.000 0.902 24 S HN 0.462 nan 8.310 nan 0.000 0.516 25 L N 2.830 124.113 121.223 0.101 0.000 2.399 25 L HA 0.403 4.744 4.340 0.001 0.000 0.265 25 L C -2.232 174.692 176.870 0.090 0.000 1.089 25 L CA -2.520 52.320 54.840 0.000 0.000 0.802 25 L CB 0.457 42.436 42.059 -0.133 0.000 1.180 25 L HN 0.340 nan 8.230 nan 0.000 0.454 26 P HA -0.047 nan 4.420 nan 0.000 0.262 26 P C 0.103 177.444 177.300 0.069 0.000 1.182 26 P CA 0.208 63.379 63.100 0.118 0.000 0.761 26 P CB 0.518 32.293 31.700 0.125 0.000 0.795 27 S N 1.434 117.174 115.700 0.066 0.000 2.575 27 S HA 0.093 4.563 4.470 0.001 0.000 0.215 27 S C 0.472 175.099 174.600 0.045 0.000 0.966 27 S CA 0.097 58.326 58.200 0.048 0.000 0.911 27 S CB -0.183 63.044 63.200 0.044 0.000 0.780 27 S HN 0.498 nan 8.310 nan 0.000 0.514 28 Q N -0.183 119.650 119.800 0.054 0.000 2.418 28 Q HA 0.343 4.683 4.340 0.001 0.000 0.282 28 Q C -2.526 173.511 176.000 0.061 0.000 1.044 28 Q CA -2.021 53.814 55.803 0.053 0.000 0.813 28 Q CB 2.013 30.786 28.738 0.057 0.000 1.428 28 Q HN -0.056 nan 8.270 nan 0.000 0.402 29 P HA -0.099 nan 4.420 nan 0.000 0.218 29 P C 0.078 177.425 177.300 0.078 0.000 1.148 29 P CA 0.907 64.042 63.100 0.058 0.000 0.822 29 P CB 0.182 31.909 31.700 0.045 0.000 0.784 30 C N -3.508 115.847 119.300 0.092 0.000 3.285 30 C HA 0.710 5.171 4.460 0.001 0.000 0.325 30 C C -1.734 173.339 174.990 0.139 0.000 1.304 30 C CA -1.073 58.022 59.018 0.127 0.000 1.319 30 C CB 0.899 28.728 27.740 0.149 0.000 1.640 30 C HN -0.000 nan 8.230 nan 0.000 0.477 31 N N 0.207 118.993 118.700 0.144 0.000 2.277 31 N HA 0.496 5.237 4.740 0.001 0.000 0.286 31 N C -1.851 173.652 175.510 -0.011 0.000 1.140 31 N CA -0.481 52.618 53.050 0.081 0.000 0.799 31 N CB 1.845 40.355 38.487 0.038 0.000 1.596 31 N HN 0.936 nan 8.380 nan 0.000 0.473 32 E N 1.161 121.248 120.200 -0.189 0.000 2.105 32 E HA 0.163 4.513 4.350 0.001 0.000 0.285 32 E C 0.664 177.102 176.600 -0.271 0.000 1.055 32 E CA -0.502 55.555 56.400 -0.570 0.000 0.843 32 E CB 0.631 29.938 29.700 -0.655 0.000 1.067 32 E HN 0.566 nan 8.360 nan 0.000 0.398 33 V N 1.348 121.135 119.914 -0.211 0.000 2.878 33 V HA 0.120 4.240 4.120 0.001 0.000 0.250 33 V C 0.607 176.642 176.094 -0.100 0.000 1.075 33 V CA 1.145 63.379 62.300 -0.110 0.000 1.096 33 V CB -0.217 31.570 31.823 -0.060 0.000 0.724 33 V HN 0.647 nan 8.190 nan 0.000 0.467 34 T N -3.508 110.968 114.554 -0.130 0.000 2.894 34 T HA 0.566 4.917 4.350 0.001 0.000 0.309 34 T C -3.353 171.267 174.700 -0.133 0.000 1.208 34 T CA -1.978 60.069 62.100 -0.090 0.000 1.016 34 T CB 1.427 70.277 68.868 -0.031 0.000 1.192 34 T HN 0.021 nan 8.240 nan 0.000 0.491 35 P HA 0.042 nan 4.420 nan 0.000 0.255 35 P C 0.489 177.737 177.300 -0.088 0.000 1.161 35 P CA 0.592 63.639 63.100 -0.087 0.000 0.768 35 P CB -0.017 31.659 31.700 -0.040 0.000 0.746 36 R N 0.674 121.111 120.500 -0.104 0.000 3.922 36 R HA -0.193 4.147 4.340 0.001 0.000 0.447 36 R C -0.045 176.256 176.300 0.002 0.000 1.035 36 R CA 0.755 56.857 56.100 0.004 0.000 1.289 36 R CB -2.136 28.180 30.300 0.026 0.000 1.906 36 R HN 0.471 nan 8.270 nan 0.000 0.540 37 I N 1.295 121.770 120.570 -0.157 0.000 2.355 37 I HA 0.330 4.500 4.170 0.001 0.000 0.288 37 I C -0.176 175.818 176.117 -0.204 0.000 0.999 37 I CA -0.749 60.489 61.300 -0.103 0.000 1.163 37 I CB 0.861 38.778 38.000 -0.138 0.000 1.316 37 I HN -0.136 nan 8.210 nan 0.000 0.454 38 Y N 4.953 125.243 120.300 -0.018 0.000 2.487 38 Y HA 0.632 5.182 4.550 0.000 0.000 0.337 38 Y C -0.015 175.898 175.900 0.021 0.000 1.076 38 Y CA -0.960 57.145 58.100 0.008 0.000 1.115 38 Y CB 1.933 40.407 38.460 0.022 0.000 1.235 38 Y HN 0.134 nan 8.280 nan 0.000 0.468 39 V N 1.938 121.954 119.914 0.170 0.000 2.483 39 V HA 0.879 4.999 4.120 0.001 0.000 0.297 39 V C -0.004 176.183 176.094 0.155 0.000 1.027 39 V CA -0.485 61.893 62.300 0.131 0.000 0.855 39 V CB 1.308 33.174 31.823 0.072 0.000 0.995 39 V HN 0.962 nan 8.190 nan 0.000 0.424 40 G N 3.491 112.393 108.800 0.170 0.000 2.788 40 G HA2 0.606 4.567 3.960 0.001 0.000 0.293 40 G HA3 0.606 4.567 3.960 0.001 0.000 0.293 40 G C -1.171 173.823 174.900 0.157 0.000 1.392 40 G CA -0.753 44.435 45.100 0.147 0.000 0.810 40 G HN 0.736 nan 8.290 nan 0.000 0.508 41 N N -1.419 117.346 118.700 0.107 0.000 2.530 41 N HA 0.544 5.285 4.740 0.001 0.000 0.283 41 N C 1.308 176.841 175.510 0.039 0.000 1.238 41 N CA 0.117 53.228 53.050 0.101 0.000 0.971 41 N CB 1.145 39.675 38.487 0.072 0.000 1.195 41 N HN 0.654 nan 8.380 nan 0.000 0.583 42 A N -0.227 122.624 122.820 0.052 0.000 2.024 42 A HA -0.111 4.209 4.320 0.001 0.000 0.220 42 A C 2.017 179.564 177.584 -0.063 0.000 1.164 42 A CA 1.660 53.687 52.037 -0.016 0.000 0.643 42 A CB -1.141 17.882 19.000 0.039 0.000 0.806 42 A HN 0.671 nan 8.150 nan 0.000 0.451 43 S N -0.754 114.932 115.700 -0.022 0.000 2.406 43 S HA -0.073 4.398 4.470 0.001 0.000 0.228 43 S C 1.871 176.463 174.600 -0.014 0.000 1.020 43 S CA 1.226 59.419 58.200 -0.011 0.000 0.965 43 S CB -0.251 62.953 63.200 0.007 0.000 0.798 43 S HN 0.389 nan 8.310 nan 0.000 0.488 44 V N 1.960 121.857 119.914 -0.028 0.000 2.270 44 V HA -0.135 3.985 4.120 0.001 0.000 0.245 44 V C 2.657 178.728 176.094 -0.038 0.000 1.043 44 V CA 1.658 63.945 62.300 -0.023 0.000 1.014 44 V CB -1.229 30.585 31.823 -0.015 0.000 0.645 44 V HN 0.514 nan 8.190 nan 0.000 0.447 45 A N -0.650 122.077 122.820 -0.154 0.000 1.978 45 A HA -0.273 4.048 4.320 0.001 0.000 0.220 45 A C 2.086 179.722 177.584 0.087 0.000 1.170 45 A CA 1.844 53.775 52.037 -0.175 0.000 0.636 45 A CB -0.457 18.023 19.000 -0.867 0.000 0.810 45 A HN 0.663 nan 8.150 