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 1ooq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 D N 1.109 121.502 120.400 -0.013 0.000 2.450 2 D HA 0.397 5.036 4.640 -0.002 0.000 0.238 2 D C 0.504 176.794 176.300 -0.015 0.000 1.020 2 D CA -0.398 53.594 54.000 -0.013 0.000 1.010 2 D CB 1.658 42.452 40.800 -0.010 0.000 1.342 2 D HN 0.579 nan 8.370 nan 0.000 0.530 3 I N -1.705 118.856 120.570 -0.016 0.000 2.830 3 I HA -0.091 4.078 4.170 -0.002 0.000 0.263 3 I C 1.852 177.960 176.117 -0.016 0.000 1.230 3 I CA 0.527 61.815 61.300 -0.019 0.000 1.480 3 I CB -0.391 37.597 38.000 -0.019 0.000 1.095 3 I HN 0.267 nan 8.210 nan 0.000 0.455 4 I N 0.776 121.340 120.570 -0.011 0.000 2.202 4 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 4 I C 2.715 178.826 176.117 -0.010 0.000 1.091 4 I CA 1.506 62.801 61.300 -0.009 0.000 1.368 4 I CB -1.410 36.586 38.000 -0.006 0.000 1.058 4 I HN 0.414 nan 8.210 nan 0.000 0.410 5 S N 0.902 116.596 115.700 -0.010 0.000 2.365 5 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 5 S C 2.228 176.822 174.600 -0.011 0.000 1.039 5 S CA 1.793 59.987 58.200 -0.010 0.000 1.033 5 S CB -0.305 62.890 63.200 -0.009 0.000 0.887 5 S HN 0.227 nan 8.310 nan 0.000 0.447 6 V N 1.917 121.822 119.914 -0.016 0.000 2.343 6 V HA -0.139 3.980 4.120 -0.002 0.000 0.247 6 V C 2.813 178.894 176.094 -0.022 0.000 1.051 6 V CA 1.821 64.108 62.300 -0.021 0.000 1.036 6 V CB -1.315 30.489 31.823 -0.032 0.000 0.654 6 V HN 0.626 nan 8.190 nan 0.000 0.451 7 A N -0.420 122.388 122.820 -0.020 0.000 1.930 7 A HA -0.112 4.207 4.320 -0.002 0.000 0.217 7 A C 2.141 179.718 177.584 -0.012 0.000 1.175 7 A CA 1.606 53.632 52.037 -0.018 0.000 0.627 7 A CB -0.463 18.529 19.000 -0.014 0.000 0.815 7 A HN 0.524 nan 8.150 nan 0.000 0.443 8 L N -1.376 119.842 121.223 -0.009 0.000 2.313 8 L HA -0.016 4.323 4.340 -0.002 0.000 0.214 8 L C 2.160 179.026 176.870 -0.006 0.000 1.119 8 L CA 0.917 55.753 54.840 -0.007 0.000 0.809 8 L CB -0.112 41.943 42.059 -0.008 0.000 0.933 8 L HN 0.256 nan 8.230 nan 0.000 0.449 9 K N 0.337 120.735 120.400 -0.003 0.000 2.360 9 K HA 0.109 4.428 4.320 -0.002 0.000 0.196 9 K C 0.536 177.159 176.600 0.038 0.000 1.049 9 K CA -0.208 56.081 56.287 0.004 0.000 1.049 9 K CB 0.582 33.082 32.500 0.001 0.000 0.881 9 K HN 0.308 nan 8.250 nan 0.000 0.542 10 R N 1.847 122.362 120.500 0.024 0.000 2.641 10 R HA 0.093 4.432 4.340 -0.002 0.000 0.269 10 R C 0.025 176.361 176.300 0.059 0.000 1.074 10 R CA -0.026 56.086 56.100 0.019 0.000 1.133 10 R CB 0.195 30.464 30.300 -0.052 0.000 1.029 10 R HN 0.033 nan 8.270 nan 0.000 0.488 11 H N -1.413 117.587 119.070 -0.117 0.000 3.017 11 H HA 0.303 4.858 4.556 -0.002 0.000 0.346 11 H C -1.410 173.835 175.328 -0.138 0.000 1.286 11 H CA -1.147 54.823 56.048 -0.131 0.000 1.120 11 H CB 1.212 30.872 29.762 -0.171 0.000 1.860 11 H HN 0.572 nan 8.280 nan 0.000 0.542 12 S N 2.019 117.635 115.700 -0.141 0.000 2.430 12 S HA 0.166 4.635 4.470 -0.002 0.000 0.282 12 S C 0.209 174.676 174.600 -0.222 0.000 1.186 12 S CA -0.241 57.853 58.200 -0.176 0.000 1.060 12 S CB -0.224 62.929 63.200 -0.078 0.000 0.966 12 S HN 0.647 nan 8.310 nan 0.000 0.501 13 T N 2.051 116.383 114.554 -0.370 0.000 2.851 13 T HA 0.315 4.664 4.350 -0.002 0.000 0.298 13 T C 0.750 175.244 174.700 -0.345 0.000 0.977 13 T CA -0.811 61.025 62.100 -0.441 0.000 1.126 13 T CB 0.795 69.197 68.868 -0.776 0.000 0.916 13 T HN 0.306 nan 8.240 nan 0.000 0.529 14 K N 0.994 121.173 120.400 -0.367 0.000 2.361 14 K HA 0.453 4.772 4.320 -0.002 0.000 0.194 14 K C 0.519 177.031 176.600 -0.147 0.000 1.032 14 K CA 0.042 56.148 56.287 -0.302 0.000 1.048 14 K CB 0.607 32.688 32.500 -0.699 0.000 0.842 14 K HN 0.828 nan 8.250 nan 0.000 0.526 15 A N 0.721 123.418 122.820 -0.206 0.000 2.517 15 A HA 0.677 4.996 4.320 -0.002 0.000 0.297 15 A C -1.442 176.044 177.584 -0.164 0.000 1.050 15 A CA -0.701 51.309 52.037 -0.044 0.000 0.694 15 A CB 0.747 19.770 19.000 0.037 0.000 1.277 15 A HN 0.023 nan 8.150 nan 0.000 0.400 16 F N 0.912 120.903 119.950 0.067 0.000 2.470 16 F HA 0.464 4.989 4.527 -0.002 0.000 0.329 16 F C 0.413 176.251 175.800 0.063 0.000 1.072 16 F CA -0.177 57.865 58.000 0.070 0.000 0.989 16 F CB 1.663 40.694 39.000 0.053 0.000 1.193 16 F HN 0.563 nan 8.300 nan 0.000 0.481 17 D N 1.511 122.065 120.400 0.257 0.000 2.347 17 D HA 0.315 4.954 4.640 -0.002 0.000 0.235 17 D C 0.550 176.950 176.300 0.166 0.000 1.149 17 D CA -0.007 54.087 54.000 0.158 0.000 0.850 17 D CB 1.742 42.593 40.800 0.086 0.000 1.061 17 D HN 0.634 nan 8.370 nan 0.000 0.487 18 A N 2.869 125.762 122.820 0.122 0.000 2.119 18 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 18 A C 1.886 179.510 177.584 0.066 0.000 1.153 18 A CA 1.276 53.366 52.037 0.088 0.000 0.692 18 A CB -0.182 18.857 19.000 0.065 0.000 0.799 18 A HN 0.550 nan 8.150 nan 0.000 0.458 19 S N -0.995 114.741 115.700 0.060 0.000 2.528 19 S HA 0.142 4.611 4.470 -0.002 0.000 0.219 19 S C 0.639 175.265 174.600 0.044 0.000 0.985 19 S CA 0.025 58.249 58.200 0.040 0.000 0.914 19 S CB -0.099 63.115 63.200 0.024 0.000 0.776 19 S HN 0.427 nan 8.310 nan 0.000 0.526 20 K N 2.347 122.790 120.400 0.073 0.000 2.300 20 K HA 0.323 4.642 4.320 -0.002 0.000 0.264 20 K C -0.508 176.197 176.600 0.174 0.000 1.083 20 K CA -0.395 55.941 56.287 0.081 0.000 0.958 20 K CB 0.688 33.218 32.500 0.050 0.000 1.318 20 K HN 0.127 nan 8.250 nan 0.000 0.448 21 K N 2.348 122.825 120.400 0.128 0.000 2.087 21 K HA 0.333 4.652 4.320 -0.002 0.000 0.255 21 K C 0.424 177.117 176.600 0.156 0.000 0.988 21 K CA -0.703 55.670 56.287 0.143 0.000 0.915 21 K CB 1.148 33.710 32.500 0.103 0.000 1.043 21 K HN 0.380 nan 8.250 nan 0.000 0.457 22 L N 1.471 122.766 121.223 0.121 0.000 2.485 22 L HA 0.016 4.355 4.340 -0.002 0.000 0.275 22 L C 1.216 178.100 176.870 0.023 0.000 1.207 22 L CA 0.358 55.207 54.840 0.016 0.000 0.855 22 L CB 0.038 41.974 42.059 -0.206 0.000 1.114 22 L HN 0.598 nan 8.230 nan 0.000 0.485 23 T N 3.500 118.060 114.554 0.010 0.000 2.900 23 T HA 0.075 4.424 4.350 -0.002 0.000 0.307 23 T C -1.300 173.389 174.700 -0.018 0.000 1.065 23 T CA -1.081 61.020 62.100 0.003 0.000 1.105 23 T CB 1.141 70.009 68.868 0.001 0.000 0.979 23 T HN 0.442 nan 8.240 nan 0.000 0.544 24 P HA -0.099 nan 4.420 nan 0.000 0.216 24 P C 1.263 178.546 177.300 -0.028 0.000 1.150 24 P CA 0.910 64.005 63.100 -0.008 0.000 0.843 24 P CB 0.230 31.930 31.700 -0.000 0.000 0.787 25 E N -0.408 119.773 120.200 -0.032 0.000 2.072 25 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 25 E C 2.124 178.686 176.600 -0.063 0.000 0.985 25 E CA 1.336 57.711 56.400 -0.042 0.000 0.801 25 E CB -0.647 29.032 29.700 -0.035 0.000 0.750 25 E HN 0.259 nan 8.360 nan 0.000 0.452 26 Q N -0.618 119.136 119.800 -0.076 0.000 2.124 26 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 26 Q C 2.115 178.018 176.000 -0.162 0.000 0.977 26 Q CA 1.317 57.054 55.803 -0.110 0.000 0.850 26 Q CB -0.185 28.488 28.738 -0.109 0.000 0.901 26 Q HN 0.349 nan 8.270 nan 0.000 0.429 27 A N 0.996 123.701 122.820 -0.193 0.000 1.940 27 A HA -0.213 4.106 4.320 -0.002 0.000 0.219 27 A C 1.908 179.416 177.584 -0.126 0.000 1.176 27 A CA 1.345 53.230 52.037 -0.252 0.000 0.631 27 A CB -0.254 18.642 19.000 -0.173 0.000 0.814 27 A HN 0.189 nan 8.150 nan 0.000 0.446 28 E N -0.192 119.960 120.200 -0.080 0.000 2.107 28 E HA -0.136 4.213 4.350 -0.002 0.000 0.191 28 E C 2.177 178.741 176.600 -0.059 0.000 0.982 28 E CA 1.060 57.427 56.400 -0.055 0.000 0.809 28 E CB -0.338 29.340 29.700 -0.038 0.000 0.756 28 E HN 0.786 nan 8.360 nan 0.000 0.459 29 Q N 