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 2h1i_1_A DATA FIRST_RESID -9 DATA SEQUENCE TENLYFQSNA XXKHVFQKGK DTSKPVLLLL HGTGGNELDL LPLAEIVDSE DATA SEQUENCE ASVLSVRGNV LENGXPRFFR RLAEGIFDEE DLIFRTKELN EFLDEAAKEY DATA SEQUENCE KFDRNNIVAI GYSNGANIAA SLLFHYENAL KGAVLHHPXV PRRGXQLANL DATA SEQUENCE AGKSVFIAAG TNDPICSSAE SEELKVLLEN ANANVTXHWE NRGHQLTXGE DATA SEQUENCE VEKAKEWYDK AF 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 -9 T HA 0.000 nan 4.350 nan 0.000 0.228 -9 T C 0.000 174.762 174.700 0.103 0.000 1.109 -9 T CA 0.000 62.166 62.100 0.110 0.000 1.349 -9 T CB 0.000 68.950 68.868 0.137 0.000 0.612 -8 E N 2.190 122.455 120.200 0.109 0.000 3.352 -8 E HA 0.235 4.585 4.350 -0.001 0.000 0.254 -8 E C -0.612 176.044 176.600 0.094 0.000 1.229 -8 E CA -0.551 55.905 56.400 0.094 0.000 0.949 -8 E CB 0.141 29.881 29.700 0.067 0.000 1.373 -8 E HN 0.679 nan 8.360 nan 0.000 0.392 -7 N N 3.660 122.438 118.700 0.129 0.000 2.538 -7 N HA 0.137 4.877 4.740 -0.001 0.000 0.291 -7 N C 1.171 176.780 175.510 0.166 0.000 1.323 -7 N CA -0.019 53.089 53.050 0.096 0.000 0.934 -7 N CB 0.752 39.264 38.487 0.042 0.000 1.255 -7 N HN 0.410 nan 8.380 nan 0.000 0.509 -6 L N -0.372 120.943 121.223 0.152 0.000 2.201 -6 L HA -0.140 4.200 4.340 -0.001 0.000 0.212 -6 L C 2.197 179.154 176.870 0.146 0.000 1.105 -6 L CA 1.180 56.103 54.840 0.139 0.000 0.775 -6 L CB -0.383 41.742 42.059 0.111 0.000 0.913 -6 L HN 0.277 nan 8.230 nan 0.000 0.440 -5 Y N -0.147 120.202 120.300 0.083 0.000 2.200 -5 Y HA -0.296 4.253 4.550 -0.000 0.000 0.290 -5 Y C 2.396 178.372 175.900 0.127 0.000 1.137 -5 Y CA 1.425 59.573 58.100 0.081 0.000 1.163 -5 Y CB -0.233 38.265 38.460 0.064 0.000 0.988 -5 Y HN 0.054 nan 8.280 nan 0.000 0.518 -4 F N 1.108 121.086 119.950 0.047 0.000 2.113 -4 F HA -0.199 4.327 4.527 -0.001 0.000 0.297 -4 F C 2.311 178.153 175.800 0.070 0.000 1.103 -4 F CA 1.952 59.965 58.000 0.021 0.000 1.248 -4 F CB -0.677 38.315 39.000 -0.014 0.000 0.999 -4 F HN 0.075 nan 8.300 nan 0.000 0.475 -3 Q N -1.201 118.695 119.800 0.160 0.000 2.308 -3 Q HA -0.208 4.132 4.340 -0.001 0.000 0.209 -3 Q C 2.203 178.132 176.000 -0.118 0.000 0.985 -3 Q CA 1.598 57.411 55.803 0.016 0.000 0.881 -3 Q CB -0.309 28.459 28.738 0.051 0.000 0.917 -3 Q HN 0.376 nan 8.270 nan 0.000 0.443 -2 S N -0.720 114.887 115.700 -0.156 0.000 2.506 -2 S HA 0.110 4.579 4.470 -0.001 0.000 0.219 -2 S C 1.110 175.558 174.600 -0.254 0.000 1.031 -2 S CA -0.218 57.872 58.200 -0.183 0.000 0.911 -2 S CB 0.391 63.496 63.200 -0.158 0.000 0.812 -2 S HN 0.298 nan 8.310 nan 0.000 0.497 -1 N N 1.121 119.598 118.700 -0.372 0.000 2.171 -1 N HA 0.342 5.082 4.740 -0.001 0.000 0.212 -1 N C 0.385 175.727 175.510 -0.281 0.000 1.184 -1 N CA 0.243 53.078 53.050 -0.359 0.000 0.888 -1 N CB 1.039 39.171 38.487 -0.592 0.000 1.038 -1 N HN 0.381 nan 8.380 nan 0.000 0.517 4 H N -1.766 117.341 119.070 0.062 0.000 2.950 4 H HA 0.533 5.089 