nan 0.000 0.448 46 Q N -0.963 118.854 119.800 0.028 0.000 2.403 46 Q HA 0.027 4.367 4.340 0.001 0.000 0.203 46 Q C -0.472 175.653 176.000 0.207 0.000 0.932 46 Q CA 0.115 55.988 55.803 0.116 0.000 0.945 46 Q CB 0.279 29.001 28.738 -0.027 0.000 1.045 46 Q HN 0.491 nan 8.270 nan 0.000 0.511 47 D N 0.349 120.831 120.400 0.138 0.000 2.485 47 D HA 0.167 4.807 4.640 0.001 0.000 0.256 47 D C 0.647 177.002 176.300 0.090 0.000 1.141 47 D CA -0.242 53.813 54.000 0.092 0.000 0.942 47 D CB 0.167 40.996 40.800 0.048 0.000 1.003 47 D HN 0.058 nan 8.370 nan 0.000 0.507 48 I N 2.938 123.556 120.570 0.081 0.000 2.208 48 I HA -0.178 3.993 4.170 0.001 0.000 0.245 48 I C -0.699 175.434 176.117 0.026 0.000 1.097 48 I CA 0.897 62.233 61.300 0.060 0.000 1.363 48 I CB -0.965 37.014 38.000 -0.035 0.000 1.051 48 I HN 0.309 nan 8.210 nan 0.000 0.413 49 P HA -0.206 nan 4.420 nan 0.000 0.216 49 P C 1.565 178.867 177.300 0.002 0.000 1.150 49 P CA 1.481 64.580 63.100 -0.002 0.000 0.837 49 P CB -0.013 31.684 31.700 -0.005 0.000 0.786 50 K N -0.164 120.241 120.400 0.008 0.000 2.057 50 K HA -0.087 4.234 4.320 0.001 0.000 0.206 50 K C 1.970 178.561 176.600 -0.014 0.000 1.050 50 K CA 1.034 57.321 56.287 -0.000 0.000 0.935 50 K CB -0.598 31.906 32.500 0.005 0.000 0.715 50 K HN 0.044 nan 8.250 nan 0.000 0.439 51 L N 0.837 122.060 121.223 0.000 0.000 2.017 51 L HA -0.229 4.112 4.340 0.001 0.000 0.208 51 L C 2.665 179.516 176.870 -0.032 0.000 1.073 51 L CA 1.501 56.330 54.840 -0.020 0.000 0.745 51 L CB -0.472 41.609 42.059 0.036 0.000 0.894 51 L HN 0.317 nan 8.230 nan 0.000 0.432 52 Q N -0.117 119.678 119.800 -0.009 0.000 2.084 52 Q HA -0.262 4.079 4.340 0.001 0.000 0.202 52 Q C 2.266 178.254 176.000 -0.020 0.000 0.978 52 Q CA 1.609 57.404 55.803 -0.013 0.000 0.844 52 Q CB -0.108 28.627 28.738 -0.005 0.000 0.898 52 Q HN 0.346 nan 8.270 nan 0.000 0.426 53 K N 0.780 121.169 120.400 -0.018 0.000 2.063 53 K HA -0.138 4.182 4.320 0.001 0.000 0.208 53 K C 1.787 178.372 176.600 -0.026 0.000 1.048 53 K CA 1.025 57.302 56.287 -0.016 0.000 0.928 53 K CB -0.021 32.473 32.500 -0.011 0.000 0.713 53 K HN 0.172 nan 8.250 nan 0.000 0.442 54 L N -0.470 120.722 121.223 -0.052 0.000 2.478 54 L HA 0.053 4.394 4.340 0.001 0.000 0.223 54 L C 1.144 177.957 176.870 -0.094 0.000 1.140 54 L CA 0.599 55.387 54.840 -0.087 0.000 0.842 54 L CB -0.108 41.844 42.059 -0.178 0.000 0.953 54 L HN 0.573 nan 8.230 nan 0.000 0.452 55 G N 0.505 109.266 108.800 -0.065 0.000 2.147 55 G HA2 -0.240 3.721 3.960 0.001 0.000 0.244 55 G HA3 -0.240 3.721 3.960 0.001 0.000 0.244 55 G C 0.237 175.101 174.900 -0.059 0.000 1.005 55 G CA -0.435 44.639 45.100 -0.044 0.000 0.713 55 G HN 0.147 nan 8.290 nan 0.000 0.515 56 I N 1.957 122.466 120.570 -0.102 0.000 2.533 56 I HA 0.171 4.342 4.170 0.001 0.000 0.284 56 I C 1.894 177.993 176.117 -0.030 0.000 1.109 56 I CA 1.306 62.548 61.300 -0.097 0.000 1.412 56 I CB 0.636 38.551 38.000 -0.142 0.000 1.396 56 I HN 0.355 nan 8.210 nan 0.000 0.543 57 T N 2.523 117.093 114.554 0.027 0.000 3.034 57 T HA 0.126 4.477 4.350 0.001 0.000 0.248 57 T C 0.487 175.135 174.700 -0.086 0.000 1.040 57 T CA 0.263 62.375 62.100 0.020 0.000 1.107 57 T CB 0.075 69.016 68.868 0.120 0.000 0.932 57 T HN 0.533 nan 8.240 nan 0.000 0.474 58 H N -0.184 118.853 119.070 -0.055 0.000 2.572 58 H HA 0.758 5.315 4.556 0.001 0.000 0.359 58 H C -1.308 174.057 175.328 0.061 0.000 1.134 58 H CA -0.833 55.212 56.048 -0.005 0.000 1.187 58 H CB 2.132 31.787 29.762 -0.179 0.000 1.597 58 H HN 0.025 nan 8.280 nan 0.000 0.524 59 V N 3.666 123.693 119.914 0.190 0.000 2.443 59 V HA 0.165 4.285 4.120 0.001 0.000 0.293 59 V C -1.050 175.053 176.094 0.015 0.000 1.021 59 V CA -0.749 61.606 62.300 0.092 0.000 0.848 59 V CB 1.678 33.427 31.823 -0.122 0.000 0.998 59 V HN 0.461 nan 8.190 nan 0.000 0.424 60 L N 5.720 126.954 121.223 0.019 0.000 2.277 60 L HA 0.578 4.919 4.340 0.001 0.000 0.284 60 L C -0.118 176.556 176.870 -0.327 0.000 1.028 60 L CA -0.261 54.409 54.840 -0.283 0.000 0.835 60 L CB 0.916 42.901 42.059 -0.123 0.000 1.215 60 L HN 0.613 nan 8.230 nan 0.000 0.425 61 N N 4.195 122.608 118.700 -0.479 0.000 2.439 61 N HA 0.264 5.004 4.740 0.001 0.000 0.243 61 N C 0.437 175.685 175.510 -0.437 0.000 1.088 61 N CA 0.387 53.128 53.050 -0.515 0.000 0.940 61 N CB 1.357 39.784 38.487 -0.099 0.000 1.180 61 N HN 0.704 nan 8.380 nan 0.000 0.505 62 A N 2.732 125.287 122.820 -0.441 0.000 2.327 62 A HA 0.428 4.748 4.320 0.001 0.000 0.228 62 A C 0.832 178.252 177.584 -0.274 0.000 1.275 62 A CA 0.275 52.122 52.037 -0.317 0.000 0.875 62 A CB -0.172 18.679 19.000 -0.247 0.000 0.925 62 A HN 0.652 nan 8.150 nan 0.000 0.493 63 A N -0.125 122.559 122.820 -0.227 0.000 2.897 63 A HA 0.387 4.707 4.320 0.001 0.000 0.230 63 A C -0.116 177.487 177.584 0.032 0.000 0.896 63 A CA -0.281 51.702 52.037 -0.091 0.000 1.114 63 A CB -0.170 18.767 19.000 -0.104 0.000 1.230 63 A HN 0.412 nan 8.150 nan 0.000 0.481 64 E N 0.748 120.923 120.200 -0.043 0.000 2.324 64 E HA 0.473 4.824 4.350 0.001 0.000 0.271 64 E C 0.472 177.001 176.600 -0.118 0.000 1.028 64 E CA 0.805 57.194 56.400 -0.019 0.000 0.890 64 E CB 0.612 30.311 29.700 -0.002 0.000 1.004 64 E HN 0.720 nan 8.360 nan 0.000 0.431 65 G N 3.328 112.058 108.800 -0.116 0.000 2.315 65 G HA2 0.033 3.993 3.960 0.001 0.000 0.294 65 G HA3 0.033 3.993 3.960 0.001 0.000 0.294 65 G C -0.149 174.671 174.900 -0.134 0.000 1.300 65 G CA -0.739 44.183 45.100 -0.296 0.000 0.843 65 G HN 0.493 nan 8.290 nan 0.000 0.527 66 R N -0.399 120.010 120.500 -0.151 0.000 2.265 66 R HA 0.219 4.560 4.340 0.001 0.000 0.194 66 