0.228 119.985 119.800 -0.072 0.000 2.167 29 Q HA -0.089 4.250 4.340 -0.002 0.000 0.202 29 Q C 2.405 178.370 176.000 -0.059 0.000 0.970 29 Q CA 1.221 56.982 55.803 -0.069 0.000 0.855 29 Q CB -0.275 28.414 28.738 -0.081 0.000 0.911 29 Q HN 0.410 nan 8.270 nan 0.000 0.438 30 I N -1.766 118.766 120.570 -0.062 0.000 2.439 30 I HA -0.172 3.997 4.170 -0.002 0.000 0.251 30 I C 1.705 177.832 176.117 0.016 0.000 1.139 30 I CA 1.230 62.551 61.300 0.036 0.000 1.438 30 I CB -0.086 37.947 38.000 0.055 0.000 1.085 30 I HN -0.111 nan 8.210 nan 0.000 0.427 31 K N 1.055 121.403 120.400 -0.086 0.000 2.097 31 K HA -0.052 4.267 4.320 -0.002 0.000 0.205 31 K C 2.073 178.604 176.600 -0.115 0.000 1.050 31 K CA 1.953 58.144 56.287 -0.162 0.000 0.938 31 K CB -0.353 32.083 32.500 -0.107 0.000 0.718 31 K HN 0.353 nan 8.250 nan 0.000 0.442 32 T N 1.557 116.098 114.554 -0.022 0.000 2.746 32 T HA -0.098 4.251 4.350 -0.002 0.000 0.267 32 T C 1.593 176.356 174.700 0.106 0.000 1.039 32 T CA 0.802 62.953 62.100 0.085 0.000 1.142 32 T CB -0.129 68.748 68.868 0.015 0.000 0.866 32 T HN -0.020 nan 8.240 nan 0.000 0.444 33 L N 0.929 122.170 121.223 0.029 0.000 2.042 33 L HA -0.003 4.336 4.340 -0.002 0.000 0.210 33 L C 2.293 179.135 176.870 -0.047 0.000 1.076 33 L CA 1.471 56.344 54.840 0.056 0.000 0.749 33 L CB -1.120 41.017 42.059 0.130 0.000 0.893 33 L HN 0.298 nan 8.230 nan 0.000 0.432 34 L N -1.613 119.424 121.223 -0.311 0.000 2.017 34 L HA -0.241 4.098 4.340 -0.002 0.000 0.208 34 L C 2.567 179.027 176.870 -0.683 0.000 1.073 34 L CA 1.139 55.429 54.840 -0.917 0.000 0.745 34 L CB -0.494 40.544 42.059 -1.702 0.000 0.894 34 L HN 0.290 nan 8.230 nan 0.000 0.432 35 Q N -0.468 119.149 119.800 -0.305 0.000 2.123 35 Q HA -0.156 4.183 4.340 -0.002 0.000 0.199 35 Q C 1.545 177.498 176.000 -0.078 0.000 0.966 35 Q CA 1.720 57.469 55.803 -0.090 0.000 0.845 35 Q CB -0.171 28.506 28.738 -0.101 0.000 0.907 35 Q HN 0.514 nan 8.270 nan 0.000 0.439 36 Y N -0.131 120.185 120.300 0.027 0.000 2.461 36 Y HA 0.294 4.843 4.550 -0.001 0.000 0.277 36 Y C 0.553 176.511 175.900 0.097 0.000 1.182 36 Y CA -0.022 58.122 58.100 0.073 0.000 1.276 36 Y CB 0.332 38.808 38.460 0.027 0.000 1.087 36 Y HN -0.061 nan 8.280 nan 0.000 0.519 37 S N 2.699 118.501 115.700 0.169 0.000 2.560 37 S HA 0.108 4.577 4.470 -0.002 0.000 0.284 37 S C -2.157 172.651 174.600 0.346 0.000 1.327 37 S CA -1.419 56.890 58.200 0.181 0.000 1.055 37 S CB 0.329 63.532 63.200 0.006 0.000 0.868 37 S HN 0.083 nan 8.310 nan 0.000 0.506 38 P HA 0.276 nan 4.420 nan 0.000 0.272 38 P C -1.004 176.475 177.300 0.298 0.000 1.230 38 P CA -0.388 62.852 63.100 0.234 0.000 0.788 38 P CB 0.829 32.616 31.700 0.145 0.000 0.949 39 S N -1.161 114.611 115.700 0.120 0.000 2.596 39 S HA 0.341 4.810 4.470 -0.002 0.000 0.270 39 S C -0.486 174.059 174.600 -0.092 0.000 1.155 39 S CA -0.891 57.293 58.200 -0.027 0.000 0.827 39 S CB 0.914 63.919 63.200 -0.324 0.000 1.130 39 S HN 0.364 nan 8.310 nan 0.000 0.467 40 S N 1.969 117.579 115.700 -0.149 0.000 2.546 40 S HA 0.345 4.814 4.470 -0.002 0.000 0.290 40 S C 1.260 175.801 174.600 -0.097 0.000 1.262 40 S CA 1.030 59.175 58.200 -0.092 0.000 1.083 40 S CB -1.054 62.175 63.200 0.049 0.000 0.859 40 S HN 2.322 nan 8.310 nan 0.000 0.495 41 T N 2.199 116.687 114.554 -0.111 0.000 5.060 41 T HA -0.336 4.013 4.350 -0.002 0.000 0.309 41 T C 0.356 175.037 174.700 -0.032 0.000 1.248 41 T CA 1.641 63.697 62.100 -0.073 0.000 2.322 41 T CB -2.816 66.044 68.868 -0.013 0.000 1.982 41 T HN 1.083 nan 8.240 nan 0.000 0.955 42 N N -0.313 118.348 118.700 -0.065 0.000 2.747 42 N HA -0.293 4.446 4.740 -0.002 0.000 0.249 42 N C 0.991 176.416 175.510 -0.141 0.000 1.107 42 N CA 0.924 53.925 53.050 -0.081 0.000 0.707 42 N CB -1.268 37.201 38.487 -0.029 0.000 1.054 42 N HN 1.146 nan 8.380 nan 0.000 0.555 43 S N -0.343 115.239 115.700 -0.196 0.000 2.442 43 S HA -0.169 4.300 4.470 -0.002 0.000 0.236 43 S C 0.755 175.192 174.600 -0.272 0.000 1.007 43 S CA 1.282 59.373 58.200 -0.182 0.000 0.965 43 S CB -0.011 63.031 63.200 -0.263 0.000 0.773 43 S HN 0.519 nan 8.310 nan 0.000 0.504 44 Q N 1.067 120.488 119.800 -0.632 0.000 2.423 44 Q HA -0.109 4.230 4.340 -0.002 0.000 0.332 44 Q C -2.321 173.036 176.000 -1.071 0.000 1.355 44 Q CA 0.484 55.539 55.803 -1.247 0.000 0.947 44 Q CB -1.469 26.906 28.738 -0.606 0.000 1.189 44 Q HN 0.587 nan 8.270 nan 0.000 0.418 45 P HA 0.061 nan 4.420 nan 0.000 0.220 45 P C -1.045 176.100 177.300 -0.258 0.000 1.778 45 P CA 0.264 63.067 63.100 -0.495 0.000 0.912 45 P CB -0.793 30.648 31.700 -0.432 0.000 1.861 46 W N -0.674 120.540 121.300 -0.143 0.000 3.031 46 W HA 0.648 5.307 4.660 -0.002 0.000 0.337 46 W C -1.310 174.910 176.519 -0.499 0.000 1.187 46 W CA -1.209 55.952 57.345 -0.306 0.000 1.166 46 W CB 0.419 29.643 29.460 -0.393 0.000 1.437 46 W HN -0.041 nan 8.180 nan 0.000 0.551 47 H N 0.780 119.466 119.070 -0.639 0.000 2.768 47 H HA 0.586 5.141 4.556 -0.001 0.000 0.371 47 H C -1.803 172.849 175.328 -1.127 0.000 1.151 47 H CA -1.021 54.444 56.048 -0.973 0.000 1.165 47 H CB 1.980 30.956 29.762 -1.309 0.000 1.722 47 H HN 0.418 nan 8.280 nan 0.000 0.543 48 F N 3.269 122.843 119.950 -0.628 0.000 2.507 48 F HA 0.427 4.953 4.527 -0.002 0.000 0.325 48 F C 0.029 175.545 175.800 -0.474 0.000 1.116 48 F CA -0.839 56.802 58.000 -0.597 0.000 0.930 48 F CB 1.234 39.791 39.000 -0.738 0.000 1.146 48 F HN 0.232 nan 8.300 nan 0.000 0.447 49 I N 3.519 123.933 120.570 -0.258 0.000 2.321 49 I HA 0.386 4.555 4.170 -0.002 0.000 0.291 49 I C -0.796 175.149 176.117 -0.286 0.000 0.998 49 I CA -0.735 60.386 61.300 -0.298 0.000 1.227 49 I CB 1.419 39.087 38.000 -0.553 0.000 1.368 49 I HN 0.277 nan 8.210 nan 0.000 0.466 50 V N 6.538 126.328 119.914 -0.207 0.000 2.311 50 V HA 0.527 4.646 4.120 -0.002 0.000 0.275 50 V C 0.400 176.421 176.094 -0.121 0.000 1.022 50 V CA -0.561 61.641 62.300 -0.164 0.000 0.830 50 V CB 1.170 32.921 31.823 -0.120 0.000 1.012 50 V HN 0.801 nan 8.190 nan 0.000 0.452 51 A N 3.723 126.461 122.820 -0.136 0.000 2.252 51 A HA 0.647 4.966 4.320 -0.002 0.000 0.309 51 A C 0.851 178.306 177.584 -0.216 0.000 1.285 51 A CA 0.119 52.084 52.037 -0.120 0.000 0.900 51 A CB 0.820 19.776 19.000 -0.074 0.000 1.157 51 A HN 0.992 nan 8.150 nan 0.000 0.536 52 S N 0.817 116.355 115.700 -0.270 0.000 2.604 52 S HA 0.144 4.613 4.470 -0.002 0.000 0.235 52 S C 0.782 175.221 174.600 -0.267 0.000 1.043 52 S CA 0.555 58.462 58.200 -0.489 0.000 0.997 52 S CB -0.396 62.390 63.200 -0.690 0.000 0.956 52 S HN 1.063 nan 8.310 nan 0.000 0.535 53 T N -0.282 114.184 114.554 -0.147 0.000 2.944 53 T HA 0.511 4.860 4.350 -0.002 0.000 0.284 53 T C 0.674 175.337 174.700 -0.062 0.000 1.010 53 T CA -0.613 61.436 62.100 -0.085 0.000 1.025 53 T CB 1.275 70.113 68.868 -0.050 0.000 1.079 53 T HN -0.123 nan 8.240 nan 0.000 0.516 54 E N 0.879 121.054 120.200 -0.042 0.000 2.110 54 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 54 E C 1.895 178.485 176.600 -0.018 0.000 0.988 54 E CA 1.353 57.736 56.400 -0.028 0.000 0.804 54 E CB -0.167 29.522 29.700 -0.018 0.000 0.745 54 E HN 0.798 nan 8.360 nan 0.000 0.458 55 E N 0.189 120.379 120.200 -0.016 0.000 2.051 55 E HA -0.106 4.243 4.350 -0.002 0.000 0.192 55 E C 2.173 178.774 176.600 0.001 0.000 0.991 55 E CA 1.282 57.675 56.400 -0.012 0.000 0.799 55 E CB -0.614 29.077 29.700 -0.015 0.000 0.748 55 E HN 0.327 nan 8.360 nan 0.000 0.449 56 G N 0.918 109.726 108.800 0.013 0.000 2.408 56 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.217 56 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.217 56 G C 1.395 176.347 