4.556 -0.001 0.000 0.307 4 H C -1.338 174.093 175.328 0.172 0.000 1.403 4 H CA -0.764 55.369 56.048 0.142 0.000 1.145 4 H CB 1.125 31.050 29.762 0.270 0.000 1.844 4 H HN 0.368 nan 8.280 nan 0.000 0.515 5 V N -0.993 119.054 119.914 0.222 0.000 2.864 5 V HA 0.783 4.903 4.120 -0.001 0.000 0.314 5 V C -1.190 175.077 176.094 0.288 0.000 1.073 5 V CA -0.892 61.509 62.300 0.169 0.000 0.956 5 V CB 2.110 33.982 31.823 0.080 0.000 1.023 5 V HN 0.663 nan 8.190 nan 0.000 0.435 6 F N 2.251 122.221 119.950 0.034 0.000 2.539 6 F HA 0.656 5.183 4.527 -0.001 0.000 0.318 6 F C -0.364 175.384 175.800 -0.086 0.000 1.135 6 F CA -0.325 57.602 58.000 -0.122 0.000 0.915 6 F CB 2.262 40.936 39.000 -0.543 0.000 1.176 6 F HN 0.691 nan 8.300 nan 0.000 0.440 7 Q N 5.990 125.320 119.800 -0.783 0.000 2.363 7 Q HA 0.235 4.575 4.340 -0.001 0.000 0.265 7 Q C -0.739 174.766 176.000 -0.825 0.000 1.032 7 Q CA -0.877 54.591 55.803 -0.558 0.000 0.746 7 Q CB 2.045 30.603 28.738 -0.299 0.000 1.237 7 Q HN 0.537 nan 8.270 nan 0.000 0.475 8 K N 1.528 121.587 120.400 -0.569 0.000 2.448 8 K HA 0.170 4.490 4.320 -0.001 0.000 0.278 8 K C 0.086 176.571 176.600 -0.191 0.000 1.009 8 K CA 0.093 56.209 56.287 -0.286 0.000 0.995 8 K CB 0.495 33.069 32.500 0.123 0.000 0.917 8 K HN 0.744 nan 8.250 nan 0.000 0.481 9 G N 2.496 111.204 108.800 -0.153 0.000 2.504 9 G HA2 0.065 4.025 3.960 -0.001 0.000 0.288 9 G HA3 0.065 4.025 3.960 -0.001 0.000 0.288 9 G C 0.388 175.260 174.900 -0.046 0.000 1.182 9 G CA -0.495 44.539 45.100 -0.111 0.000 0.894 9 G HN 0.814 nan 8.290 nan 0.000 0.521 10 K N -1.091 119.284 120.400 -0.042 0.000 2.148 10 K HA -0.071 4.249 4.320 -0.001 0.000 0.204 10 K C -0.089 176.507 176.600 -0.007 0.000 1.050 10 K CA 1.139 57.414 56.287 -0.019 0.000 0.942 10 K CB 0.184 32.671 32.500 -0.021 0.000 0.724 10 K HN 0.445 nan 8.250 nan 0.000 0.446 11 D N -0.771 119.623 120.400 -0.009 0.000 2.473 11 D HA 0.106 4.746 4.640 -0.001 0.000 0.253 11 D C -0.083 176.222 176.300 0.008 0.000 1.233 11 D CA -0.302 53.700 54.000 0.003 0.000 0.908 11 D CB 1.748 42.550 40.800 0.004 0.000 1.170 11 D HN -0.043 nan 8.370 nan 0.000 0.558 12 T N 0.755 115.324 114.554 0.024 0.000 2.995 12 T HA -0.114 4.235 4.350 -0.001 0.000 0.269 12 T C 1.859 176.584 174.700 0.042 0.000 1.091 12 T CA 1.288 63.415 62.100 0.044 0.000 1.128 12 T CB -0.036 68.873 68.868 0.068 0.000 0.891 12 T HN 0.467 nan 8.240 nan 0.000 0.492 13 S N 0.944 116.662 115.700 0.030 0.000 2.428 13 S HA 0.029 4.499 4.470 -0.001 0.000 0.230 13 S C 0.898 175.511 174.600 0.021 0.000 1.014 13 S CA 0.254 58.470 58.200 0.028 0.000 0.957 13 S CB -0.308 62.904 63.200 0.021 0.000 0.784 13 S HN 0.403 nan 8.310 nan 0.000 0.499 14 K N 2.277 122.686 120.400 0.015 0.000 2.258 14 K HA 0.315 4.635 4.320 -0.001 0.000 0.264 14 K C -2.708 173.885 176.600 -0.011 0.000 1.007 14 K CA -2.039 54.255 56.287 0.012 0.000 0.941 14 K CB -0.079 32.440 32.500 0.032 0.000 0.966 