R C 1.752 178.080 176.300 0.047 0.000 0.931 66 R CA 0.695 56.773 56.100 -0.036 0.000 1.032 66 R CB 0.425 30.703 30.300 -0.037 0.000 0.980 66 R HN 0.596 nan 8.270 nan 0.000 0.497 67 S N 0.898 116.665 115.700 0.112 0.000 2.641 67 S HA 0.015 4.486 4.470 0.001 0.000 0.261 67 S C 1.115 175.812 174.600 0.162 0.000 1.257 67 S CA -0.701 57.615 58.200 0.192 0.000 0.983 67 S CB 0.410 63.741 63.200 0.219 0.000 0.990 67 S HN 0.290 nan 8.310 nan 0.000 0.572 68 F N -0.486 119.500 119.950 0.059 0.000 2.546 68 F HA 0.301 4.829 4.527 0.001 0.000 0.298 68 F C 1.518 177.309 175.800 -0.016 0.000 1.120 68 F CA 0.250 58.261 58.000 0.018 0.000 1.456 68 F CB -0.535 38.466 39.000 0.003 0.000 1.088 68 F HN 0.266 nan 8.300 nan 0.000 0.572 69 M N 0.491 119.592 119.600 -0.831 0.000 2.453 69 M HA 0.212 4.693 4.480 0.001 0.000 0.239 69 M C -0.769 175.125 176.300 -0.678 0.000 1.151 69 M CA 0.305 55.111 55.300 -0.823 0.000 0.989 69 M CB -1.518 30.481 32.600 -1.002 0.000 1.548 69 M HN 0.259 nan 8.290 nan 0.000 0.479 70 H N -2.052 116.903 119.070 -0.192 0.000 2.908 70 H HA 0.626 5.182 4.556 0.001 0.000 0.350 70 H C -0.791 174.503 175.328 -0.058 0.000 1.217 70 H CA -0.783 55.193 56.048 -0.120 0.000 1.168 70 H CB 1.953 31.645 29.762 -0.117 0.000 1.891 70 H HN -0.216 nan 8.280 nan 0.000 0.566 71 V N 1.162 121.144 119.914 0.114 0.000 2.378 71 V HA 0.162 4.282 4.120 0.001 0.000 0.288 71 V C -0.028 176.086 176.094 0.035 0.000 1.016 71 V CA -0.754 61.592 62.300 0.077 0.000 0.840 71 V CB 1.184 33.112 31.823 0.176 0.000 0.994 71 V HN 0.752 nan 8.190 nan 0.000 0.431 72 N N 3.853 122.534 118.700 -0.031 0.000 3.124 72 N HA 0.198 4.939 4.740 0.001 0.000 0.284 72 N C 0.112 175.517 175.510 -0.174 0.000 1.209 72 N CA -0.169 52.837 53.050 -0.074 0.000 1.149 72 N CB 0.274 38.723 38.487 -0.064 0.000 1.434 72 N HN 0.896 nan 8.380 nan 0.000 0.529 73 T N -0.901 113.560 114.554 -0.155 0.000 2.883 73 T HA 0.634 4.984 4.350 0.001 0.000 0.284 73 T C -0.529 174.022 174.700 -0.247 0.000 1.041 73 T CA -0.823 61.092 62.100 -0.309 0.000 1.007 73 T CB 1.862 70.516 68.868 -0.357 0.000 1.220 73 T HN 0.482 nan 8.240 nan 0.000 0.552 74 N N -1.423 116.995 118.700 -0.471 0.000 3.339 74 N HA 0.521 5.261 4.740 0.001 0.000 0.275 74 N C 0.802 175.901 175.510 -0.684 0.000 1.514 74 N CA -0.446 52.215 53.050 -0.648 0.000 0.879 74 N CB 0.317 38.684 38.487 -0.200 0.000 1.557 74 N HN 0.765 nan 8.380 nan 0.000 0.524 75 A N -0.176 122.427 122.820 -0.361 0.000 1.972 75 A HA -0.125 4.195 4.320 0.001 0.000 0.219 75 A C 1.511 179.100 177.584 0.008 0.000 1.169 75 A CA 1.843 53.853 52.037 -0.045 0.000 0.635 75 A CB -1.304 17.755 19.000 0.098 0.000 0.810 75 A HN 0.718 nan 8.150 nan 0.000 0.446 76 N N -1.764 116.915 118.700 -0.034 0.000 2.381 76 N HA -0.052 4.688 4.740 0.001 0.000 0.182 76 N C 1.236 176.712 175.510 -0.057 0.000 1.025 76 N CA 1.020 54.054 53.050 -0.027 0.000 0.888 76 N CB -0.251 38.222 38.487 -0.023 0.000 0.965 76 N HN 0.538 nan 8.380 nan 0.000 0.438 77 F N -0.007 119.780 119.950 -0.271 0.000 2.186 77 F HA -0.061 4.466 4.527 0.001 0.000 0.299 77 F C 0.548 176.055 175.800 -0.489 0.000 1.090 77 F CA 1.112 58.859 58.000 -0.423 0.000 1.307 77 F CB -0.049 38.576 39.000 -0.624 0.000 1.019 77 F HN 0.065 nan 8.300 nan 0.000 0.489 78 Y N 0.961 121.215 120.300 -0.077 0.000 2.645 78 Y HA 0.213 4.763 4.550 0.001 0.000 0.307 78 Y C 0.682 176.528 175.900 -0.091 0.000 1.151 78 Y CA -0.464 57.576 58.100 -0.100 0.000 1.291 78 Y CB -0.896 37.589 38.460 0.042 0.000 1.135 78 Y HN -0.191 nan 8.280 nan 0.000 0.523 79 K N 1.703 122.075 120.400 -0.047 0.000 2.416 79 K HA -0.061 4.259 4.320 0.001 0.000 0.283 79 K C -0.238 176.337 176.600 -0.041 0.000 1.037 79 K CA 0.437 56.706 56.287 -0.030 0.000 0.995 79 K CB 0.147 32.615 32.500 -0.053 0.000 0.938 79 K HN 0.379 nan 8.250 nan 0.000 0.475 80 D N 2.083 122.475 120.400 -0.012 0.000 2.837 80 D HA -0.159 4.481 4.640 0.001 0.000 0.230 80 D C 0.490 176.779 176.300 -0.020 0.000 1.152 80 D CA 1.538 55.528 54.000 -0.017 0.000 0.736 80 D CB -1.316 39.468 40.800 -0.026 0.000 1.084 80 D HN 0.648 nan 8.370 nan 0.000 0.429 81 S N -2.118 113.581 115.700 -0.002 0.000 2.505 81 S HA 0.410 4.880 4.470 0.001 0.000 0.216 81 S C 1.737 176.344 174.600 0.010 0.000 1.018 81 S CA 0.921 59.124 58.200 0.005 0.000 0.911 81 S CB 1.319 64.541 63.200 0.036 0.000 0.818 81 S HN 0.969 nan 8.310 nan 0.000 0.497 82 G N 1.283 110.089 108.800 0.009 0.000 2.157 82 G HA2 -0.198 3.762 3.960 0.001 0.000 0.248 82 G HA3 -0.198 3.762 3.960 0.001 0.000 0.248 82 G C -0.068 174.809 174.900 -0.039 0.000 0.979 82 G CA 0.136 45.230 45.100 -0.011 0.000 0.650 82 G HN 0.573 nan 8.290 nan 0.000 0.529 83 I N 2.074 122.637 120.570 -0.012 0.000 2.331 83 I HA 0.324 4.494 4.170 0.001 0.000 0.292 83 I C 0.530 176.600 176.117 -0.078 0.000 0.998 83 I CA -0.421 60.832 61.300 -0.078 0.000 1.267 83 I CB 1.471 39.428 38.000 -0.071 0.000 1.386 83 I HN -0.005 nan 8.210 nan 0.000 0.476 84 T N 5.802 120.233 114.554 -0.205 0.000 2.817 84 T HA 0.256 4.606 4.350 0.001 0.000 0.293 84 T C -0.742 174.043 174.700 0.141 0.000 0.964 84 T CA -0.060 61.995 62.100 -0.075 0.000 1.085 84 T CB 0.563 69.244 68.868 -0.312 0.000 0.921 84 T HN 0.318 nan 8.240 nan 0.000 0.502 85 Y N 3.067 123.412 120.300 0.074 0.000 2.468 85 Y HA 0.688 5.238 4.550 0.001 0.000 0.342 85 Y C -1.249 174.587 175.900 -0.107 0.000 1.021 85 Y CA -1.495 56.613 58.100 0.014 0.000 1.079 85 Y CB 1.230 39.734 38.460 0.073 0.000 1.226 85 Y HN 0.540 nan 8.280 nan 0.000 0.460 86 L N 4.640 125.205 121.223 -1.097 0.000 2.470 86 L HA 0.814 5.155 4.340 0.001 0.000 0.268 86 L C -0.989 