174.900 0.087 0.000 1.150 56 G CA 0.628 45.770 45.100 0.069 0.000 0.776 56 G HN 0.121 nan 8.290 nan 0.000 0.542 57 K N 0.403 120.813 120.400 0.016 0.000 2.155 57 K HA 0.179 4.498 4.320 -0.002 0.000 0.203 57 K C 2.888 179.501 176.600 0.022 0.000 1.052 57 K CA 0.719 57.006 56.287 0.001 0.000 0.948 57 K CB -0.077 32.397 32.500 -0.044 0.000 0.728 57 K HN 0.252 nan 8.250 nan 0.000 0.448 58 A N 1.618 124.448 122.820 0.017 0.000 1.930 58 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 58 A C 2.012 179.610 177.584 0.024 0.000 1.175 58 A CA 1.142 53.189 52.037 0.016 0.000 0.627 58 A CB -0.300 18.702 19.000 0.002 0.000 0.815 58 A HN 0.180 nan 8.150 nan 0.000 0.443 59 R N -0.676 119.838 120.500 0.024 0.000 2.096 59 R HA -0.069 4.270 4.340 -0.002 0.000 0.235 59 R C 1.963 178.345 176.300 0.137 0.000 1.127 59 R CA 1.397 57.492 56.100 -0.008 0.000 0.968 59 R CB -0.431 29.782 30.300 -0.144 0.000 0.861 59 R HN 0.407 nan 8.270 nan 0.000 0.440 60 V N 0.708 120.763 119.914 0.236 0.000 2.427 60 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 60 V C 2.245 178.407 176.094 0.113 0.000 1.051 60 V CA 1.856 64.285 62.300 0.215 0.000 1.048 60 V CB -0.506 31.361 31.823 0.074 0.000 0.666 60 V HN 0.370 nan 8.190 nan 0.000 0.456 61 A N -0.623 122.242 122.820 0.075 0.000 2.168 61 A HA -0.092 4.227 4.320 -0.002 0.000 0.215 61 A C 2.146 179.776 177.584 0.076 0.000 1.152 61 A CA 0.801 52.875 52.037 0.062 0.000 0.716 61 A CB -0.359 18.667 19.000 0.043 0.000 0.794 61 A HN 0.463 nan 8.150 nan 0.000 0.465 62 K N 0.714 121.161 120.400 0.078 0.000 2.211 62 K HA -0.151 4.168 4.320 -0.002 0.000 0.204 62 K C 2.107 178.774 176.600 0.111 0.000 1.047 62 K CA 1.590 57.923 56.287 0.076 0.000 0.935 62 K CB -0.282 32.251 32.500 0.056 0.000 0.728 62 K HN 0.703 nan 8.250 nan 0.000 0.452 63 S N 0.395 116.187 115.700 0.153 0.000 2.489 63 S HA 0.047 4.516 4.470 -0.002 0.000 0.228 63 S C 1.270 176.003 174.600 0.222 0.000 0.995 63 S CA 0.310 58.642 58.200 0.219 0.000 0.934 63 S CB 0.101 63.508 63.200 0.346 0.000 0.771 63 S HN 0.195 nan 8.310 nan 0.000 0.522 64 A N 1.319 124.243 122.820 0.174 0.000 3.094 64 A HA 0.811 5.130 4.320 -0.002 0.000 0.288 64 A C 0.359 178.016 177.584 0.122 0.000 1.519 64 A CA -0.189 51.951 52.037 0.172 0.000 1.227 64 A CB -0.807 18.278 19.000 0.142 0.000 1.175 64 A HN 0.758 nan 8.150 nan 0.000 0.568 65 A N -0.228 122.674 122.820 0.137 0.000 2.437 65 A HA 0.939 5.258 4.320 -0.002 0.000 0.292 65 A C 1.027 178.617 177.584 0.009 0.000 1.173 65 A CA 0.081 52.152 52.037 0.058 0.000 0.785 65 A CB 0.424 19.455 19.000 0.052 0.000 1.351 65 A HN 2.288 nan 8.150 nan 0.000 0.431 66 G N 0.533 109.297 108.800 -0.059 0.000 2.950 66 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.299 66 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.299 66 G C 0.754 175.507 174.900 -0.246 0.000 1.310 66 G CA 0.716 45.739 45.100 -0.128 0.000 0.994 66 G HN 0.846 nan 8.290 nan 0.000 0.575 67 N N 0.444 118.875 118.700 -0.448 0.000 2.446 67 N HA 0.100 4.839 4.740 -0.002 0.000 0.179 67 N C 1.159 176.198 175.510 -0.786 0.000 1.054 67 N CA 1.057 53.742 53.050 -0.607 0.000 0.905 67 N CB 0.121 38.132 38.487 -0.794 0.000 0.973 67 N HN 0.641 nan 8.380 nan 0.000 0.448 68 Y N 0.206 120.253 120.300 -0.421 0.000 2.681 68 Y HA 0.126 4.675 4.550 -0.002 0.000 0.267 68 Y C 1.781 177.395 175.900 -0.477 0.000 1.166 68 Y CA -0.604 57.186 58.100 -0.517 0.000 1.209 68 Y CB 0.244 38.632 38.460 -0.120 0.000 1.161 68 Y HN -0.154 nan 8.280 nan 0.000 0.534 69 V N -2.725 116.946 119.914 -0.406 0.000 2.759 69 V HA -0.270 3.849 4.120 -0.002 0.000 0.256 69 V C 1.676 177.746 176.094 -0.040 0.000 1.080 69 V CA 1.369 63.570 62.300 -0.164 0.000 1.101 69 V CB -1.324 30.432 31.823 -0.112 0.000 0.698 69 V HN 0.489 nan 8.190 nan 0.000 0.477 70 F N 0.613 120.651 119.950 0.146 0.000 2.771 70 F HA 0.253 4.779 4.527 -0.002 0.000 0.299 70 F C 1.774 177.665 175.800 0.152 0.000 1.177 70 F CA 0.561 58.647 58.000 0.143 0.000 1.450 70 F CB -0.881 38.204 39.000 0.143 0.000 1.114 70 F HN 0.154 nan 8.300 nan 0.000 0.587 71 N N 0.410 119.341 118.700 0.385 0.000 2.205 71 N HA -0.026 4.713 4.740 -0.002 0.000 0.201 71 N C 1.563 177.187 175.510 0.189 0.000 1.128 71 N CA 0.173 53.409 53.050 0.309 0.000 0.867 71 N CB -0.035 38.647 38.487 0.324 0.000 0.996 71 N HN 0.464 nan 8.380 nan 0.000 0.503 72 E N 1.133 121.426 120.200 0.154 0.000 2.051 72 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 72 E C 1.687 178.348 176.600 0.102 0.000 0.991 72 E CA 0.909 57.374 56.400 0.108 0.000 0.799 72 E CB 0.256 30.008 29.700 0.088 0.000 0.748 72 E HN 0.041 nan 8.360 nan 0.000 0.449 73 R N 0.920 121.497 120.500 0.129 0.000 2.091 73 R HA -0.127 4.212 4.340 -0.002 0.000 0.238 73 R C 2.180 178.568 176.300 0.147 0.000 1.136 73 R CA 1.724 57.904 56.100 0.133 0.000 0.959 73 R CB 0.027 30.421 30.300 0.156 0.000 0.856 73 R HN 0.034 nan 8.270 nan 0.000 0.437 74 K N -0.684 119.824 120.400 0.181 0.000 2.097 74 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 74 K C 2.054 178.642 176.600 -0.020 0.000 1.050 74 K CA 1.629 58.041 56.287 0.209 0.000 0.938 74 K CB -0.065 32.611 32.500 0.294 0.000 0.718 74 K HN 0.217 nan 8.250 nan 0.000 0.442 75 M N 0.339 119.937 119.600 -0.004 0.000 2.296 75 M HA -0.109 4.370 4.480 -0.002 0.000 0.265 75 M C 1.831 178.090 176.300 -0.068 0.000 1.064 75 M CA 1.333 56.596 55.300 -0.062 0.000 1.109 75 M CB 0.001 32.589 32.600 -0.020 0.000 1.396 75 M HN 0.117 nan 8.290 nan 0.000 0.430 76 L N -0.851 120.358 121.223 -0.023 0.000 2.354 76 L HA -0.056 4.283 4.340 -0.002 0.000 0.212 76 L C 1.256 178.112 176.870 -0.023 0.000 1.091 76 L CA 0.466 55.297 54.840 -0.014 0.000 0.828 76 L CB -0.086 41.985 42.059 0.020 0.000 0.973 76 L HN 0.158 nan 8.230 nan 0.000 0.461 77 D N 0.120 120.512 120.400 -0.013 0.000 2.366 77 D HA 0.142 4.782 4.640 -0.002 0.000 0.205 77 D C 0.942 177.220 176.300 -0.037 0.000 1.022 77 D CA 0.222 54.240 54.000 0.031 0.000 0.868 77 D CB 0.251 41.134 40.800 0.139 0.000 0.953 77 D HN 0.131 nan 8.370 nan 0.000 0.514 78 A N 0.491 123.129 122.820 -0.302 0.000 2.425 78 A HA 0.227 4.546 4.320 -0.002 0.000 0.242 78 A C 1.678 179.135 177.584 -0.212 0.000 1.077 78 A CA 0.145 51.854 52.037 -0.547 0.000 0.781 78 A CB 0.753 19.121 19.000 -1.053 0.000 1.020 78 A HN 0.045 nan 8.150 nan 0.000 0.494 79 S N 0.484 116.131 115.700 -0.089 0.000 2.343 79 S HA -0.093 4.376 4.470 -0.002 0.000 0.219 79 S C 0.634 175.254 174.600 0.033 0.000 1.033 79 S CA 1.543 59.776 58.200 0.054 0.000 1.014 79 S CB -0.438 62.873 63.200 0.185 0.000 0.915 79 S HN 0.810 nan 8.310 nan 0.000 0.435 80 H N -1.136 117.861 119.070 -0.121 0.000 2.572 80 H HA 0.663 5.218 4.556 -0.002 0.000 0.359 80 H C -1.176 174.065 175.328 -0.145 0.000 1.134 80 H CA -0.548 55.435 56.048 -0.108 0.000 1.187 80 H CB 1.843 31.562 29.762 -0.072 0.000 1.597 80 H HN 0.044 nan 8.280 nan 0.000 0.524 81 V N 3.576 123.449 119.914 -0.067 0.000 2.443 81 V HA 0.276 4.395 4.120 -0.002 0.000 0.293 81 V C -0.578 175.434 176.094 -0.136 0.000 1.021 81 V CA -0.788 61.444 62.300 -0.112 0.000 0.848 81 V CB 1.690 33.427 31.823 -0.143 0.000 0.998 81 V HN 0.508 nan 8.190 nan 0.000 0.424 82 V N 5.715 125.545 119.914 -0.141 0.000 2.394 82 V HA 0.429 4.548 4.120 -0.002 0.000 0.282 82 V C 0.007 175.949 176.094 -0.255 0.000 1.031 82 V CA -0.610 61.516 62.300 -0.290 0.000 0.881 82 V CB 1.729 33.231 31.823 -0.535 0.000 0.982 82 V HN 0.588 nan 8.190 nan 0.000 0.451 83 V N 5.615 125.337 119.914 -0.320 0.000 2.350 83 V HA 0.415 4.534 4.120 -0.002 0.000 0.276 83 V C -0.395 175.564 176.094 -0.225 0.000 1.028 83 V CA -0.360 