14 K HN 0.143 nan 8.250 nan 0.000 0.480 15 P HA -0.062 nan 4.420 nan 0.000 0.265 15 P C -0.649 176.584 177.300 -0.113 0.000 1.187 15 P CA -0.080 62.971 63.100 -0.083 0.000 0.766 15 P CB 0.382 31.983 31.700 -0.166 0.000 0.820 16 V N 4.879 124.686 119.914 -0.179 0.000 2.455 16 V HA 0.061 4.181 4.120 -0.001 0.000 0.273 16 V C 0.651 176.618 176.094 -0.211 0.000 1.045 16 V CA -0.086 62.036 62.300 -0.297 0.000 0.976 16 V CB 0.072 31.504 31.823 -0.652 0.000 0.993 16 V HN 0.348 nan 8.190 nan 0.000 0.475 17 L N 6.225 127.336 121.223 -0.186 0.000 2.283 17 L HA 0.319 4.659 4.340 -0.001 0.000 0.287 17 L C -0.221 176.599 176.870 -0.083 0.000 1.073 17 L CA -0.443 54.319 54.840 -0.129 0.000 0.822 17 L CB 0.980 42.952 42.059 -0.146 0.000 1.186 17 L HN 0.485 nan 8.230 nan 0.000 0.436 18 L N 6.195 127.397 121.223 -0.035 0.000 2.281 18 L HA 0.418 4.758 4.340 -0.001 0.000 0.285 18 L C -0.563 176.326 176.870 0.031 0.000 1.074 18 L CA 0.197 55.051 54.840 0.022 0.000 0.817 18 L CB 0.694 42.783 42.059 0.051 0.000 1.168 18 L HN 0.380 nan 8.230 nan 0.000 0.434 19 L N 6.707 127.966 121.223 0.059 0.000 2.307 19 L HA 0.518 4.858 4.340 -0.001 0.000 0.284 19 L C -0.828 176.102 176.870 0.100 0.000 1.023 19 L CA -0.607 54.276 54.840 0.072 0.000 0.810 19 L CB 1.496 43.601 42.059 0.076 0.000 1.231 19 L HN 0.544 nan 8.230 nan 0.000 0.423 20 L N 3.144 124.404 121.223 0.061 0.000 2.415 20 L HA 0.339 4.679 4.340 -0.001 0.000 0.268 20 L C -0.188 176.765 176.870 0.137 0.000 0.984 20 L CA -0.891 53.936 54.840 -0.022 0.000 0.853 20 L CB 1.250 43.044 42.059 -0.441 0.000 1.215 20 L HN 0.642 nan 8.230 nan 0.000 0.419 21 H N 0.808 120.132 119.070 0.423 0.000 2.801 21 H HA 0.487 5.043 4.556 -0.000 0.000 0.377 21 H C 0.579 176.116 175.328 0.348 0.000 1.304 21 H CA -0.065 56.175 56.048 0.319 0.000 1.451 21 H CB 0.418 30.296 29.762 0.193 0.000 1.474 21 H HN 0.529 nan 8.280 nan 0.000 0.620 22 G N -0.430 108.636 108.800 0.444 0.000 2.557 22 G HA2 0.308 4.268 3.960 -0.001 0.000 0.292 22 G HA3 0.308 4.268 3.960 -0.001 0.000 0.292 22 G C -0.536 174.536 174.900 0.287 0.000 1.237 22 G CA -0.730 44.529 45.100 0.265 0.000 0.978 22 G HN 0.770 nan 8.290 nan 0.000 0.498 23 T N 0.148 114.774 114.554 0.120 0.000 2.829 23 T HA 0.390 4.740 4.350 -0.001 0.000 0.293 23 T C 1.414 176.157 174.700 0.072 0.000 0.970 23 T CA 1.635 63.776 62.100 0.068 0.000 1.168 23 T CB 0.489 69.351 68.868 -0.011 0.000 0.911 23 T HN 1.773 nan 8.240 nan 0.000 0.535 24 G N 2.459 111.277 108.800 0.030 0.000 2.157 24 G HA2 -0.148 3.812 3.960 -0.001 0.000 0.239 24 G HA3 -0.148 3.812 3.960 -0.001 0.000 0.239 24 G C 0.494 175.362 174.900 -0.055 0.000 0.982 24 G CA -0.032 45.054 45.100 -0.022 0.000 0.650 24 G HN 1.102 nan 8.290 nan 0.000 0.527 25 G N -0.128 108.634 108.800 -0.064 0.000 2.695 25 G HA2 0.758 4.717 3.960 -0.001 0.000 0.213 25 G HA3 0.758 4.717 3.960 -0.001 0.000 0.213 25 G C -0.028 174.590 174.900 -0.470 0.000 