175.149 176.870 -1.220 0.000 0.964 86 L CA -0.153 54.034 54.840 -1.088 0.000 0.839 86 L CB 2.084 43.194 42.059 -1.581 0.000 1.276 86 L HN 0.771 nan 8.230 nan 0.000 0.403 87 G N 5.192 113.570 108.800 -0.704 0.000 2.461 87 G HA2 0.709 4.670 3.960 0.001 0.000 0.323 87 G HA3 0.709 4.670 3.960 0.001 0.000 0.323 87 G C -1.346 173.402 174.900 -0.252 0.000 1.229 87 G CA -0.447 44.411 45.100 -0.403 0.000 0.941 87 G HN 0.562 nan 8.290 nan 0.000 0.477 88 I N 1.359 121.760 120.570 -0.281 0.000 2.447 88 I HA 0.265 4.436 4.170 0.001 0.000 0.287 88 I C -0.123 175.803 176.117 -0.319 0.000 1.023 88 I CA -0.736 60.352 61.300 -0.354 0.000 1.083 88 I CB 2.428 40.145 38.000 -0.472 0.000 1.245 88 I HN 0.257 nan 8.210 nan 0.000 0.434 89 K N 6.149 126.385 120.400 -0.273 0.000 2.127 89 K HA 0.549 4.870 4.320 0.001 0.000 0.261 89 K C -0.385 176.017 176.600 -0.330 0.000 1.129 89 K CA -0.154 56.003 56.287 -0.218 0.000 0.993 89 K CB 0.692 33.120 32.500 -0.120 0.000 1.410 89 K HN 0.622 nan 8.250 nan 0.000 0.380 90 A N 3.277 125.816 122.820 -0.468 0.000 2.380 90 A HA 0.526 4.847 4.320 0.001 0.000 0.315 90 A C -0.718 176.455 177.584 -0.685 0.000 1.101 90 A CA -1.009 50.401 52.037 -1.046 0.000 0.771 90 A CB 0.963 19.426 19.000 -0.895 0.000 1.287 90 A HN 0.530 nan 8.150 nan 0.000 0.436 91 N N 0.929 119.037 118.700 -0.987 0.000 2.370 91 N HA 0.301 5.041 4.740 0.001 0.000 0.303 91 N C -1.446 173.983 175.510 -0.134 0.000 1.103 91 N CA -0.406 52.451 53.050 -0.323 0.000 0.848 91 N CB 1.941 40.398 38.487 -0.051 0.000 1.235 91 N HN 0.696 nan 8.380 nan 0.000 0.496 92 D N 0.893 121.227 120.400 -0.109 0.000 2.713 92 D HA 0.101 4.741 4.640 0.001 0.000 0.229 92 D C -0.528 175.680 176.300 -0.153 0.000 1.136 92 D CA -0.222 53.749 54.000 -0.047 0.000 1.010 92 D CB -0.268 40.489 40.800 -0.072 0.000 1.084 92 D HN 0.493 nan 8.370 nan 0.000 0.495 93 T N -1.972 112.515 114.554 -0.111 0.000 2.916 93 T HA 0.221 4.571 4.350 0.001 0.000 0.292 93 T C 0.985 175.565 174.700 -0.200 0.000 1.064 93 T CA -0.872 61.159 62.100 -0.115 0.000 1.011 93 T CB 1.526 70.405 68.868 0.017 0.000 1.152 93 T HN 0.227 nan 8.240 nan 0.000 0.510 94 Q N -0.170 119.528 119.800 -0.171 0.000 2.488 94 Q HA 0.033 4.374 4.340 0.001 0.000 0.211 94 Q C 0.921 176.909 176.000 -0.020 0.000 0.967 94 Q CA 0.877 56.587 55.803 -0.155 0.000 0.926 94 Q CB 0.079 28.746 28.738 -0.119 0.000 0.992 94 Q HN 0.590 nan 8.270 nan 0.000 0.506 95 E N 0.026 120.245 120.200 0.031 0.000 2.498 95 E HA 0.121 4.472 4.350 0.001 0.000 0.203 95 E C -0.947 175.700 176.600 0.079 0.000 1.013 95 E CA -0.414 56.015 56.400 0.048 0.000 0.927 95 E CB 0.249 29.964 29.700 0.025 0.000 1.012 95 E HN 0.292 nan 8.360 nan 0.000 0.482 96 F N 2.213 122.230 119.950 0.111 0.000 2.472 96 F HA 0.153 4.680 4.527 0.001 0.000 0.364 96 F C 0.646 176.575 175.800 0.216 0.000 1.090 96 F CA -0.589 57.515 58.000 0.173 0.000 1.188 96 F CB 0.467 39.609 39.000 0.235 0.000 1.105 96 F HN -0.258 nan 8.300 nan 0.000 0.536 97 N N 6.336 124.689 118.700 -0.578 0.000 2.807 97 N HA 0.033 4.773 4.740 0.001 0.000 0.259 97 N C 0.684 176.068 175.510 -0.210 0.000 1.149 97 N CA -0.032 52.839 53.050 -0.298 0.000 1.042 97 N CB 0.147 38.453 38.487 -0.301 0.000 1.367 97 N HN 0.768 nan 8.380 nan 0.000 0.516 98 L N 2.471 123.708 121.223 0.024 0.000 2.291 98 L HA -0.023 4.317 4.340 0.001 0.000 0.214 98 L C 2.143 178.752 176.870 -0.435 0.000 1.120 98 L CA 1.271 56.127 54.840 0.027 0.000 0.799 98 L CB -0.748 41.158 42.059 -0.255 0.000 0.925 98 L HN 0.617 nan 8.230 nan 0.000 0.446 99 S N -0.837 114.380 115.700 -0.805 0.000 2.419 99 S HA -0.153 4.317 4.470 0.001 0.000 0.235 99 S C 2.067 176.204 174.600 -0.771 0.000 1.019 99 S CA 0.805 58.114 58.200 -1.485 0.000 0.982 99 S CB -0.788 61.894 63.200 -0.862 0.000 0.789 99 S HN 0.433 nan 8.310 nan 0.000 0.490 100 A N -0.100 122.459 122.820 -0.435 0.000 2.172 100 A HA 0.144 4.464 4.320 0.001 0.000 0.216 100 A C 1.433 178.737 177.584 -0.466 0.000 1.154 100 A CA 0.777 52.570 52.037 -0.407 0.000 0.701 100 A CB -0.712 18.013 19.000 -0.459 0.000 0.789 100 A HN 0.700 nan 8.150 nan 0.000 0.465 101 Y N -2.754 117.454 120.300 -0.153 0.000 2.467 101 Y HA 0.219 4.770 4.550 0.001 0.000 0.250 101 Y C 1.417 177.399 175.900 0.137 0.000 1.155 101 Y CA -0.734 57.361 58.100 -0.008 0.000 1.249 101 Y CB 0.107 38.577 38.460 0.017 0.000 1.146 101 Y HN 0.254 nan 8.280 nan 0.000 0.524 102 F N 0.865 120.870 119.950 0.090 0.000 2.069 102 F HA -0.204 4.324 4.527 0.001 0.000 0.298 102 F C 2.254 178.094 175.800 0.067 0.000 1.113 102 F CA 1.163 59.201 58.000 0.063 0.000 1.214 102 F CB -0.784 38.235 39.000 0.031 0.000 0.978 102 F HN 0.103 nan 8.300 nan 0.000 0.474 103 E N 0.339 120.684 120.200 0.242 0.000 2.058 103 E HA -0.194 4.157 4.350 0.001 0.000 0.194 103 E C 2.384 179.069 176.600 0.141 0.000 0.997 103 E CA 1.047 57.535 56.400 0.147 0.000 0.801 103 E CB -0.337 29.413 29.700 0.082 0.000 0.746 103 E HN 0.406 nan 8.360 nan 0.000 0.450 104 R N 0.381 120.961 120.500 0.133 0.000 2.083 104 R HA -0.112 4.228 4.340 0.001 0.000 0.237 104 R C 2.390 178.788 176.300 0.164 0.000 1.137 104 R CA 1.398 57.578 56.100 0.133 0.000 0.951 104 R CB -0.396 29.983 30.300 0.131 0.000 0.851 104 R HN 0.103 nan 8.270 nan 0.000 0.434 105 A N 1.344 124.271 122.820 0.178 0.000 1.898 105 A HA -0.063 4.257 4.320 0.001 0.000 0.216 105 A C 2.398 180.100 177.584 0.196 0.000 1.181 105 A CA 1.551 53.687 52.037 0.164 0.000 0.620 105 A CB -0.643 18.442 19.000 0.142 0.000 0.819 105 A HN 0.393 nan 8.150 nan 0.000 0.442 106 A N -0.227 122.726 122.820 0.221 0.000 1.972 106 A HA -0.167 4.153 4.320 0.001 0.000 