61.787 62.300 -0.256 0.000 0.860 83 V CB 0.970 32.591 31.823 -0.337 0.000 0.990 83 V HN 0.638 nan 8.190 nan 0.000 0.453 84 F N 3.649 123.486 119.950 -0.188 0.000 2.411 84 F HA 0.482 5.008 4.527 -0.002 0.000 0.355 84 F C 0.545 176.288 175.800 -0.094 0.000 1.117 84 F CA -0.165 57.768 58.000 -0.112 0.000 1.139 84 F CB 0.909 39.816 39.000 -0.156 0.000 1.120 84 F HN 0.403 nan 8.300 nan 0.000 0.493 85 C N 2.777 122.080 119.300 0.006 0.000 2.456 85 C HA 0.882 5.341 4.460 -0.002 0.000 0.325 85 C C 0.298 175.341 174.990 0.088 0.000 1.217 85 C CA -1.012 58.026 59.018 0.033 0.000 1.687 85 C CB 0.790 28.495 27.740 -0.057 0.000 2.270 85 C HN 0.924 nan 8.230 nan 0.000 0.499 86 A N 2.246 125.155 122.820 0.147 0.000 2.306 86 A HA 0.629 4.948 4.320 -0.002 0.000 0.330 86 A C -0.225 177.447 177.584 0.147 0.000 1.146 86 A CA -0.506 51.610 52.037 0.131 0.000 0.827 86 A CB 0.407 19.468 19.000 0.101 0.000 1.178 86 A HN 0.896 nan 8.150 nan 0.000 0.490 87 K N 0.338 120.743 120.400 0.008 0.000 2.469 87 K HA 0.127 4.446 4.320 -0.002 0.000 0.274 87 K C 1.254 177.751 176.600 -0.172 0.000 0.983 87 K CA 0.759 56.903 56.287 -0.237 0.000 0.974 87 K CB 0.486 32.719 32.500 -0.446 0.000 0.913 87 K HN 0.852 nan 8.250 nan 0.000 0.493 88 T N -1.056 113.361 114.554 -0.229 0.000 2.978 88 T HA 0.099 4.448 4.350 -0.002 0.000 0.262 88 T C 0.591 175.229 174.700 -0.103 0.000 1.063 88 T CA 0.230 62.252 62.100 -0.129 0.000 1.140 88 T CB 0.230 69.021 68.868 -0.128 0.000 0.886 88 T HN 0.551 nan 8.240 nan 0.000 0.470 89 A N 0.771 123.500 122.820 -0.151 0.000 2.486 89 A HA 0.749 5.068 4.320 -0.002 0.000 0.300 89 A C -0.911 176.601 177.584 -0.120 0.000 1.048 89 A CA -0.977 51.004 52.037 -0.093 0.000 0.696 89 A CB 1.445 20.402 19.000 -0.072 0.000 1.278 89 A HN 0.214 nan 8.150 nan 0.000 0.405 90 M N 3.721 123.300 119.600 -0.034 0.000 2.201 90 M HA 0.279 4.758 4.480 -0.002 0.000 0.345 90 M C -0.531 175.786 176.300 0.029 0.000 1.352 90 M CA -1.099 54.202 55.300 0.002 0.000 1.218 90 M CB -0.499 32.180 32.600 0.132 0.000 1.512 90 M HN 0.717 nan 8.290 nan 0.000 0.447 91 D N 2.239 122.652 120.400 0.023 0.000 2.326 91 D HA 0.241 4.880 4.640 -0.002 0.000 0.251 91 D C -0.411 175.961 176.300 0.120 0.000 1.023 91 D CA -0.481 53.553 54.000 0.057 0.000 0.966 91 D CB 0.904 41.724 40.800 0.034 0.000 1.156 91 D HN 0.408 nan 8.370 nan 0.000 0.494 92 D N 0.176 120.632 120.400 0.094 0.000 2.269 92 D HA -0.062 4.577 4.640 -0.002 0.000 0.208 92 D C 2.081 178.443 176.300 0.104 0.000 0.963 92 D CA 0.526 54.582 54.000 0.093 0.000 0.864 92 D CB 0.198 41.034 40.800 0.060 0.000 0.936 92 D HN 0.207 nan 8.370 nan 0.000 0.505 93 V N -0.438 119.548 119.914 0.120 0.000 2.515 93 V HA -0.184 3.935 4.120 -0.002 0.000 0.250 93 V C 1.997 178.170 176.094 0.132 0.000 1.058 93 V CA 1.094 63.462 62.300 0.112 0.000 1.064 93 V CB -0.430 31.466 31.823 0.122 0.000 0.675 93 V HN 0.238 nan 8.190 nan 0.000 0.461 94 W N -0.146 121.154 121.300 -0.000 0.000 2.494 94 W HA 0.138 4.798 4.660 -0.001 0.000 0.286 94 W C 2.196 178.714 176.519 -0.002 0.000 1.218 94 W CA 0.653 57.995 57.345 -0.005 0.000 1.313 94 W CB -0.100 29.349 29.460 -0.018 0.000 1.105 94 W HN 0.110 nan 8.180 nan 0.000 0.561 95 L N 0.361 121.729 121.223 0.240 0.000 2.131 95 L HA -0.237 4.102 4.340 -0.002 0.000 0.210 95 L C 2.478 179.390 176.870 0.071 0.000 1.092 95 L CA 1.357 56.285 54.840 0.147 0.000 0.759 95 L CB -0.739 41.405 42.059 0.142 0.000 0.903 95 L HN -0.072 nan 8.230 nan 0.000 0.435 96 K N 0.295 120.723 120.400 0.046 0.000 2.103 96 K HA -0.165 4.154 4.320 -0.002 0.000 0.204 96 K C 2.156 178.733 176.600 -0.038 0.000 1.052 96 K CA 0.917 57.210 56.287 0.010 0.000 0.945 96 K CB 0.057 32.564 32.500 0.012 0.000 0.722 96 K HN 0.099 nan 8.250 nan 0.000 0.443 97 L N 0.909 122.065 121.223 -0.112 0.000 2.083 97 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 97 L C 2.006 178.758 176.870 -0.198 0.000 1.083 97 L CA 1.153 55.864 54.840 -0.216 0.000 0.752 97 L CB -0.148 41.639 42.059 -0.454 0.000 0.899 97 L HN -0.058 nan 8.230 nan 0.000 0.433 98 V N -1.533 118.284 119.914 -0.162 0.000 2.307 98 V HA -0.243 3.876 4.120 -0.002 0.000 0.245 98 V C 2.351 178.444 176.094 -0.002 0.000 1.045 98 V CA 1.633 63.876 62.300 -0.096 0.000 1.024 98 V CB -0.477 31.321 31.823 -0.042 0.000 0.651 98 V HN 0.297 nan 8.190 nan 0.000 0.449 99 V N 0.140 120.080 119.914 0.044 0.000 2.515 99 V HA -0.204 3.915 4.120 -0.002 0.000 0.250 99 V C 2.066 178.248 176.094 0.147 0.000 1.058 99 V CA 1.956 64.332 62.300 0.127 0.000 1.064 99 V CB -0.719 31.151 31.823 0.079 0.000 0.675 99 V HN 0.510 nan 8.190 nan 0.000 0.461 100 D N -0.646 119.787 120.400 0.056 0.000 2.277 100 D HA -0.082 4.557 4.640 -0.002 0.000 0.208 100 D C 2.166 178.478 176.300 0.020 0.000 0.962 100 D CA 0.689 54.715 54.000 0.043 0.000 0.865 100 D CB -0.005 40.797 40.800 0.002 0.000 0.939 100 D HN 0.425 nan 8.370 nan 0.000 0.510 101 Q N 0.828 120.619 119.800 -0.014 0.000 2.187 101 Q HA -0.026 4.313 4.340 -0.002 0.000 0.199 101 Q C 1.688 177.664 176.000 -0.039 0.000 0.957 101 Q CA 1.084 56.863 55.803 -0.041 0.000 0.857 101 Q CB 0.108 28.796 28.738 -0.084 0.000 0.929 101 Q HN 0.211 nan 8.270 nan 0.000 0.453 102 E N 0.044 120.233 120.200 -0.018 0.000 2.106 102 E HA -0.186 4.163 4.350 -0.002 0.000 0.192 102 E C 1.300 177.770 176.600 -0.216 0.000 0.984 102 E CA 1.236 57.564 56.400 -0.119 0.000 0.806 102 E CB -0.025 29.642 29.700 -0.056 0.000 0.750 102 E HN 0.438 nan 8.360 nan 0.000 0.458 103 D N 0.446 120.874 120.400 0.048 0.000 2.097 103 D HA -0.096 4.543 4.640 -0.002 0.000 0.195 103 D C 1.782 178.090 176.300 0.014 0.000 0.989 103 D CA 1.416 55.486 54.000 0.118 0.000 0.827 103 D CB -0.001 40.939 40.800 0.233 0.000 0.966 103 D HN 0.124 nan 8.370 nan 0.000 0.456 104 A N -0.249 122.572 122.820 0.001 0.000 2.119 104 A HA -0.056 4.263 4.320 -0.002 0.000 0.216 104 A C 1.567 179.133 177.584 -0.029 0.000 1.152 104 A CA 1.035 53.067 52.037 -0.009 0.000 0.708 104 A CB -0.071 18.925 19.000 -0.008 0.000 0.805 104 A HN 0.126 nan 8.150 nan 0.000 0.460 105 D N -0.857 119.508 120.400 -0.058 0.000 2.339 105 D HA 0.218 4.857 4.640 -0.002 0.000 0.217 105 D C 1.077 177.322 176.300 -0.091 0.000 1.050 105 D CA 1.061 55.023 54.000 -0.064 0.000 0.856 105 D CB 0.207 40.967 40.800 -0.067 0.000 0.922 105 D HN 0.532 nan 8.370 nan 0.000 0.518 106 G N 1.825 110.556 108.800 -0.116 0.000 2.248 106 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.252 106 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.252 106 G C 0.896 175.689 174.900 -0.178 0.000 1.085 106 G CA -0.175 44.861 45.100 -0.105 0.000 0.845 106 G HN 0.289 nan 8.290 nan 0.000 0.494 107 R N -1.381 118.888 120.500 -0.386 0.000 2.265 107 R HA 0.286 4.625 4.340 -0.002 0.000 0.194 107 R C 0.007 175.992 176.300 -0.525 0.000 0.931 107 R CA 0.514 56.302 56.100 -0.520 0.000 1.032 107 R CB 0.248 30.109 30.300 -0.731 0.000 0.980 107 R HN 0.363 nan 8.270 nan 0.000 0.497 108 F N -0.969 118.987 119.950 0.010 0.000 2.467 108 F HA 0.414 4.940 4.527 -0.001 0.000 0.336 108 F C 0.879 176.684 175.800 0.008 0.000 1.123 108 F CA -1.177 56.829 58.000 0.010 0.000 0.964 108 F CB 1.444 40.449 39.000 0.009 0.000 1.136 108 F HN -0.180 nan 8.300 nan 0.000 0.447 109 A N 1.395 124.324 122.820 0.181 0.000 1.903 109 A HA 0.094 4.413 4.320 -0.002 0.000 0.213 109 A C 1.040 178.684 177.584 0.099 0.000 1.185 109 A CA 1.258 53.358 52.037 0.105 0.000 0.628 109 A CB -0.624 18.419 19.000 0.072 0.000 0.830 109 A HN 0.689 nan 8.150 nan 0.000 0.446 110 T N -3.030 111.587 114.554 0.105 0.000 2.895 110 T HA 0.514 4.863 4.350 -0.002 0.000 0.283 110 T