1.406 25 G CA 0.105 45.119 45.100 -0.144 0.000 1.049 25 G HN 1.316 nan 8.290 nan 0.000 0.573 26 N N -2.527 115.885 118.700 -0.481 0.000 3.277 26 N HA 0.085 4.825 4.740 -0.001 0.000 0.278 26 N C 0.190 175.584 175.510 -0.192 0.000 1.544 26 N CA -0.393 52.333 53.050 -0.540 0.000 0.869 26 N CB 1.081 39.406 38.487 -0.271 0.000 1.584 26 N HN 0.421 nan 8.380 nan 0.000 0.564 27 E N 0.436 120.604 120.200 -0.054 0.000 2.526 27 E HA -0.003 4.346 4.350 -0.001 0.000 0.198 27 E C 0.866 177.506 176.600 0.068 0.000 1.091 27 E CA 0.486 56.949 56.400 0.105 0.000 0.880 27 E CB -0.152 29.616 29.700 0.114 0.000 0.873 27 E HN 0.606 nan 8.360 nan 0.000 0.527 28 L N 0.083 121.315 121.223 0.016 0.000 2.575 28 L HA 0.074 4.413 4.340 -0.001 0.000 0.228 28 L C 1.355 178.229 176.870 0.006 0.000 1.075 28 L CA 0.106 54.950 54.840 0.007 0.000 0.867 28 L CB 0.030 42.080 42.059 -0.016 0.000 1.097 28 L HN -0.089 nan 8.230 nan 0.000 0.485 29 D N 1.217 121.626 120.400 0.015 0.000 2.116 29 D HA -0.181 4.459 4.640 -0.001 0.000 0.193 29 D C 2.082 178.384 176.300 0.004 0.000 0.998 29 D CA 1.497 55.503 54.000 0.009 0.000 0.836 29 D CB 0.022 40.848 40.800 0.043 0.000 0.951 29 D HN 0.259 nan 8.370 nan 0.000 0.449 30 L N 0.258 121.502 121.223 0.035 0.000 2.592 30 L HA 0.133 4.473 4.340 -0.001 0.000 0.227 30 L C 2.111 178.974 176.870 -0.012 0.000 1.127 30 L CA -0.106 54.741 54.840 0.013 0.000 0.884 30 L CB -0.002 42.093 42.059 0.059 0.000 1.065 30 L HN 0.035 nan 8.230 nan 0.000 0.457 31 L N 0.620 121.836 121.223 -0.012 0.000 2.051 31 L HA -0.204 4.136 4.340 -0.001 0.000 0.214 31 L C -0.066 176.775 176.870 -0.049 0.000 1.076 31 L CA 1.726 56.547 54.840 -0.031 0.000 0.758 31 L CB -1.884 40.158 42.059 -0.029 0.000 0.890 31 L HN 0.280 nan 8.230 nan 0.000 0.433 32 P HA -0.194 nan 4.420 nan 0.000 0.216 32 P C 1.970 179.228 177.300 -0.069 0.000 1.150 32 P CA 1.342 64.406 63.100 -0.060 0.000 0.843 32 P CB 0.029 31.691 31.700 -0.062 0.000 0.787 33 L N -0.976 120.204 121.223 -0.072 0.000 2.012 33 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 33 L C 2.483 179.301 176.870 -0.087 0.000 1.073 33 L CA 1.963 56.758 54.840 -0.076 0.000 0.748 33 L CB -1.447 40.575 42.059 -0.063 0.000 0.891 33 L HN -0.016 nan 8.230 nan 0.000 0.431 34 A N -0.262 122.505 122.820 -0.089 0.000 1.883 34 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 34 A C 2.150 179.656 177.584 -0.129 0.000 1.186 34 A CA 1.661 53.623 52.037 -0.125 0.000 0.624 34 A CB -0.456 18.475 19.000 -0.115 0.000 0.822 34 A HN 0.361 nan 8.150 nan 0.000 0.444 35 E N -0.059 120.082 120.200 -0.099 0.000 2.097 35 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 35 E C 1.865 178.415 176.600 -0.083 0.000 1.000 35 E CA 1.391 57.739 56.400 -0.086 0.000 0.804 35 E CB -0.482 29.177 29.700 -0.068 0.000 0.740 35 E HN 0.749 nan 8.360 nan 0.000 0.454 36 I N 0.013 120.534 120.570 -0.083 0.000 2.546 36 I HA -0.175 3.994 4.170 -0.001 0.000 