0.219 106 A C 1.744 179.483 177.584 0.258 0.000 1.169 106 A CA 1.899 54.131 52.037 0.324 0.000 0.635 106 A CB -0.494 18.669 19.000 0.270 0.000 0.810 106 A HN 0.461 nan 8.150 nan 0.000 0.446 107 D N -1.199 119.315 120.400 0.191 0.000 2.103 107 D HA -0.091 4.549 4.640 0.001 0.000 0.199 107 D C 1.588 177.973 176.300 0.143 0.000 0.978 107 D CA 1.050 55.140 54.000 0.150 0.000 0.829 107 D CB -0.422 40.459 40.800 0.135 0.000 0.981 107 D HN 0.448 nan 8.370 nan 0.000 0.464 108 F N 1.198 121.159 119.950 0.019 0.000 2.171 108 F HA -0.090 4.438 4.527 0.001 0.000 0.300 108 F C 2.120 177.866 175.800 -0.091 0.000 1.090 108 F CA 0.978 58.969 58.000 -0.015 0.000 1.293 108 F CB -0.150 38.843 39.000 -0.011 0.000 1.013 108 F HN -0.119 nan 8.300 nan 0.000 0.486 109 I N -0.101 120.432 120.570 -0.062 0.000 2.202 109 I HA -0.278 3.892 4.170 0.001 0.000 0.242 109 I C 2.069 178.015 176.117 -0.285 0.000 1.091 109 I CA 1.406 62.527 61.300 -0.299 0.000 1.368 109 I CB -0.553 37.116 38.000 -0.550 0.000 1.058 109 I HN 0.026 nan 8.210 nan 0.000 0.410 110 D N 0.347 120.706 120.400 -0.068 0.000 2.149 110 D HA -0.235 4.406 4.640 0.001 0.000 0.198 110 D C 2.075 178.300 176.300 -0.126 0.000 0.990 110 D CA 1.153 55.152 54.000 -0.002 0.000 0.839 110 D CB -0.160 40.698 40.800 0.097 0.000 0.948 110 D HN 0.395 nan 8.370 nan 0.000 0.460 111 Q N 0.095 119.775 119.800 -0.199 0.000 2.050 111 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 111 Q C 2.097 177.822 176.000 -0.458 0.000 0.980 111 Q CA 1.536 57.184 55.803 -0.258 0.000 0.840 111 Q CB -0.044 28.541 28.738 -0.253 0.000 0.898 111 Q HN 0.199 nan 8.270 nan 0.000 0.424 112 A N 0.770 123.097 122.820 -0.822 0.000 1.908 112 A HA -0.179 4.141 4.320 0.001 0.000 0.218 112 A C 2.031 179.328 177.584 -0.478 0.000 1.181 112 A CA 1.296 52.651 52.037 -1.136 0.000 0.627 112 A CB -0.743 17.587 19.000 -1.115 0.000 0.818 112 A HN 0.443 nan 8.150 nan 0.000 0.445 113 L N -1.035 120.000 121.223 -0.312 0.000 2.141 113 L HA -0.135 4.205 4.340 0.001 0.000 0.209 113 L C 2.974 179.781 176.870 -0.106 0.000 1.094 113 L CA 0.861 55.606 54.840 -0.159 0.000 0.763 113 L CB -0.558 41.440 42.059 -0.102 0.000 0.908 113 L HN 0.445 nan 8.230 nan 0.000 0.437 114 A N -0.537 122.215 122.820 -0.113 0.000 2.067 114 A HA -0.172 4.148 4.320 0.001 0.000 0.219 114 A C 1.408 178.960 177.584 -0.053 0.000 1.158 114 A CA 0.449 52.447 52.037 -0.066 0.000 0.661 114 A CB -0.395 18.570 19.000 -0.058 0.000 0.801 114 A HN 0.421 nan 8.150 nan 0.000 0.452 115 Q N 0.896 120.652 119.800 -0.074 0.000 2.313 115 Q HA 0.209 4.549 4.340 0.001 0.000 0.266 115 Q C -0.674 175.316 176.000 -0.017 0.000 0.989 115 Q CA -0.136 55.650 55.803 -0.028 0.000 0.890 115 Q CB 0.352 29.093 28.738 0.005 0.000 1.200 115 Q HN 0.367 nan 8.270 nan 0.000 0.396 116 K N 4.181 124.580 120.400 -0.002 0.000 2.419 116 K HA -0.053 4.268 4.320 0.001 0.000 0.282 116 K C -0.355 176.249 176.600 0.008 0.000 1.056 116 K CA 0.173 56.461 56.287 0.001 0.000 1.035 116 K CB 0.217 32.719 32.500 0.004 0.000 0.921 116 K HN 0.756 nan 8.250 nan 0.000 0.472 117 N N 0.304 119.008 118.700 0.007 0.000 2.850 117 N HA -0.125 4.616 4.740 0.001 0.000 0.249 117 N C 0.021 175.544 175.510 0.021 0.000 1.060 117 N CA 1.207 54.266 53.050 0.015 0.000 0.825 117 N CB -1.530 36.967 38.487 0.017 0.000 1.132 117 N HN 0.819 nan 8.380 nan 0.000 0.564 118 G N 0.205 109.009 108.800 0.007 0.000 2.365 118 G HA2 0.430 4.391 3.960 0.001 0.000 0.249 118 G HA3 0.430 4.391 3.960 0.001 0.000 0.249 118 G C 0.070 174.971 174.900 0.001 0.000 1.288 118 G CA -0.045 45.058 45.100 0.005 0.000 0.887 118 G HN 0.212 nan 8.290 nan 0.000 0.524 119 R N 0.807 121.333 120.500 0.044 0.000 2.532 119 R HA 0.484 4.825 4.340 0.001 0.000 0.297 119 R C -1.076 175.268 176.300 0.073 0.000 0.984 119 R CA -0.598 55.548 56.100 0.078 0.000 0.884 119 R CB 2.496 32.857 30.300 0.101 0.000 1.182 119 R HN 0.454 nan 8.270 nan 0.000 0.442 120 V N 5.376 125.340 119.914 0.084 0.000 2.513 120 V HA 0.494 4.614 4.120 0.001 0.000 0.299 120 V C -0.876 175.320 176.094 0.169 0.000 1.035 120 V CA -0.798 61.553 62.300 0.086 0.000 0.889 120 V CB 1.589 33.388 31.823 -0.039 0.000 0.988 120 V HN 0.666 nan 8.190 nan 0.000 0.440 121 L N 7.423 128.732 121.223 0.143 0.000 2.262 121 L HA 0.554 4.894 4.340 0.001 0.000 0.288 121 L C -0.900 176.076 176.870 0.176 0.000 1.035 121 L CA -0.494 54.445 54.840 0.164 0.000 0.820 121 L CB 1.628 43.750 42.059 0.105 0.000 1.204 121 L HN 0.524 nan 8.230 nan 0.000 0.424 122 V N 4.743 124.745 119.914 0.146 0.000 2.318 122 V HA 0.314 4.434 4.120 0.001 0.000 0.271 122 V C -0.230 175.928 176.094 0.107 0.000 1.030 122 V CA -0.569 61.777 62.300 0.076 0.000 0.844 122 V CB 0.738 32.573 31.823 0.021 0.000 1.015 122 V HN 0.861 nan 8.190 nan 0.000 0.460 123 H N 3.005 122.087 119.070 0.020 0.000 2.855 123 H HA 0.899 5.456 4.556 0.001 0.000 0.363 123 H C -0.045 175.286 175.328 0.005 0.000 1.185 123 H CA -0.381 55.684 56.048 0.028 0.000 1.174 123 H CB 1.783 31.574 29.762 0.049 0.000 1.857 123 H HN 0.659 nan 8.280 nan 0.000 0.565 124 C N 0.345 119.670 119.300 0.042 0.000 3.922 124 C HA 0.589 5.049 4.460 0.001 0.000 0.322 124 C C 1.627 176.709 174.990 0.153 0.000 4.831 124 C CA -0.459 58.543 59.018 -0.026 0.000 1.558 124 C CB 0.852 28.564 27.740 -0.046 0.000 5.557 124 C HN 0.945 nan 8.230 nan 0.000 0.519 125 R N 0.511 121.041 120.500 0.051 0.000 2.066 125 R HA 0.160 4.500 4.340 0.001 0.000 0.224 125 R C 1.842 178.180 176.300 0.063 0.000 1.122 125 R CA 1.881 58.007 56.100 0.044 0.000 0.974 125 R CB -0.239 30.032 30.300 -0.047 0.000 0.871 125 R HN 0.750 nan 8.270 nan 0.000 