C -2.092 172.635 174.700 0.044 0.000 1.014 110 T CA -1.809 60.326 62.100 0.060 0.000 1.037 110 T CB 1.804 70.694 68.868 0.036 0.000 1.006 110 T HN 0.046 nan 8.240 nan 0.000 0.468 111 P HA 0.030 nan 4.420 nan 0.000 0.242 111 P C 0.960 178.224 177.300 -0.061 0.000 1.197 111 P CA 0.433 63.521 63.100 -0.019 0.000 0.765 111 P CB 0.327 32.024 31.700 -0.006 0.000 0.936 112 E N 0.307 120.478 120.200 -0.048 0.000 2.170 112 E HA -0.018 4.331 4.350 -0.002 0.000 0.191 112 E C 1.841 178.378 176.600 -0.105 0.000 0.981 112 E CA 0.640 57.003 56.400 -0.062 0.000 0.830 112 E CB -0.044 29.637 29.700 -0.031 0.000 0.775 112 E HN 0.122 nan 8.360 nan 0.000 0.470 113 A N 1.129 123.883 122.820 -0.110 0.000 2.016 113 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 113 A C 2.058 179.294 177.584 -0.580 0.000 1.162 113 A CA 0.853 52.793 52.037 -0.162 0.000 0.662 113 A CB -0.201 18.822 19.000 0.038 0.000 0.812 113 A HN 0.041 nan 8.150 nan 0.000 0.450 114 K N -0.121 119.859 120.400 -0.700 0.000 2.057 114 K HA -0.094 4.225 4.320 -0.002 0.000 0.207 114 K C 2.076 178.362 176.600 -0.524 0.000 1.049 114 K CA 1.186 56.889 56.287 -0.973 0.000 0.931 114 K CB -0.231 32.007 32.500 -0.437 0.000 0.714 114 K HN 0.400 nan 8.250 nan 0.000 0.440 115 A N 0.498 123.144 122.820 -0.290 0.000 2.014 115 A HA 0.033 4.352 4.320 -0.002 0.000 0.218 115 A C 2.086 179.590 177.584 -0.133 0.000 1.163 115 A CA 1.414 53.354 52.037 -0.163 0.000 0.652 115 A CB -0.293 18.646 19.000 -0.102 0.000 0.808 115 A HN 0.402 nan 8.150 nan 0.000 0.449 116 A N -0.318 122.408 122.820 -0.156 0.000 2.123 116 A HA -0.018 4.301 4.320 -0.002 0.000 0.214 116 A C 1.776 179.325 177.584 -0.059 0.000 1.152 116 A CA 1.509 53.494 52.037 -0.087 0.000 0.728 116 A CB -0.476 18.485 19.000 -0.066 0.000 0.814 116 A HN 0.589 nan 8.150 nan 0.000 0.464 117 N N -0.520 118.101 118.700 -0.132 0.000 2.402 117 N HA -0.067 4.672 4.740 -0.002 0.000 0.174 117 N C 1.303 176.818 175.510 0.009 0.000 1.027 117 N CA 1.088 54.117 53.050 -0.034 0.000 0.891 117 N CB -0.040 38.420 38.487 -0.045 0.000 1.016 117 N HN 0.295 nan 8.380 nan 0.000 0.439 118 D N 0.224 120.594 120.400 -0.050 0.000 2.144 118 D HA -0.120 4.519 4.640 -0.002 0.000 0.200 118 D C 1.761 178.093 176.300 0.052 0.000 0.978 118 D CA 1.013 55.017 54.000 0.007 0.000 0.833 118 D CB 0.075 40.856 40.800 -0.031 0.000 0.961 118 D HN 0.181 nan 8.370 nan 0.000 0.470 119 K N -0.660 119.762 120.400 0.037 0.000 2.097 119 K HA -0.038 4.281 4.320 -0.002 0.000 0.205 119 K C 2.090 178.778 176.600 0.147 0.000 1.050 119 K CA 1.263 57.591 56.287 0.069 0.000 0.938 119 K CB -0.296 32.219 32.500 0.025 0.000 0.718 119 K HN 0.188 nan 8.250 nan 0.000 0.442 120 G N 0.655 109.547 108.800 0.153 0.000 2.408 120 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 120 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 120 G C 1.537 176.669 174.900 0.386 0.000 1.150 120 G CA 0.476 45.737 45.100 0.269 0.000 0.776 120 G HN 0.260 nan 8.290 nan 0.000 0.542 121 R N 0.016 120.669 120.500 0.256 0.000 2.092 121 R HA 0.006 4.345 4.340 -0.002 0.000 0.231 121 R C 2.459 178.927 176.300 0.281 0.000 1.119 121 R CA 1.448 57.704 56.100 0.260 0.000 0.970 121 R CB -0.119 30.288 30.300 0.178 0.000 0.864 121 R HN 0.200 nan 8.270 nan 0.000 0.440 122 K N -0.516 120.015 120.400 0.218 0.000 2.097 122 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 122 K C 1.613 178.306 176.600 0.154 0.000 1.050 122 K CA 1.219 57.603 56.287 0.162 0.000 0.938 122 K CB -0.313 32.258 32.500 0.118 0.000 0.718 122 K HN 0.107 nan 8.250 nan 0.000 0.442 123 F N -0.211 119.780 119.950 0.067 0.000 2.171 123 F HA -0.128 4.398 4.527 -0.002 0.000 0.300 123 F C 1.401 177.118 175.800 -0.137 0.000 1.090 123 F CA 1.389 59.365 58.000 -0.041 0.000 1.293 123 F CB -0.174 38.797 39.000 -0.048 0.000 1.013 123 F HN -0.027 nan 8.300 nan 0.000 0.486 124 F N -0.042 119.813 119.950 -0.158 0.000 2.187 124 F HA 0.041 4.568 4.527 -0.001 0.000 0.295 124 F C 2.561 178.107 175.800 -0.423 0.000 1.091 124 F CA 1.154 58.973 58.000 -0.302 0.000 1.308 124 F CB -1.069 37.927 39.000 -0.006 0.000 1.030 124 F HN 0.013 nan 8.300 nan 0.000 0.487 125 A N -0.252 122.563 122.820 -0.009 0.000 1.933 125 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 125 A C 1.840 179.343 177.584 -0.135 0.000 1.175 125 A CA 2.048 54.064 52.037 -0.036 0.000 0.628 125 A CB -0.688 18.407 19.000 0.158 0.000 0.814 125 A HN 0.261 nan 8.150 nan 0.000 0.444 126 D N -1.056 119.246 120.400 -0.164 0.000 2.234 126 D HA -0.048 4.591 4.640 -0.002 0.000 0.205 126 D C 1.840 177.939 176.300 -0.335 0.000 0.962 126 D CA 0.747 54.629 54.000 -0.197 0.000 0.855 126 D CB -0.233 40.487 40.800 -0.132 0.000 0.951 126 D HN 0.478 nan 8.370 nan 0.000 0.500 127 M N -0.049 119.236 119.600 -0.525 0.000 2.159 127 M HA -0.176 4.303 4.480 -0.002 0.000 0.263 127 M C 1.721 177.614 176.300 -0.677 0.000 1.063 127 M CA 1.461 56.346 55.300 -0.693 0.000 1.110 127 M CB 0.101 32.097 32.600 -1.007 0.000 1.374 127 M HN 0.073 nan 8.290 nan 0.000 0.411 128 H N -1.636 117.142 119.070 -0.487 0.000 2.520 128 H HA 0.093 4.648 4.556 -0.002 0.000 0.279 128 H C 1.996 177.162 175.328 -0.269 0.000 0.990 128 H CA 0.803 56.612 56.048 -0.397 0.000 1.288 128 H CB 0.144 29.565 29.762 -0.568 0.000 1.446 128 H HN 0.370 nan 8.280 nan 0.000 0.538 129 R N 0.613 121.013 120.500 -0.167 0.000 2.066 129 R HA -0.010 4.329 4.340 -0.002 0.000 0.224 129 R C 1.903 177.986 176.300 -0.360 0.000 1.122 129 R CA 1.134 57.132 56.100 -0.169 0.000 0.974 129 R CB 0.334 30.575 30.300 -0.098 0.000 0.871 129 R HN 0.021 nan 8.270 nan 0.000 0.435 130 K N -0.756 119.426 120.400 -0.363 0.000 2.313 130 K HA 0.067 4.386 4.320 -0.002 0.000 0.197 130 K C 1.002 177.339 176.600 -0.438 0.000 1.061 130 K CA 0.771 56.831 56.287 -0.377 0.000 0.980 130 K CB 0.547 32.928 32.500 -0.197 0.000 0.888 130 K HN 0.027 nan 8.250 nan 0.000 0.502 131 D N 0.072 120.257 120.400 -0.359 0.000 2.527 131 D HA 0.054 4.693 4.640 -0.002 0.000 0.249 131 D C 1.642 177.860 176.300 -0.137 0.000 1.029 131 D CA 0.825 54.695 54.000 -0.218 0.000 0.951 131 D CB 0.094 40.758 40.800 -0.226 0.000 1.093 131 D HN -0.005 nan 8.370 nan 0.000 0.464 132 L N -0.332 120.768 121.223 -0.205 0.000 2.446 132 L HA 0.077 4.416 4.340 -0.002 0.000 0.219 132 L C -0.105 176.795 176.870 0.050 0.000 1.116 132 L CA 0.291 55.076 54.840 -0.092 0.000 0.844 132 L CB -0.406 41.539 42.059 -0.191 0.000 0.970 132 L HN 0.179 nan 8.230 nan 0.000 0.457 133 H N 0.120 119.160 119.070 -0.049 0.000 2.770 133 H HA -0.171 4.384 4.556 -0.002 0.000 0.309 133 H C -0.025 175.319 175.328 0.026 0.000 1.206 133 H CA 0.799 56.841 56.048 -0.011 0.000 1.147 133 H CB -1.323 28.430 29.762 -0.016 0.000 1.422 133 H HN 0.575 nan 8.280 nan 0.000 0.420 134 D N -0.549 119.925 120.400 0.123 0.000 2.740 134 D HA 0.005 4.644 4.640 -0.002 0.000 0.301 134 D C 1.085 177.494 176.300 0.182 0.000 1.408 134 D CA 0.344 54.435 54.000 0.152 0.000 0.808 134 D CB 0.005 40.902 40.800 0.161 0.000 1.128 134 D HN 0.460 nan 8.370 nan 0.000 0.465 135 D N 1.179 121.674 120.400 0.158 0.000 2.178 135 D HA -0.158 4.481 4.640 -0.002 0.000 0.202 135 D C 1.721 178.134 176.300 0.189 0.000 0.974 135 D CA 1.070 55.197 54.000 0.213 0.000 0.841 135 D CB -0.264 40.638 40.800 0.170 0.000 0.953 135 D HN 0.209 nan 8.370 nan 0.000 0.478 136 A N 1.251 124.139 122.820 0.114 0.000 1.933 136 A HA -0.183 4.136 4.320 -0.002 0.000 0.218 136 A C 2.157 179.790 177.584 0.082 0.000 1.175 136 A CA 1.513 53.594 52.037 0.074 0.000 0.628 136 A CB -0.318 18.715 19.000 0.054 0.000 0.814 136 A HN 0.183 nan 8.150 nan 0.000 0.444 137 E N -1.433 118.829 120.200 0.103 0.000 2.107 137 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 137 E C 1.765 178.435 176.600 0.117 0.000 0.982 137 E CA 1.087 57.542 56.400 0.092 0.000 0.809 137 E CB -0.506 29.248 29.700 0.090 0.000 0.756 137 E HN 0.893 nan 8.360 nan 0.000 0.459 138 W N 1.709 122.951 121.300 -0.096 0.000 2.381 138 W HA -0.052 4.607 4.660 -0.002 0.000 0.301 138 W C 2.110 178.559 176.519 -0.118 0.000 1.205 138 W CA 1.414 58.636 57.345 -0.205 0.000 1.285 138 W CB -0.241 28.887 29.460 -0.554 0.000 1.133 138 W HN -0.076 nan 8.180 nan 0.000 0.521 139 M N 0.076 119.607 119.600 -0.114 0.000 2.200 139 M HA -0.095 4.384 4.480 -0.002 0.000 0.265 139 M C 2.308 178.548 176.300 -0.099 0.000 1.066 139 M CA 1.714 56.854 55.300 -0.267 0.000 1.127 139 M CB -0.808 31.701 32.600 -0.151 0.000 1.379 139 M HN 0.116 nan 8.290 nan 0.000 0.420 140 A N 0.601 123.429 122.820 0.013 0.000 1.930 140 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 140 A C 2.077 179.763 177.584 0.169 0.000 1.175 140 A CA 1.586 53.698 52.037 0.124 0.000 0.627 140 A CB -0.472 18.599 19.000 0.117 0.000 0.815 140 A HN 0.398 nan 8.150 nan 0.000 0.443 141 K N -0.534 119.896 120.400 0.050 0.000 2.103 141 K HA -0.167 4.152 4.320 -0.002 0.000 0.207 141 K C 2.236 178.888 176.600 0.087 0.000 1.048 141 K CA 1.510 57.824 56.287 0.044 0.000 0.930 141 K CB -0.097 32.411 32.500 0.013 0.000 0.716 141 K HN 0.453 nan 8.250 nan 0.000 0.444 142 Q N 0.161 119.961 119.800 0.001 0.000 2.123 142 Q HA -0.079 4.260 4.340 -0.002 0.000 0.199 142 Q C 2.253 178.462 176.000 0.347 0.000 0.966 142 Q CA 1.024 56.876 55.803 0.082 0.000 0.845 142 Q CB -0.377 28.274 28.738 -0.145 0.000 0.907 142 Q HN 0.154 nan 8.270 nan 0.000 0.439 143 V N 0.274 120.398 119.914 0.350 0.000 2.407 143 V HA -0.241 3.878 4.120 -0.002 0.000 0.248 143 V C 1.901 178.081 176.094 0.143 0.000 1.055 143 V CA 1.502 64.024 62.300 0.369 0.000 1.049 143 V CB -0.756 31.256 31.823 0.315 0.000 0.662 143 V HN 0.217 nan 8.190 nan 0.000 0.455 144 Y N -0.534 119.790 120.300 0.039 0.000 2.242 144 Y HA -0.125 4.424 4.550 -0.002 0.000 0.291 144 Y C 2.224 178.106 175.900 -0.030 0.000 1.137 144 Y CA 1.376 59.453 58.100 -0.039 0.000 1.181 144 Y CB -0.261 38.190 38.460 -0.016 0.000 0.989 144 Y HN 0.131 nan 8.280 nan 0.000 0.527 145 L N 0.051 121.387 121.223 0.187 0.000 2.042 145 L HA -0.318 4.021 4.340 -0.002 0.000 0.210 145 L C 2.123 179.046 176.870 0.089 0.000 1.076 145 L CA 1.992 56.913 54.840 0.135 0.000 0.749 145 L CB -0.461 41.695 42.059 0.163 0.000 0.893 145 L HN 0.281 nan 8.230 nan 0.000 0.432 146 N N -1.369 117.382 118.700 0.085 0.000 2.120 146 N HA -0.200 4.539 4.740 -0.002 0.000 0.188 146 N C 1.720 177.199 175.510 -0.052 0.000 1.024 146 N CA 1.541 54.583 53.050 -0.014 0.000 0.852 146 N CB 0.058 38.460 38.487 -0.142 0.000 1.003 146 N HN 0.155 nan 8.380 nan 0.000 0.424 147 V N 0.207 119.923 119.914 -0.331 0.000 2.343 147 V HA -0.154 3.965 4.120 -0.002 0.000 0.247 147 V C 2.362 178.352 176.094 -0.174 0.000 1.051 147 V CA 2.031 63.974 62.300 -0.596 0.000 1.036 147 V CB -1.257 30.029 31.823 -0.896 0.000 0.654 147 V HN 0.511 nan 8.190 nan 0.000 0.451 148 G N -0.014 108.732 108.800 -0.090 0.000 2.421 148 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.216 148 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.216 148 G C 1.421 176.324 174.900 0.005 0.000 1.171 148 G CA 1.227 46.315 45.100 -0.021 0.000 0.775 148 G HN 0.580 nan 8.290 nan 0.000 0.543 149 N N -0.404 118.315 118.700 0.032 0.000 2.104 149 N HA -0.158 4.581 4.740 -0.002 0.000 0.190 149 N C 1.859 177.405 175.510 0.060 0.000 1.024 149 N CA 1.434 54.512 53.050 0.047 0.000 0.853 149 N CB -0.341 38.185 38.487 0.065 0.000 1.008 149 N HN 0.246 nan 8.380 nan 0.000 0.424 150 F N 0.654 120.562 119.950 -0.070 0.000 2.186 150 F HA 0.051 4.577 4.527 -0.002 0.000 0.299 150 F C 1.770 177.530 175.800 -0.067 0.000 1.090 150 F CA 1.036 59.002 58.000 -0.057 0.000 1.307 150 F CB -0.221 38.808 39.000 0.047 0.000 1.019 150 F HN 0.073 nan 8.300 nan 0.000 0.489 151 L N -0.749 120.432 121.223 -0.069 0.000 2.056 151 L HA -0.183 4.156 4.340 -0.002 0.000 0.207 151 L C 2.332 179.095 176.870 -0.178 0.000 1.078 151 L CA 0.782 55.529 54.840 -0.155 0.000 0.749 151 L CB -0.721 41.292 42.059 -0.078 0.000 0.901 151 L HN 0.221 nan 8.230 nan 0.000 0.433 152 L N -0.092 121.058 121.223 -0.121 0.000 2.109 152 L HA -0.001 4.338 4.340 -0.002 0.000 0.207 152 L C 2.295 179.084 176.870 -0.136 0.000 1.086 152 L CA 1.835 56.613 54.840 -0.104 0.000 0.760 152 L CB -0.902 41.122 42.059 -0.059 0.000 0.910 152 L HN 0.112 nan 8.230 nan 0.000 0.437 153 G N -0.744 107.956 108.800 -0.167 0.000 2.404 153 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.215 153 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.215 153 G C 1.567 176.313 174.900 -0.255 0.000 1.174 153 G CA 1.344 46.334 45.100 -0.183 0.000 0.780 153 G HN 0.440 nan 8.290 nan 0.000 0.537 154 V N -0.979 118.687 119.914 -0.415 0.000 2.515 154 V HA 0.163 4.282 4.120 -0.002 0.000 0.250 154 V C 2.892 178.827 176.094 -0.266 0.000 1.058 154 V CA 1.781 63.829 62.300 -0.420 0.000 1.064 154 V CB -0.897 30.537 31.823 -0.649 0.000 0.675 154 V HN 0.383 nan 8.190 nan 0.000 0.461 155 A N 0.784 123.470 122.820 -0.224 0.000 1.930 155 A HA 0.156 4.475 4.320 -0.002 0.000 0.217 155 A C 2.415 179.934 177.584 -0.108 0.000 1.175 155 A CA 2.006 53.954 52.037 -0.149 0.000 0.627 155 A CB -0.914 18.010 19.000 -0.127 0.000 0.815 155 A HN 0.972 nan 8.150 nan 0.000 0.443 156 A N -0.669 122.084 122.820 -0.112 0.000 2.119 156 A HA 0.203 4.522 4.320 -0.002 0.000 0.216 156 A C 1.810 179.345 177.584 -0.080 0.000 1.152 156 A CA 0.828 52.816 52.037 -0.082 0.000 0.708 156 A CB -0.417 18.537 19.000 -0.077 0.000 0.805 156 A HN 0.443 nan 8.150 nan 0.000 0.460 157 L N -0.936 120.223 121.223 -0.108 0.000 2.599 157 L HA 0.165 4.504 4.340 -0.002 0.000 0.230 157 L C 1.557 178.386 176.870 -0.069 0.000 1.141 157 L CA 0.535 55.319 54.840 -0.095 0.000 0.877 157 L CB -0.210 41.772 42.059 -0.128 0.000 1.009 157 L HN 0.546 nan 8.230 nan 0.000 0.447 158 G N 0.119 108.882 108.800 -0.061 0.000 2.147 158 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.244 158 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.244 158 G C -0.232 174.643 174.900 -0.043 0.000 1.005 158 G CA -0.262 44.828 45.100 -0.017 0.000 0.713 158 G HN 0.087 nan 8.290 nan 0.000 0.515 159 L N 0.569 121.707 121.223 -0.141 0.000 2.334 159 L HA 0.670 5.009 4.340 -0.002 0.000 0.272 159 L C 0.106 176.856 176.870 -0.200 0.000 1.020 159 L CA -1.126 53.557 54.840 -0.261 0.000 0.812 159 L CB 1.453 43.352 42.059 -0.267 0.000 1.264 159 L HN 0.078 nan 8.230 nan 0.000 0.439 160 D N 1.104 121.388 120.400 -0.194 0.000 2.229 160 D HA 0.756 5.395 4.640 -0.002 0.000 0.249 160 D C -0.618 175.682 176.300 -0.000 0.000 1.027 160 D CA -0.049 53.874 54.000 -0.127 0.000 0.923 160 D CB 2.250 42.993 40.800 -0.095 0.000 1.174 160 D HN 0.634 nan 8.370 nan 0.000 0.443 161 A N 0.514 123.303 122.820 -0.053 0.000 2.610 161 A HA 0.630 4.949 4.320 -0.002 0.000 0.291 161 A C -1.711 175.901 177.584 0.046 0.000 1.086 161 A CA -0.666 51.429 52.037 0.095 0.000 0.677 161 A CB 1.848 20.829 19.000 -0.031 0.000 1.278 161 A HN 0.337 nan 8.150 nan 0.000 0.414 162 V N 1.629 121.631 119.914 0.147 0.000 2.711 162 V HA 0.721 4.840 4.120 -0.002 0.000 0.304 162 V C -2.918 173.212 176.094 0.059 0.000 1.097 162 V CA -1.900 60.442 62.300 0.070 0.000 0.906 162 V CB 2.633 34.523 31.823 0.111 0.000 1.015 162 V HN 0.771 nan 8.190 nan 0.000 0.427 163 P HA 0.483 nan 4.420 nan 0.000 0.285 163 