0.255 36 I C 2.184 178.244 176.117 -0.095 0.000 1.163 36 I CA 0.386 61.642 61.300 -0.074 0.000 1.457 36 I CB 0.067 38.029 38.000 -0.064 0.000 1.092 36 I HN -0.081 nan 8.210 nan 0.000 0.434 37 V N -0.847 118.978 119.914 -0.149 0.000 2.500 37 V HA -0.016 4.103 4.120 -0.001 0.000 0.243 37 V C 0.332 176.242 176.094 -0.307 0.000 1.039 37 V CA 1.139 63.290 62.300 -0.248 0.000 1.053 37 V CB -0.134 31.480 31.823 -0.348 0.000 0.695 37 V HN 0.354 nan 8.190 nan 0.000 0.463 38 D N -1.281 118.966 120.400 -0.255 0.000 2.474 38 D HA 0.101 4.741 4.640 -0.001 0.000 0.234 38 D C 1.049 177.283 176.300 -0.110 0.000 1.323 38 D CA 0.647 54.553 54.000 -0.158 0.000 0.915 38 D CB 1.005 41.683 40.800 -0.204 0.000 1.487 38 D HN 0.178 nan 8.370 nan 0.000 0.524 39 S N 1.857 117.512 115.700 -0.075 0.000 2.400 39 S HA -0.177 4.292 4.470 -0.001 0.000 0.232 39 S C 1.313 175.873 174.600 -0.066 0.000 1.025 39 S CA 0.827 58.986 58.200 -0.069 0.000 0.993 39 S CB -0.081 63.090 63.200 -0.050 0.000 0.808 39 S HN 0.495 nan 8.310 nan 0.000 0.478 40 E N 1.775 121.947 120.200 -0.046 0.000 2.347 40 E HA 0.187 4.537 4.350 -0.001 0.000 0.196 40 E C 0.934 177.499 176.600 -0.058 0.000 1.008 40 E CA 0.537 56.913 56.400 -0.039 0.000 0.852 40 E CB -0.212 29.480 29.700 -0.014 0.000 0.783 40 E HN 0.721 nan 8.360 nan 0.000 0.505 41 A N 1.533 124.308 122.820 -0.075 0.000 2.371 41 A HA 0.229 4.549 4.320 -0.001 0.000 0.257 41 A C 0.364 177.850 177.584 -0.164 0.000 1.089 41 A CA -0.315 51.663 52.037 -0.097 0.000 0.794 41 A CB 0.628 19.572 19.000 -0.093 0.000 1.029 41 A HN -0.024 nan 8.150 nan 0.000 0.488 42 S N -0.109 115.474 115.700 -0.195 0.000 2.568 42 S HA 0.333 4.803 4.470 -0.001 0.000 0.282 42 S C -0.082 174.302 174.600 -0.360 0.000 1.338 42 S CA -0.191 57.807 58.200 -0.335 0.000 1.045 42 S CB 0.546 63.561 63.200 -0.309 0.000 0.873 42 S HN 0.577 nan 8.310 nan 0.000 0.516 43 V N 4.189 123.812 119.914 -0.484 0.000 2.483 43 V HA 0.404 4.524 4.120 -0.001 0.000 0.297 43 V C -0.817 175.118 176.094 -0.265 0.000 1.027 43 V CA -0.672 61.438 62.300 -0.316 0.000 0.855 43 V CB 1.490 33.176 31.823 -0.228 0.000 0.995 43 V HN 0.646 nan 8.190 nan 0.000 0.424 44 L N 5.035 126.221 121.223 -0.061 0.000 2.316 44 L HA 0.732 5.072 4.340 -0.001 0.000 0.280 44 L C -0.149 176.819 176.870 0.163 0.000 1.006 44 L CA 0.418 55.350 54.840 0.154 0.000 0.836 44 L CB 1.594 43.781 42.059 0.215 0.000 1.221 44 L HN 0.624 nan 8.230 nan 0.000 0.418 45 S N 4.162 119.987 115.700 0.208 0.000 2.502 45 S HA 0.868 5.338 4.470 -0.001 0.000 0.304 45 S C -1.078 173.685 174.600 0.271 0.000 1.097 45 S CA -0.469 57.849 58.200 0.198 0.000 1.045 45 S CB 1.170 64.451 63.200 0.134 0.000 1.019 45 S HN 0.416 nan 8.310 nan 0.000 0.481 46 V N 5.280 125.362 119.914 0.280 0.000 2.680 46 V HA 0.596 4.716 4.120 -0.001 0.000 0.309 46 V C 0.075 176.355 176.094 0.311 0.000 1.052 46 V CA -1.016 61.445 62.300 0.268 0.000 0.908 46 V CB 1.861 33.801 