0.435 126 E N -1.444 118.795 120.200 0.066 0.000 2.413 126 E HA 0.214 4.564 4.350 0.001 0.000 0.203 126 E C 0.505 177.185 176.600 0.134 0.000 0.957 126 E CA 0.739 57.189 56.400 0.083 0.000 0.950 126 E CB 0.895 30.632 29.700 0.063 0.000 0.957 126 E HN 0.470 nan 8.360 nan 0.000 0.497 127 G N 1.461 110.347 108.800 0.142 0.000 2.198 127 G HA2 -0.340 3.621 3.960 0.001 0.000 0.257 127 G HA3 -0.340 3.621 3.960 0.001 0.000 0.257 127 G C 0.389 175.398 174.900 0.182 0.000 1.042 127 G CA 0.865 46.051 45.100 0.144 0.000 0.791 127 G HN 0.375 nan 8.290 nan 0.000 0.502 128 Y N -0.553 119.770 120.300 0.037 0.000 2.607 128 Y HA 0.467 5.018 4.550 0.001 0.000 0.276 128 Y C 2.341 178.268 175.900 0.046 0.000 1.117 128 Y CA 1.671 59.792 58.100 0.035 0.000 1.273 128 Y CB 0.486 38.958 38.460 0.020 0.000 1.282 128 Y HN 0.342 nan 8.280 nan 0.000 0.514 129 S N -1.048 114.722 115.700 0.117 0.000 3.249 129 S HA 0.183 4.654 4.470 0.001 0.000 0.237 129 S C 1.834 176.565 174.600 0.219 0.000 1.007 129 S CA 0.080 58.354 58.200 0.123 0.000 0.811 129 S CB -0.137 63.159 63.200 0.160 0.000 0.832 129 S HN 0.272 nan 8.310 nan 0.000 0.573 130 R N 1.391 122.010 120.500 0.199 0.000 2.070 130 R HA -0.041 4.300 4.340 0.001 0.000 0.233 130 R C 2.703 178.972 176.300 -0.052 0.000 1.137 130 R CA 2.006 58.143 56.100 0.062 0.000 0.945 130 R CB -0.467 29.829 30.300 -0.007 0.000 0.845 130 R HN 0.607 nan 8.270 nan 0.000 0.430 131 S N 0.345 116.028 115.700 -0.027 0.000 2.368 131 S HA 0.007 4.478 4.470 0.001 0.000 0.224 131 S C -1.001 173.586 174.600 -0.022 0.000 1.029 131 S CA 0.614 58.792 58.200 -0.038 0.000 0.988 131 S CB -1.059 62.130 63.200 -0.019 0.000 0.838 131 S HN 0.118 nan 8.310 nan 0.000 0.462 132 P HA 0.046 nan 4.420 nan 0.000 0.221 132 P C 1.340 178.620 177.300 -0.033 0.000 1.150 132 P CA 1.258 64.348 63.100 -0.018 0.000 0.800 132 P CB -0.382 31.302 31.700 -0.028 0.000 0.787 133 T N -0.248 114.288 114.554 -0.029 0.000 2.746 133 T HA -0.116 4.235 4.350 0.001 0.000 0.267 133 T C 1.702 176.335 174.700 -0.112 0.000 1.039 133 T CA 1.090 63.163 62.100 -0.045 0.000 1.142 133 T CB -0.885 67.944 68.868 -0.066 0.000 0.866 133 T HN 0.082 nan 8.240 nan 0.000 0.444 134 L N 0.695 121.873 121.223 -0.075 0.000 2.046 134 L HA -0.087 4.253 4.340 0.001 0.000 0.208 134 L C 2.647 179.467 176.870 -0.083 0.000 1.077 134 L CA 0.985 55.785 54.840 -0.067 0.000 0.747 134 L CB -0.647 41.406 42.059 -0.010 0.000 0.896 134 L HN 0.177 nan 8.230 nan 0.000 0.432 135 V N 0.034 119.917 119.914 -0.052 0.000 2.358 135 V HA -0.257 3.863 4.120 0.001 0.000 0.246 135 V C 2.272 178.365 176.094 -0.001 0.000 1.047 135 V CA 1.614 63.906 62.300 -0.014 0.000 1.035 135 V CB -0.254 31.554 31.823 -0.024 0.000 0.658 135 V HN 0.306 nan 8.190 nan 0.000 0.452 136 I N 0.556 121.088 120.570 -0.064 0.000 2.315 136 I HA -0.201 3.969 4.170 0.001 0.000 0.248 136 I C 2.608 178.630 176.117 -0.158 0.000 1.117 136 I CA 1.365 62.615 61.300 -0.082 0.000 1.404 136 I CB -0.504 37.448 38.000 -0.080 0.000 1.071 136 I HN 0.266 nan 8.210 nan 0.000 0.419 137 A N 0.171 122.808 122.820 -0.306 0.000 1.898 137 A HA -0.273 4.047 4.320 0.001 0.000 0.216 137 A C 2.295 179.728 177.584 -0.251 0.000 1.181 137 A CA 1.457 53.182 52.037 -0.521 0.000 0.620 137 A CB -1.024 17.206 19.000 -1.283 0.000 0.819 137 A HN 0.521 nan 8.150 nan 0.000 0.442 138 Y N 0.746 120.909 120.300 -0.227 0.000 2.128 138 Y HA -0.220 4.330 4.550 0.001 0.000 0.284 138 Y C 1.932 177.771 175.900 -0.102 0.000 1.154 138 Y CA 2.040 60.065 58.100 -0.126 0.000 1.149 138 Y CB -0.342 38.069 38.460 -0.083 0.000 0.976 138 Y HN 0.216 nan 8.280 nan 0.000 0.505 139 L N -0.513 120.663 121.223 -0.078 0.000 2.083 139 L HA -0.279 4.061 4.340 0.001 0.000 0.209 139 L C 2.473 179.235 176.870 -0.181 0.000 1.083 139 L CA 1.687 56.443 54.840 -0.141 0.000 0.752 139 L CB -0.519 41.525 42.059 -0.025 0.000 0.899 139 L HN 0.386 nan 8.230 nan 0.000 0.433 140 M N -1.393 118.111 119.600 -0.160 0.000 2.123 140 M HA -0.181 4.300 4.480 0.001 0.000 0.263 140 M C 2.374 178.583 176.300 -0.152 0.000 1.069 140 M CA 1.771 56.990 55.300 -0.135 0.000 1.133 140 M CB -0.271 32.259 32.600 -0.117 0.000 1.356 140 M HN 0.201 nan 8.290 nan 0.000 0.415 141 M N -0.479 119.012 119.600 -0.182 0.000 2.077 141 M HA -0.129 4.352 4.480 0.001 0.000 0.261 141 M C 2.027 178.200 176.300 -0.212 0.000 1.070 141 M CA 1.462 56.665 55.300 -0.161 0.000 1.125 141 M CB -0.214 32.309 32.600 -0.129 0.000 1.339 141 M HN 0.109 nan 8.290 nan 0.000 0.409 142 R N -0.091 120.182 120.500 -0.379 0.000 2.276 142 R HA 0.081 4.422 4.340 0.001 0.000 0.196 142 R C 1.108 177.206 176.300 -0.337 0.000 0.961 142 R CA 0.642 56.483 56.100 -0.431 0.000 1.024 142 R CB 0.027 29.845 30.300 -0.803 0.000 0.940 142 R HN 0.534 nan 8.270 nan 0.000 0.480 143 Q N 0.044 119.672 119.800 -0.287 0.000 2.164 143 Q HA 0.181 4.522 4.340 0.001 0.000 0.226 143 Q C -0.297 175.632 176.000 -0.118 0.000 0.813 143 Q CA -0.183 55.515 55.803 -0.175 0.000 0.978 143 Q CB 0.983 29.633 28.738 -0.147 0.000 1.149 143 Q HN 0.128 nan 8.270 nan 0.000 0.489 144 K N 0.507 120.835 120.400 -0.119 0.000 3.069 144 K HA -0.171 4.150 4.320 0.001 0.000 0.267 144 K C -0.098 176.462 176.600 -0.066 0.000 1.082 144 K CA 0.520 56.758 56.287 -0.083 0.000 0.782 144 K CB -1.381 31.080 32.500 -0.065 0.000 1.230 144 K HN 0.279 nan 8.250 nan 0.000 0.488 145 M N 1.999 121.554 119.600 -0.075 0.000 2.277 145 M HA 0.069 4.549 4.480 0.001 0.000 0.350 145 M C 0.585 176.855 176.300 -0.050 0.000 1.180 145 M CA -0.335 54.931 55.300 -0.057 0.000 1.103 145 M CB 0.680 33.244 32.600 -0.060 0.000 1.577 145 M HN 0.166 nan 