P C -0.884 176.426 177.300 0.016 0.000 1.259 163 P CA -0.048 63.041 63.100 -0.018 0.000 0.794 163 P CB 0.979 32.642 31.700 -0.062 0.000 0.940 164 I N 2.777 123.352 120.570 0.009 0.000 2.410 164 I HA 0.229 4.398 4.170 -0.002 0.000 0.286 164 I C 1.196 177.410 176.117 0.162 0.000 1.009 164 I CA -0.234 61.112 61.300 0.077 0.000 1.111 164 I CB 2.004 40.038 38.000 0.056 0.000 1.262 164 I HN 0.326 nan 8.210 nan 0.000 0.443 165 E N 3.669 123.998 120.200 0.215 0.000 2.415 165 E HA 0.083 4.432 4.350 -0.002 0.000 0.197 165 E C 1.319 178.018 176.600 0.166 0.000 1.007 165 E CA -0.146 56.416 56.400 0.269 0.000 0.890 165 E CB 0.509 30.319 29.700 0.182 0.000 0.891 165 E HN 0.782 nan 8.360 nan 0.000 0.496 166 G N 1.869 110.771 108.800 0.169 0.000 3.101 166 G HA2 0.310 4.269 3.960 -0.002 0.000 0.272 166 G HA3 0.310 4.269 3.960 -0.002 0.000 0.272 166 G C -0.477 174.277 174.900 -0.244 0.000 0.801 166 G CA -0.062 45.020 45.100 -0.030 0.000 1.978 166 G HN 0.128 nan 8.290 nan 0.000 0.591 167 F N -1.106 118.354 119.950 -0.816 0.000 2.686 167 F HA 0.560 5.086 4.527 -0.001 0.000 0.311 167 F C -1.214 174.271 175.800 -0.524 0.000 1.128 167 F CA -1.804 55.861 58.000 -0.557 0.000 0.946 167 F CB 1.522 40.413 39.000 -0.181 0.000 1.336 167 F HN 0.004 nan 8.300 nan 0.000 0.457 168 D N 1.593 121.874 120.400 -0.198 0.000 2.339 168 D HA 0.391 5.030 4.640 -0.002 0.000 0.241 168 D C 0.780 177.006 176.300 -0.123 0.000 1.183 168 D CA 0.379 54.307 54.000 -0.121 0.000 0.859 168 D CB 1.976 42.848 40.800 0.120 0.000 1.067 168 D HN 0.814 nan 8.370 nan 0.000 0.484 169 A N 3.846 126.477 122.820 -0.315 0.000 1.929 169 A HA -0.005 4.314 4.320 -0.002 0.000 0.216 169 A C 2.036 179.646 177.584 0.043 0.000 1.176 169 A CA 1.462 53.420 52.037 -0.132 0.000 0.628 169 A CB -0.255 18.621 19.000 -0.206 0.000 0.816 169 A HN 0.615 nan 8.150 nan 0.000 0.444 170 A N -0.013 122.819 122.820 0.020 0.000 1.933 170 A HA -0.048 4.271 4.320 -0.002 0.000 0.218 170 A C 2.086 179.715 177.584 0.075 0.000 1.175 170 A CA 1.459 53.524 52.037 0.048 0.000 0.628 170 A CB -0.526 18.493 19.000 0.031 0.000 0.814 170 A HN 0.497 nan 8.150 nan 0.000 0.444 171 I N -1.009 119.615 120.570 0.091 0.000 2.233 171 I HA -0.190 3.979 4.170 -0.002 0.000 0.243 171 I C 2.477 178.683 176.117 0.148 0.000 1.093 171 I CA 1.034 62.397 61.300 0.105 0.000 1.380 171 I CB -0.245 37.819 38.000 0.108 0.000 1.067 171 I HN 0.334 nan 8.210 nan 0.000 0.413 172 L N 0.636 121.991 121.223 0.221 0.000 2.046 172 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 172 L C 2.036 179.084 176.870 0.295 0.000 1.077 172 L CA 1.659 56.678 54.840 0.299 0.000 0.747 172 L CB -0.361 41.912 42.059 0.356 0.000 0.896 172 L HN 0.226 nan 8.230 nan 0.000 0.432 173 D N -0.172 120.355 120.400 0.213 0.000 2.149 173 D HA -0.177 4.462 4.640 -0.002 0.000 0.198 173 D C 2.135 178.521 176.300 0.144 0.000 0.990 173 D CA 1.423 55.525 54.000 0.171 0.000 0.839 173 D CB -0.043 40.828 40.800 0.119 0.000 0.948 173 D HN 0.457 nan 8.370 nan 0.000 0.460 174 A N 0.349 123.234 122.820 0.109 0.000 1.968 174 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 174 A C 2.074 179.677 177.584 0.031 0.000 1.169 174 A CA 1.366 53.440 52.037 0.062 0.000 0.638 174 A CB -0.278 18.749 19.000 0.044 0.000 0.812 174 A HN 0.084 nan 8.150 nan 0.000 0.446 175 E N -0.738 119.482 120.200 0.033 0.000 2.107 175 E HA -0.033 4.316 4.350 -0.002 0.000 0.191 175 E C 0.863 177.276 176.600 -0.312 0.000 0.982 175 E CA 1.137 57.454 56.400 -0.138 0.000 0.809 175 E CB -0.305 29.300 29.700 -0.157 0.000 0.756 175 E HN 0.581 nan 8.360 nan 0.000 0.459 176 F N -0.879 119.081 119.950 0.017 0.000 2.678 176 F HA 0.357 4.883 4.527 -0.002 0.000 0.305 176 F C 1.301 177.105 175.800 0.008 0.000 1.090 176 F CA 0.308 58.313 58.000 0.008 0.000 1.272 176 F CB 0.948 39.950 39.000 0.003 0.000 1.060 176 F HN 0.130 nan 8.300 nan 0.000 0.576 177 G N 1.225 110.107 108.800 0.135 0.000 2.246 177 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.273 177 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.273 177 G C 0.934 175.892 174.900 0.096 0.000 1.055 177 G CA 0.407 45.559 45.100 0.086 0.000 0.851 177 G HN 0.447 nan 8.290 nan 0.000 0.500 178 L N -1.260 120.036 121.223 0.123 0.000 2.217 178 L HA 0.001 4.340 4.340 -0.002 0.000 0.211 178 L C 2.912 179.830 176.870 0.080 0.000 1.107 178 L CA 1.846 56.762 54.840 0.125 0.000 0.783 178 L CB -0.349 41.795 42.059 0.143 0.000 0.919 178 L HN 0.362 nan 8.230 nan 0.000 0.442 179 K N 0.295 120.724 120.400 0.048 0.000 2.057 179 K HA -0.175 4.144 4.320 -0.002 0.000 0.206 179 K C 1.988 178.572 176.600 -0.026 0.000 1.050 179 K CA 1.485 57.776 56.287 0.006 0.000 0.935 179 K CB -0.190 32.318 32.500 0.013 0.000 0.715 179 K HN 0.377 nan 8.250 nan 0.000 0.439 180 E N 1.968 122.163 120.200 -0.008 0.000 2.208 180 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 180 E C 1.384 177.964 176.600 -0.034 0.000 0.988 180 E CA 1.104 57.493 56.400 -0.019 0.000 0.828 180 E CB -0.066 29.634 29.700 -0.000 0.000 0.763 180 E HN 0.253 nan 8.360 nan 0.000 0.478 181 K N 0.202 120.593 120.400 -0.016 0.000 2.288 181 K HA 0.036 4.355 4.320 -0.002 0.000 0.201 181 K C 0.889 177.340 176.600 -0.248 0.000 1.048 181 K CA 0.699 56.975 56.287 -0.017 0.000 0.956 181 K CB 0.111 32.680 32.500 0.114 0.000 0.746 181 K HN 0.367 nan 8.250 nan 0.000 0.461 182 G N 0.379 108.995 108.800 -0.306 0.000 2.173 182 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.174 182 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.174 182 G C -0.684 173.748 174.900 -0.779 0.000 1.025 182 G CA -0.556 44.226 45.100 -0.529 0.000 0.706 182 G HN 0.208 nan 8.290 nan 0.000 0.499 183 Y N -0.585 119.646 120.300 -0.116 0.000 2.581 183 Y HA 0.736 5.285 4.550 -0.002 0.000 0.345 183 Y C 0.453 176.324 175.900 -0.048 0.000 1.036 183 Y CA -0.697 57.337 58.100 -0.110 0.000 1.042 183 Y CB 2.372 40.744 38.460 -0.148 0.000 1.289 183 Y HN 0.162 nan 8.280 nan 0.000 0.471 184 T N 0.389 115.037 114.554 0.157 0.000 2.886 184 T HA 0.385 4.734 4.350 -0.002 0.000 0.292 184 T C -0.753 174.035 174.700 0.148 0.000 1.012 184 T CA -1.215 60.959 62.100 0.123 0.000 0.982 184 T CB 1.312 70.232 68.868 0.087 0.000 1.018 184 T HN 0.609 nan 8.240 nan 0.000 0.451 185 S N 2.529 118.332 115.700 0.172 0.000 2.545 185 S HA 0.522 4.991 4.470 -0.002 0.000 0.275 185 S C 0.572 175.382 174.600 0.349 0.000 1.299 185 S CA -0.802 57.537 58.200 0.231 0.000 1.048 185 S CB 0.508 63.880 63.200 0.286 0.000 0.938 185 S HN 0.667 nan 8.310 nan 0.000 0.496 186 L N 2.094 123.522 121.223 0.340 0.000 2.666 186 L HA 0.373 4.712 4.340 -0.002 0.000 0.184 186 L C -0.534 176.560 176.870 0.374 0.000 1.092 186 L CA -0.003 55.041 54.840 0.340 0.000 0.857 186 L CB 0.235 42.436 42.059 0.237 0.000 1.281 186 L HN 0.508 nan 8.230 nan 0.000 0.489 187 V N 0.679 120.659 119.914 0.109 0.000 2.709 187 V HA 0.405 4.524 4.120 -0.002 0.000 0.308 187 V C -0.487 175.505 176.094 -0.171 0.000 1.062 187 V CA -0.716 61.542 62.300 -0.070 0.000 0.901 187 V CB 2.487 34.067 31.823 -0.405 0.000 1.003 187 V HN -0.164 nan 8.190 nan 0.000 0.425 188 V N 4.738 124.427 119.914 -0.375 0.000 2.394 188 V HA 0.472 4.591 4.120 -0.002 0.000 0.282 188 V C -0.232 175.789 176.094 -0.122 0.000 1.031 188 V CA -0.470 61.626 62.300 -0.340 0.000 0.881 188 V CB 1.781 33.241 31.823 -0.606 0.000 0.982 188 V HN 0.632 nan 8.190 nan 0.000 0.451 189 V N 7.634 127.546 119.914 -0.003 0.000 2.305 189 V HA 0.334 4.453 4.120 -0.002 0.000 0.275 189 V C -2.513 173.607 176.094 0.044 0.000 1.020 189 V CA -1.851 60.499 62.300 0.083 0.000 0.811 189 V CB 1.626 33.620 31.823 0.286 