31.823 0.194 0.000 1.001 46 V HN 0.863 nan 8.190 nan 0.000 0.431 47 R N 2.360 122.960 120.500 0.168 0.000 2.229 47 R HA 0.546 4.886 4.340 -0.001 0.000 0.328 47 R C 0.386 176.641 176.300 -0.075 0.000 1.009 47 R CA -0.212 55.954 56.100 0.111 0.000 0.864 47 R CB 1.170 31.467 30.300 -0.005 0.000 1.085 47 R HN 0.973 nan 8.270 nan 0.000 0.453 48 G N 2.414 110.970 108.800 -0.406 0.000 2.630 48 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.236 48 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.236 48 G C 0.285 175.031 174.900 -0.256 0.000 1.248 48 G CA -0.471 44.212 45.100 -0.695 0.000 0.844 48 G HN 0.743 nan 8.290 nan 0.000 0.588 49 N N -0.739 117.877 118.700 -0.139 0.000 2.280 49 N HA 0.061 4.800 4.740 -0.001 0.000 0.192 49 N C 0.065 175.553 175.510 -0.036 0.000 1.109 49 N CA 0.123 53.139 53.050 -0.056 0.000 0.855 49 N CB 0.769 39.262 38.487 0.009 0.000 0.974 49 N HN 0.177 nan 8.380 nan 0.000 0.482 50 V N 1.389 121.262 119.914 -0.068 0.000 2.628 50 V HA 0.447 4.567 4.120 -0.001 0.000 0.306 50 V C -0.099 175.948 176.094 -0.078 0.000 1.045 50 V CA -0.753 61.519 62.300 -0.047 0.000 0.905 50 V CB 2.749 34.556 31.823 -0.026 0.000 0.997 50 V HN -0.054 nan 8.190 nan 0.000 0.436 51 L N 3.635 124.824 121.223 -0.057 0.000 2.333 51 L HA 0.578 4.918 4.340 -0.001 0.000 0.280 51 L C -0.143 176.697 176.870 -0.051 0.000 1.004 51 L CA -0.261 54.543 54.840 -0.060 0.000 0.820 51 L CB 1.833 43.861 42.059 -0.052 0.000 1.247 51 L HN 0.706 nan 8.230 nan 0.000 0.416 52 E N 4.122 124.288 120.200 -0.056 0.000 2.102 52 E HA 0.108 4.457 4.350 -0.001 0.000 0.263 52 E C -0.224 176.353 176.600 -0.037 0.000 0.894 52 E CA -0.543 55.831 56.400 -0.044 0.000 0.746 52 E CB 0.709 30.378 29.700 -0.051 0.000 1.129 52 E HN 0.613 nan 8.360 nan 0.000 0.416 53 N N 3.799 122.482 118.700 -0.030 0.000 2.688 53 N HA -0.246 4.494 4.740 -0.001 0.000 0.258 53 N C -0.167 175.324 175.510 -0.032 0.000 1.016 53 N CA 1.528 54.562 53.050 -0.026 0.000 0.747 53 N CB -0.973 37.502 38.487 -0.021 0.000 0.895 53 N HN 1.017 nan 8.380 nan 0.000 0.543 57 R N 0.632 121.039 120.500 -0.154 0.000 2.808 57 R HA 0.543 4.883 4.340 -0.001 0.000 0.272 57 R C -0.138 175.934 176.300 -0.379 0.000 0.995 57 R CA -0.768 55.188 56.100 -0.240 0.000 0.917 57 R CB 1.283 31.453 30.300 -0.217 0.000 1.217 57 R HN 0.291 nan 8.270 nan 0.000 0.471 58 F N 0.703 120.515 119.950 -0.231 0.000 2.569 58 F HA 0.156 4.683 4.527 -0.001 0.000 0.295 58 F C 0.450 176.267 175.800 0.028 0.000 1.115 58 F CA 0.452 58.382 58.000 -0.116 0.000 1.450 58 F CB 0.368 39.312 39.000 -0.093 0.000 1.107 58 F HN 0.335 nan 8.300 nan 0.000 0.563 59 F N -2.727 117.248 119.950 0.041 0.000 2.719 59 F HA 0.531 5.058 4.527 -0.001 0.000 0.309 59 F C -0.625 175.150 175.800 -0.042 0.000 1.138 59 F CA -2.144 55.855 58.000 -0.002 0.000 0.943 59 F CB 0.771 39.751 39.000 -0.034 0.000 1.304 59 F HN -0.496 nan 8.300 nan 0.000 0.445 60 R N 1.634 122.255 