8.290 nan 0.000 0.459 146 D N 2.421 122.800 120.400 -0.035 0.000 2.358 146 D HA -0.003 4.637 4.640 0.001 0.000 0.244 146 D C 0.814 177.098 176.300 -0.027 0.000 1.163 146 D CA -0.473 53.511 54.000 -0.027 0.000 0.945 146 D CB 1.338 42.128 40.800 -0.018 0.000 1.152 146 D HN 0.463 nan 8.370 nan 0.000 0.451 147 V N 1.586 121.488 119.914 -0.020 0.000 2.392 147 V HA -0.270 3.850 4.120 0.001 0.000 0.249 147 V C 2.422 178.510 176.094 -0.011 0.000 1.059 147 V CA 1.840 64.130 62.300 -0.017 0.000 1.051 147 V CB -0.522 31.300 31.823 -0.003 0.000 0.658 147 V HN 0.554 nan 8.190 nan 0.000 0.455 148 K N -0.392 120.005 120.400 -0.005 0.000 2.002 148 K HA -0.128 4.193 4.320 0.001 0.000 0.209 148 K C 2.349 178.945 176.600 -0.007 0.000 1.048 148 K CA 1.782 58.067 56.287 -0.002 0.000 0.930 148 K CB -0.384 32.116 32.500 0.000 0.000 0.714 148 K HN 0.518 nan 8.250 nan 0.000 0.438 149 S N 0.931 116.624 115.700 -0.012 0.000 2.368 149 S HA -0.164 4.306 4.470 0.001 0.000 0.225 149 S C 2.111 176.700 174.600 -0.017 0.000 1.030 149 S CA 1.361 59.552 58.200 -0.014 0.000 0.999 149 S CB -0.218 62.971 63.200 -0.018 0.000 0.844 149 S HN 0.435 nan 8.310 nan 0.000 0.459 150 A N 1.229 124.035 122.820 -0.024 0.000 1.898 150 A HA 0.054 4.375 4.320 0.001 0.000 0.216 150 A C 2.145 179.716 177.584 -0.022 0.000 1.181 150 A CA 1.189 53.210 52.037 -0.027 0.000 0.620 150 A CB -0.697 18.277 19.000 -0.043 0.000 0.819 150 A HN 0.461 nan 8.150 nan 0.000 0.442 151 L N -0.365 120.847 121.223 -0.018 0.000 2.141 151 L HA -0.124 4.217 4.340 0.001 0.000 0.209 151 L C 2.466 179.331 176.870 -0.007 0.000 1.094 151 L CA 1.796 56.629 54.840 -0.013 0.000 0.763 151 L CB -0.167 41.890 42.059 -0.004 0.000 0.908 151 L HN 0.333 nan 8.230 nan 0.000 0.437 152 S N 0.198 115.894 115.700 -0.005 0.000 2.368 152 S HA -0.127 4.343 4.470 0.001 0.000 0.225 152 S C 1.905 176.502 174.600 -0.005 0.000 1.030 152 S CA 1.327 59.525 58.200 -0.003 0.000 0.999 152 S CB -0.261 62.937 63.200 -0.003 0.000 0.844 152 S HN 0.344 nan 8.310 nan 0.000 0.459 153 I N 1.522 122.087 120.570 -0.010 0.000 2.179 153 I HA -0.107 4.063 4.170 0.001 0.000 0.242 153 I C 2.317 178.427 176.117 -0.013 0.000 1.088 153 I CA 1.178 62.471 61.300 -0.012 0.000 1.357 153 I CB -1.562 36.430 38.000 -0.013 0.000 1.051 153 I HN 0.168 nan 8.210 nan 0.000 0.409 154 V N 0.983 120.889 119.914 -0.013 0.000 2.307 154 V HA -0.222 3.899 4.120 0.001 0.000 0.245 154 V C 2.689 178.777 176.094 -0.008 0.000 1.045 154 V CA 1.697 63.988 62.300 -0.015 0.000 1.024 154 V CB -0.853 30.959 31.823 -0.018 0.000 0.651 154 V HN 0.302 nan 8.190 nan 0.000 0.449 155 R N 0.626 121.123 120.500 -0.006 0.000 2.120 155 R HA -0.174 4.166 4.340 0.001 0.000 0.234 155 R C 2.251 178.557 176.300 0.011 0.000 1.123 155 R CA 1.717 57.819 56.100 0.004 0.000 0.975 155 R CB -0.732 29.573 30.300 0.009 0.000 0.866 155 R HN 0.639 nan 8.270 nan 0.000 0.446 156 Q N -0.441 119.362 119.800 0.005 0.000 2.226 156 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 156 Q C 0.568 176.571 176.000 0.006 0.000 0.975 156 Q CA 1.574 57.380 55.803 0.005 0.000 0.866 156 Q CB 0.099 28.837 28.738 -0.001 0.000 0.915 156 Q HN 0.412 nan 8.270 nan 0.000 0.440 157 N N -0.409 118.292 118.700 0.002 0.000 2.220 157 N HA 0.098 4.839 4.740 0.001 0.000 0.195 157 N C -0.433 175.086 175.510 0.015 0.000 1.123 157 N CA 0.168 53.218 53.050 0.000 0.000 0.874 157 N CB 0.970 39.445 38.487 -0.021 0.000 0.995 157 N HN 0.061 nan 8.380 nan 0.000 0.498 158 R N 0.828 121.343 120.500 0.025 0.000 2.561 158 R HA 0.135 4.475 4.340 0.001 0.000 0.266 158 R C -1.543 174.794 176.300 0.062 0.000 1.091 158 R CA -0.460 55.669 56.100 0.048 0.000 0.927 158 R CB 1.311 31.640 30.300 0.048 0.000 1.240 158 R HN -0.180 nan 8.270 nan 0.000 0.449 159 E N 4.078 124.339 120.200 0.103 0.000 2.265 159 E HA 0.210 4.560 4.350 0.001 0.000 0.272 159 E C -0.242 176.451 176.600 0.155 0.000 1.067 159 E CA 0.241 56.731 56.400 0.150 0.000 0.900 159 E CB 0.398 30.220 29.700 0.204 0.000 1.017 159 E HN 0.405 nan 8.360 nan 0.000 0.431 160 I N -1.419 119.136 120.570 -0.025 0.000 3.042 160 I HA 0.904 5.074 4.170 0.001 0.000 0.310 160 I C 0.118 175.819 176.117 -0.693 0.000 1.117 160 I CA -1.236 59.834 61.300 -0.383 0.000 1.003 160 I CB 2.674 40.556 38.000 -0.198 0.000 1.228 160 I HN 0.364 nan 8.210 nan 0.000 0.443 161 G N 2.675 110.755 108.800 -1.199 0.000 3.982 161 G HA2 0.476 4.436 3.960 0.001 0.000 0.274 161 G HA3 0.476 4.436 3.960 0.001 0.000 0.274 161 G C -3.131 171.476 174.900 -0.490 0.000 1.847 161 G CA -0.721 43.901 45.100 -0.796 0.000 0.608 161 G HN 0.422 nan 8.290 nan 0.000 0.407 162 P HA 0.084 nan 4.420 nan 0.000 0.267 162 P C 0.313 177.567 177.300 -0.077 0.000 1.200 162 P CA -0.320 62.766 63.100 -0.024 0.000 0.772 162 P CB 0.802 32.568 31.700 0.111 0.000 0.855 163 N N 1.139 119.749 118.700 -0.149 0.000 2.415 163 N HA -0.040 4.701 4.740 0.001 0.000 0.248 163 N C 0.371 175.785 175.510 -0.159 0.000 1.271 163 N CA 0.220 53.127 53.050 -0.239 0.000 0.913 163 N CB -0.086 38.158 38.487 -0.406 0.000 1.129 163 N HN 0.221 nan 8.380 nan 0.000 0.444 164 D N 0.676 121.005 120.400 -0.119 0.000 2.190 164 D HA -0.108 4.533 4.640 0.001 0.000 0.200 164 D C 1.771 178.063 176.300 -0.014 0.000 0.992 164 D CA 1.651 55.623 54.000 -0.047 0.000 0.854 164 D CB -0.693 40.085 40.800 -0.036 0.000 0.936 164 D HN 0.824 nan 8.370 nan 0.000 0.462 165 G N -0.221 108.538 108.800 -0.068 0.000 2.408 165 G HA2 -0.214 3.746 3.960 0.001 0.000 0.217 165 G HA3 -0.214 3.746 3.960 0.001 0.000 0.217 165 G C 1.301 176.313 174.900 0.186 0.000 1.150 165 G CA 0.102 45.207 45.100 0.009 0.000 