0.000 1.031 189 V HN 0.724 nan 8.190 nan 0.000 0.439 190 P HA 0.226 nan 4.420 nan 0.000 0.276 190 P C -0.697 176.509 177.300 -0.158 0.000 1.235 190 P CA 0.181 63.150 63.100 -0.218 0.000 0.772 190 P CB 1.354 32.807 31.700 -0.412 0.000 0.871 191 V N 3.422 123.235 119.914 -0.168 0.000 2.656 191 V HA 0.910 5.029 4.120 -0.002 0.000 0.307 191 V C 0.174 176.231 176.094 -0.061 0.000 1.051 191 V CA 0.299 62.580 62.300 -0.032 0.000 0.893 191 V CB 1.455 33.288 31.823 0.016 0.000 0.999 191 V HN 0.799 nan 8.190 nan 0.000 0.426 192 G N 5.114 113.970 108.800 0.093 0.000 2.593 192 G HA2 0.300 4.259 3.960 -0.002 0.000 0.103 192 G HA3 0.300 4.259 3.960 -0.002 0.000 0.103 192 G C -1.239 173.628 174.900 -0.056 0.000 1.103 192 G CA -0.493 44.655 45.100 0.080 0.000 1.109 192 G HN 0.734 nan 8.290 nan 0.000 0.516 193 H N 0.997 120.252 119.070 0.308 0.000 2.679 193 H HA 0.363 4.918 4.556 -0.002 0.000 0.360 193 H C -0.361 175.015 175.328 0.079 0.000 1.105 193 H CA -0.393 55.737 56.048 0.137 0.000 1.196 193 H CB 1.588 31.368 29.762 0.031 0.000 1.636 193 H HN 0.790 nan 8.280 nan 0.000 0.531 194 H N 1.177 120.242 119.070 -0.007 0.000 2.771 194 H HA 0.173 4.728 4.556 -0.002 0.000 0.364 194 H C -0.257 175.062 175.328 -0.015 0.000 1.133 194 H CA -0.197 55.763 56.048 -0.148 0.000 1.423 194 H CB 0.825 30.500 29.762 -0.145 0.000 1.425 194 H HN 0.548 nan 8.280 nan 0.000 0.606 195 S N 1.262 116.971 115.700 0.014 0.000 2.738 195 S HA 0.227 4.696 4.470 -0.002 0.000 0.284 195 S C 1.361 176.007 174.600 0.076 0.000 1.146 195 S CA -0.378 57.825 58.200 0.005 0.000 0.997 195 S CB 1.043 64.272 63.200 0.048 0.000 1.081 195 S HN 0.468 nan 8.310 nan 0.000 0.553 196 V N 0.410 120.355 119.914 0.051 0.000 2.913 196 V HA -0.040 4.079 4.120 -0.002 0.000 0.260 196 V C 1.921 178.072 176.094 0.095 0.000 1.098 196 V CA 1.634 63.978 62.300 0.074 0.000 1.121 196 V CB -1.421 30.428 31.823 0.044 0.000 0.714 196 V HN 0.771 nan 8.190 nan 0.000 0.487 197 E N -0.080 120.178 120.200 0.096 0.000 2.502 197 E HA -0.011 4.338 4.350 -0.002 0.000 0.194 197 E C 0.737 177.418 176.600 0.134 0.000 1.062 197 E CA 0.096 56.571 56.400 0.126 0.000 0.867 197 E CB -0.311 29.460 29.700 0.119 0.000 0.888 197 E HN 0.520 nan 8.360 nan 0.000 0.510 198 D N -0.017 120.416 120.400 0.054 0.000 2.383 198 D HA -0.053 4.586 4.640 -0.002 0.000 0.245 198 D C 0.465 176.705 176.300 -0.100 0.000 1.263 198 D CA -0.251 53.684 54.000 -0.109 0.000 0.936 198 D CB -0.087 40.662 40.800 -0.085 0.000 1.053 198 D HN 0.078 nan 8.370 nan 0.000 0.507 199 F N 2.208 122.146 119.950 -0.022 0.000 2.407 199 F HA 0.078 4.605 4.527 -0.001 0.000 0.299 199 F C 1.631 177.387 175.800 -0.074 0.000 1.097 199 F CA -0.065 57.912 58.000 -0.039 0.000 1.422 199 F CB -0.620 38.367 39.000 -0.021 0.000 1.067 199 F HN 0.184 nan 8.300 nan 0.000 0.539 200 N N 0.999 119.471 118.700 -0.378 0.000 2.467 200 N HA 0.063 4.802 4.740 -0.002 0.000 0.184 200 N C 1.763 177.045 175.510 -0.380 0.000 1.106 200 N CA 0.791 53.685 53.050 -0.260 0.000 0.892 200 N CB -0.176 38.136 38.487 -0.291 0.000 0.969 200 N HN 0.351 nan 8.380 nan 0.000 0.454 201 A N -0.793 121.719 122.820 -0.514 0.000 1.969 201 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 201 A C 2.016 179.295 177.584 -0.508 0.000 1.169 201 A CA 1.984 53.495 52.037 -0.876 0.000 0.635 201 A CB -0.669 17.909 19.000 -0.704 0.000 0.810 201 A HN 0.468 nan 8.150 nan 0.000 0.445 202 T N -3.534 110.865 114.554 -0.257 0.000 3.010 202 T HA 0.471 4.820 4.350 -0.002 0.000 0.257 202 T C 0.424 175.069 174.700 -0.093 0.000 1.020 202 T CA -0.325 61.691 62.100 -0.139 0.000 0.938 202 T CB -0.229 68.600 68.868 -0.064 0.000 1.049 202 T HN 0.153 nan 8.240 nan 0.000 0.522 203 L N 2.600 123.768 121.223 -0.092 0.000 2.395 203 L HA 0.455 4.794 4.340 -0.002 0.000 0.269 203 L C -2.019 174.818 176.870 -0.054 0.000 1.133 203 L CA -2.261 52.555 54.840 -0.040 0.000 0.812 203 L CB 0.681 42.743 42.059 0.006 0.000 1.125 203 L HN 0.083 nan 8.230 nan 0.000 0.452 204 P HA 0.131 nan 4.420 nan 0.000 0.275 204 P C -1.016 176.271 177.300 -0.021 0.000 1.228 204 P CA -0.510 62.573 63.100 -0.028 0.000 0.786 204 P CB 0.568 32.258 31.700 -0.017 0.000 0.927 205 K N 1.264 121.652 120.400 -0.020 0.000 2.276 205 K HA 0.353 4.672 4.320 -0.002 0.000 0.283 205 K C -0.347 176.251 176.600 -0.004 0.000 1.044 205 K CA -0.207 56.074 56.287 -0.010 0.000 0.944 205 K CB 0.278 32.773 32.500 -0.008 0.000 1.012 205 K HN 0.365 nan 8.250 nan 0.000 0.472 206 S N 4.197 119.898 115.700 0.001 0.000 2.519 206 S HA 0.534 5.003 4.470 -0.002 0.000 0.309 206 S C -1.205 173.398 174.600 0.005 0.000 1.100 206 S CA -0.914 57.288 58.200 0.003 0.000 1.059 206 S CB 0.586 63.790 63.200 0.006 0.000 1.008 206 S HN 0.578 nan 8.310 nan 0.000 0.478 207 R N 2.669 123.172 120.500 0.005 0.000 2.771 207 R HA 0.449 4.788 4.340 -0.002 0.000 0.274 207 R C -1.288 175.017 176.300 0.007 0.000 0.987 207 R CA -0.971 55.133 56.100 0.007 0.000 0.908 207 R CB 0.782 31.086 30.300 0.006 0.000 1.213 207 R HN 0.508 nan 8.270 nan 0.000 0.468 208 L N 3.830 125.058 121.223 0.008 0.000 2.514 208 L HA 0.144 4.483 4.340 -0.002 0.000 0.280 208 L C -1.481 175.393 176.870 0.008 0.000 1.223 208 L CA -0.882 53.963 54.840 0.008 0.000 0.864 208 L CB -0.647 41.418 42.059 0.010 0.000 1.118 208 L HN 0.414 nan 8.230 nan 0.000 0.494 209 P HA 0.053 nan 4.420 nan 0.000 0.270 209 P C 0.008 177.312 177.300 0.008 0.000 1.223 209 P CA -0.365 62.738 63.100 0.006 0.000 0.785 209 P CB 0.564 32.268 31.700 0.006 0.000 0.923 210 Q N 0.641 120.446 119.800 0.007 0.000 2.297 210 Q HA -0.147 4.192 4.340 -0.002 0.000 0.204 210 Q C 1.443 177.448 176.000 0.009 0.000 0.962 210 Q CA 1.434 57.242 55.803 0.008 0.000 0.879 210 Q CB -0.405 28.338 28.738 0.008 0.000 0.947 210 Q HN 0.594 nan 8.270 nan 0.000 0.462 211 N N -0.182 118.523 118.700 0.008 0.000 2.550 211 N HA -0.086 4.653 4.740 -0.002 0.000 0.186 211 N C 1.102 176.617 175.510 0.008 0.000 1.110 211 N CA 0.853 53.907 53.050 0.008 0.000 0.912 211 N CB -0.049 38.442 38.487 0.007 0.000 0.968 211 N HN 0.266 nan 8.380 nan 0.000 0.448 212 I N -0.452 120.123 120.570 0.009 0.000 2.729 212 I HA -0.044 4.125 4.170 -0.002 0.000 0.256 212 I C 1.767 177.890 176.117 0.011 0.000 1.115 212 I CA 1.150 62.455 61.300 0.009 0.000 1.446 212 I CB -0.144 37.861 38.000 0.009 0.000 1.176 212 I HN 0.288 nan 8.210 nan 0.000 0.446 213 T N -1.320 113.241 114.554 0.011 0.000 3.057 213 T HA 0.220 4.569 4.350 -0.002 0.000 0.254 213 T C 0.420 175.129 174.700 0.014 0.000 1.094 213 T CA 0.138 62.245 62.100 0.013 0.000 1.088 213 T CB 0.116 68.992 68.868 0.013 0.000 0.934 213 T HN 0.048 nan 8.240 nan 0.000 0.497 214 L N 1.697 122.927 121.223 0.013 0.000 2.381 214 L HA 0.572 4.911 4.340 -0.002 0.000 0.274 214 L C -1.240 175.638 176.870 0.013 0.000 0.988 214 L CA -0.396 54.452 54.840 0.014 0.000 0.824 214 L CB 2.318 44.384 42.059 0.013 0.000 1.263 214 L HN 0.007 nan 8.230 nan 0.000 0.410 215 T N 2.877 117.439 114.554 0.014 0.000 2.779 215 T HA 0.383 4.732 4.350 -0.002 0.000 0.280 215 T C -0.754 173.954 174.700 0.014 0.000 0.987 215 T CA -0.535 61.573 62.100 0.013 0.000 0.966 215 T CB 1.304 70.180 68.868 0.014 0.000 0.933 215 T HN 0.481 nan 8.240 nan 0.000 0.442 216 E N 2.276 122.483 120.200 0.013 0.000 2.109 216 E HA 0.505 4.854 4.350 -0.002 0.000 0.278 216 E C 0.061 176.669 176.600 0.012 0.000 0.954 216 E CA -0.691 55.717 56.400 0.013 0.000 0.779 216 E CB 1.225 30.932 29.700 0.011 0.000 1.093 216 E HN 0.502 nan 8.360 nan 0.000 0.401 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.832 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556