120.500 0.202 0.000 2.490 60 R HA 0.571 4.910 4.340 -0.001 0.000 0.280 60 R C -0.489 175.925 176.300 0.190 0.000 1.077 60 R CA -0.653 55.511 56.100 0.106 0.000 1.065 60 R CB 1.008 31.372 30.300 0.107 0.000 1.003 60 R HN 0.961 nan 8.270 nan 0.000 0.470 61 R N 1.863 122.429 120.500 0.110 0.000 2.795 61 R HA 0.226 4.565 4.340 -0.001 0.000 0.275 61 R C -0.112 176.268 176.300 0.133 0.000 0.981 61 R CA -0.933 55.293 56.100 0.210 0.000 0.917 61 R CB 0.736 31.175 30.300 0.231 0.000 1.202 61 R HN 0.433 nan 8.270 nan 0.000 0.469 62 L N 0.557 121.865 121.223 0.141 0.000 2.270 62 L HA 0.397 4.737 4.340 -0.001 0.000 0.210 62 L C -0.052 176.858 176.870 0.065 0.000 1.104 62 L CA 1.604 56.494 54.840 0.083 0.000 0.804 62 L CB 0.042 42.143 42.059 0.071 0.000 0.937 62 L HN 0.942 nan 8.230 nan 0.000 0.450 63 A N -1.681 121.190 122.820 0.085 0.000 2.522 63 A HA 0.316 4.636 4.320 -0.001 0.000 0.291 63 A C -0.902 176.731 177.584 0.082 0.000 1.039 63 A CA -0.778 51.294 52.037 0.058 0.000 0.643 63 A CB 0.189 19.209 19.000 0.033 0.000 1.310 63 A HN 0.044 nan 8.150 nan 0.000 0.436 64 E N 0.092 120.323 120.200 0.053 0.000 2.558 64 E HA 0.297 4.647 4.350 -0.001 0.000 0.255 64 E C 1.287 177.913 176.600 0.043 0.000 0.968 64 E CA 1.608 58.044 56.400 0.061 0.000 0.939 64 E CB 0.239 29.947 29.700 0.012 0.000 0.921 64 E HN 1.940 nan 8.360 nan 0.000 0.477 65 G N 3.616 112.458 108.800 0.070 0.000 2.184 65 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.264 65 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.264 65 G C 0.318 175.022 174.900 -0.328 0.000 0.975 65 G CA 0.197 45.203 45.100 -0.157 0.000 0.642 65 G HN 0.552 nan 8.290 nan 0.000 0.536 66 I N 1.615 122.122 120.570 -0.104 0.000 2.460 66 I HA 0.401 4.570 4.170 -0.001 0.000 0.277 66 I C 0.218 176.447 176.117 0.187 0.000 1.057 66 I CA -0.836 60.426 61.300 -0.062 0.000 1.179 66 I CB 0.312 38.316 38.000 0.008 0.000 1.329 66 I HN 0.020 nan 8.210 nan 0.000 0.478 67 F N 2.869 122.887 119.950 0.113 0.000 2.389 67 F HA 0.148 4.675 4.527 -0.000 0.000 0.337 67 F C 1.146 177.015 175.800 0.115 0.000 1.112 67 F CA -0.942 57.164 58.000 0.176 0.000 1.192 67 F CB 0.785 39.896 39.000 0.184 0.000 1.185 67 F HN 0.403 nan 8.300 nan 0.000 0.552 68 D N 3.162 123.771 120.400 0.348 0.000 2.348 68 D HA -0.032 4.608 4.640 -0.001 0.000 0.259 68 D C 0.816 177.214 176.300 0.163 0.000 1.296 68 D CA 0.353 54.475 54.000 0.203 0.000 0.931 68 D CB 0.468 41.370 40.800 0.171 0.000 1.067 68 D HN 0.562 nan 8.370 nan 0.000 0.503 69 E N 2.501 122.777 120.200 0.128 0.000 2.204 69 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 69 E C 1.184 177.822 176.600 0.062 0.000 0.989 69 E CA 0.682 57.135 56.400 0.088 0.000 0.824 69 E CB 0.357 30.109 29.700 0.087 0.000 0.756 69 E HN 0.654 nan 8.360 nan 0.000 0.477 70 E N 0.776 121.016 120.200 0.067 0.000 2.107 70 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 70 E C 1.642 178.292 176.600 