0.776 165 G HN 0.145 nan 8.290 nan 0.000 0.542 166 F N 0.948 120.933 119.950 0.059 0.000 2.186 166 F HA 0.150 4.677 4.527 0.001 0.000 0.299 166 F C 2.631 178.488 175.800 0.096 0.000 1.090 166 F CA 0.003 58.060 58.000 0.096 0.000 1.307 166 F CB -0.913 38.141 39.000 0.089 0.000 1.019 166 F HN 0.044 nan 8.300 nan 0.000 0.489 167 L N -0.536 120.828 121.223 0.235 0.000 2.131 167 L HA -0.181 4.159 4.340 0.001 0.000 0.210 167 L C 2.632 179.578 176.870 0.127 0.000 1.092 167 L CA 1.131 56.057 54.840 0.143 0.000 0.759 167 L CB -0.973 41.134 42.059 0.081 0.000 0.903 167 L HN 0.095 nan 8.230 nan 0.000 0.435 168 A N -0.461 122.432 122.820 0.121 0.000 1.930 168 A HA -0.214 4.107 4.320 0.001 0.000 0.217 168 A C 2.205 179.859 177.584 0.117 0.000 1.175 168 A CA 1.239 53.334 52.037 0.096 0.000 0.627 168 A CB -0.347 18.696 19.000 0.072 0.000 0.815 168 A HN 0.448 nan 8.150 nan 0.000 0.443 169 Q N -0.486 119.414 119.800 0.167 0.000 2.167 169 Q HA -0.023 4.318 4.340 0.001 0.000 0.202 169 Q C 1.927 178.080 176.000 0.255 0.000 0.970 169 Q CA 1.171 57.082 55.803 0.180 0.000 0.855 169 Q CB -0.258 28.587 28.738 0.177 0.000 0.911 169 Q HN 0.673 nan 8.270 nan 0.000 0.438 170 L N -0.750 120.617 121.223 0.240 0.000 2.156 170 L HA -0.161 4.179 4.340 0.001 0.000 0.208 170 L C 2.360 179.294 176.870 0.106 0.000 1.095 170 L CA 0.402 55.343 54.840 0.169 0.000 0.770 170 L CB -0.272 41.845 42.059 0.097 0.000 0.914 170 L HN 0.348 nan 8.230 nan 0.000 0.439 171 C N -0.328 119.029 119.300 0.094 0.000 2.435 171 C HA -0.144 4.317 4.460 0.001 0.000 0.279 171 C C 2.860 177.886 174.990 0.061 0.000 1.321 171 C CA 0.705 59.761 59.018 0.064 0.000 1.752 171 C CB -0.584 27.189 27.740 0.055 0.000 1.959 171 C HN 0.528 nan 8.230 nan 0.000 0.500 172 Q N -0.243 119.603 119.800 0.078 0.000 2.079 172 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 172 Q C 2.187 178.231 176.000 0.073 0.000 0.974 172 Q CA 1.236 57.078 55.803 0.065 0.000 0.840 172 Q CB -0.314 28.462 28.738 0.063 0.000 0.898 172 Q HN 0.556 nan 8.270 nan 0.000 0.430 173 L N 1.294 122.585 121.223 0.114 0.000 2.012 173 L HA -0.219 4.121 4.340 0.001 0.000 0.210 173 L C 1.850 178.751 176.870 0.052 0.000 1.073 173 L CA 2.085 56.992 54.840 0.111 0.000 0.748 173 L CB -0.810 41.347 42.059 0.164 0.000 0.891 173 L HN 0.176 nan 8.230 nan 0.000 0.431 174 N N -0.513 118.211 118.700 0.040 0.000 2.091 174 N HA -0.246 4.495 4.740 0.001 0.000 0.193 174 N C 1.566 177.085 175.510 0.016 0.000 1.021 174 N CA 1.854 54.914 53.050 0.017 0.000 0.862 174 N CB -0.167 38.329 38.487 0.015 0.000 1.018 174 N HN 0.439 nan 8.380 nan 0.000 0.429 175 D N -0.404 120.010 120.400 0.023 0.000 2.117 175 D HA -0.164 4.476 4.640 0.001 0.000 0.197 175 D C 1.953 178.262 176.300 0.014 0.000 0.987 175 D CA 0.744 54.754 54.000 0.017 0.000 0.829 175 D CB -0.280 40.532 40.800 0.020 0.000 0.961 175 D HN 0.401 nan 8.370 nan 0.000 0.460 176 R N 0.666 121.178 120.500 0.020 0.000 2.073 176 R HA -0.090 4.251 4.340 0.001 0.000 0.234 176 R C 2.444 178.749 176.300 0.009 0.000 1.134 176 R CA 1.004 57.113 56.100 0.016 0.000 0.952 176 R CB -0.421 29.894 30.300 0.025 0.000 0.850 176 R HN 0.150 nan 8.270 nan 0.000 0.433 177 L N 0.350 121.578 121.223 0.007 0.000 2.083 177 L HA -0.090 4.250 4.340 0.001 0.000 0.209 177 L C 2.773 179.639 176.870 -0.007 0.000 1.083 177 L CA 1.250 56.087 54.840 -0.004 0.000 0.752 177 L CB -0.554 41.498 42.059 -0.012 0.000 0.899 177 L HN 0.395 nan 8.230 nan 0.000 0.433 178 A N -0.397 122.421 122.820 -0.003 0.000 1.898 178 A HA -0.147 4.174 4.320 0.001 0.000 0.216 178 A C 2.314 179.896 177.584 -0.003 0.000 1.181 178 A CA 1.192 53.226 52.037 -0.004 0.000 0.620 178 A CB -0.228 18.770 19.000 -0.002 0.000 0.819 178 A HN 0.155 nan 8.150 nan 0.000 0.442 179 K N 0.184 120.584 120.400 -0.000 0.000 2.097 179 K HA -0.121 4.199 4.320 0.001 0.000 0.206 179 K C 1.513 178.111 176.600 -0.003 0.000 1.049 179 K CA 1.553 57.839 56.287 -0.001 0.000 0.933 179 K CB -0.325 32.176 32.500 0.001 0.000 0.717 179 K HN 0.686 nan 8.250 nan 0.000 0.442 180 E N -0.535 119.663 120.200 -0.003 0.000 2.481 180 E HA 0.023 4.374 4.350 0.001 0.000 0.195 180 E C 0.594 177.189 176.600 -0.008 0.000 1.047 180 E CA 0.330 56.726 56.400 -0.005 0.000 0.867 180 E CB 0.117 29.814 29.700 -0.005 0.000 0.858 180 E HN 0.434 nan 8.360 nan 0.000 0.513 181 G N 1.796 110.591 108.800 -0.008 0.000 2.198 181 G HA2 -0.347 3.614 3.960 0.001 0.000 0.257 181 G HA3 -0.347 3.614 3.960 0.001 0.000 0.257 181 G C 0.678 175.569 174.900 -0.014 0.000 1.042 181 G CA 0.692 45.786 45.100 -0.010 0.000 0.791 181 G HN 0.248 nan 8.290 nan 0.000 0.502 182 K N -0.961 119.429 120.400 -0.017 0.000 2.284 182 K HA 0.278 4.599 4.320 0.001 0.000 0.198 182 K C 1.387 177.970 176.600 -0.028 0.000 1.048 182 K CA 0.052 56.325 56.287 -0.023 0.000 0.987 182 K CB 0.163 32.648 32.500 -0.026 0.000 0.800 182 K HN 0.458 nan 8.250 nan 0.000 0.486 183 L N 2.275 123.483 121.223 -0.026 0.000 2.453 183 L HA 0.058 4.399 4.340 0.001 0.000 0.272 183 L C 0.010 176.865 176.870 -0.026 0.000 1.182 183 L CA 0.352 55.175 54.840 -0.029 0.000 0.858 183 L CB 0.317 42.361 42.059 -0.024 0.000 1.120 183 L HN -0.009 nan 8.230 nan 0.000 0.474 184 K N 3.412 123.795 120.400 -0.029 0.000 2.259 184 K HA 0.601 4.921 4.320 0.001 0.000 0.252 184 K C -2.218 174.369 176.600 -0.023 0.000 0.936 184 K CA -1.530 54.742 56.287 -0.025 0.000 0.810 184 K CB 1.778 34.261 32.500 -0.028 0.000 1.143 184 K HN 0.367 nan 8.250 nan 0.000 0.427 185 P HA 0.000 nan 4.420 nan 0.000 0.216 185 P CA 0.000 63.090 63.100 -0.016 0.000 0.800 185 P CB 0.000 31.692 31.700 -0.013 0.000 0.726