0.085 0.000 0.982 70 E CA 1.052 57.492 56.400 0.065 0.000 0.809 70 E CB 0.037 29.762 29.700 0.043 0.000 0.756 70 E HN 0.120 nan 8.360 nan 0.000 0.459 71 D N 0.343 120.794 120.400 0.085 0.000 2.149 71 D HA -0.127 4.513 4.640 -0.001 0.000 0.201 71 D C 1.903 178.285 176.300 0.137 0.000 0.972 71 D CA 0.338 54.420 54.000 0.136 0.000 0.835 71 D CB 0.067 40.950 40.800 0.139 0.000 0.966 71 D HN 0.016 nan 8.370 nan 0.000 0.476 72 L N 0.508 121.716 121.223 -0.025 0.000 1.990 72 L HA -0.128 4.211 4.340 -0.001 0.000 0.213 72 L C 2.225 178.969 176.870 -0.209 0.000 1.072 72 L CA 1.654 56.302 54.840 -0.320 0.000 0.755 72 L CB -0.705 41.041 42.059 -0.523 0.000 0.889 72 L HN 0.228 nan 8.230 nan 0.000 0.432 73 I N -1.552 118.946 120.570 -0.120 0.000 2.315 73 I HA -0.305 3.865 4.170 -0.001 0.000 0.248 73 I C 2.298 178.412 176.117 -0.005 0.000 1.117 73 I CA 1.349 62.553 61.300 -0.159 0.000 1.404 73 I CB -0.135 37.840 38.000 -0.040 0.000 1.071 73 I HN 0.426 nan 8.210 nan 0.000 0.419 74 F N 1.457 121.386 119.950 -0.035 0.000 2.171 74 F HA -0.197 4.330 4.527 -0.001 0.000 0.300 74 F C 2.335 178.143 175.800 0.014 0.000 1.090 74 F CA 1.368 59.373 58.000 0.008 0.000 1.293 74 F CB -0.179 38.833 39.000 0.020 0.000 1.013 74 F HN -0.077 nan 8.300 nan 0.000 0.486 75 R N -0.163 120.391 120.500 0.090 0.000 2.161 75 R HA 0.023 4.363 4.340 -0.001 0.000 0.213 75 R C 2.072 178.342 176.300 -0.049 0.000 1.055 75 R CA 1.379 57.493 56.100 0.024 0.000 0.996 75 R CB -1.457 28.970 30.300 0.212 0.000 0.901 75 R HN 0.273 nan 8.270 nan 0.000 0.456 76 T N 1.303 115.814 114.554 -0.071 0.000 2.777 76 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 76 T C 1.813 176.510 174.700 -0.006 0.000 1.040 76 T CA 1.076 63.153 62.100 -0.039 0.000 1.141 76 T CB 0.063 68.855 68.868 -0.126 0.000 0.868 76 T HN 0.221 nan 8.240 nan 0.000 0.444 77 K N 0.965 121.345 120.400 -0.034 0.000 2.032 77 K HA -0.172 4.148 4.320 -0.001 0.000 0.209 77 K C 2.394 178.830 176.600 -0.273 0.000 1.048 77 K CA 1.612 57.779 56.287 -0.200 0.000 0.927 77 K CB -0.121 32.316 32.500 -0.106 0.000 0.712 77 K HN 0.402 nan 8.250 nan 0.000 0.441 78 E N 0.429 120.437 120.200 -0.320 0.000 2.085 78 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 78 E C 2.031 178.577 176.600 -0.088 0.000 0.994 78 E CA 1.168 57.399 56.400 -0.282 0.000 0.801 78 E CB -0.066 29.400 29.700 -0.389 0.000 0.743 78 E HN 0.217 nan 8.360 nan 0.000 0.453 79 L N 1.277 122.472 121.223 -0.047 0.000 2.141 79 L HA -0.102 4.238 4.340 -0.001 0.000 0.209 79 L C 1.894 178.822 176.870 0.097 0.000 1.094 79 L CA 1.851 56.730 54.840 0.065 0.000 0.763 79 L CB -0.610 41.476 42.059 0.045 0.000 0.908 79 L HN 0.124 nan 8.230 nan 0.000 0.437 80 N N -0.064 118.604 118.700 -0.053 0.000 2.171 80 N HA -0.180 4.559 4.740 -0.001 0.000 0.184 80 N C 1.704 177.150 175.510 -0.106 0.000 1.021 80 N CA 1.561 54.536 53.050 -0.126 0.000 0.854 80 N CB -0.067 38.158 38.487 -0.436 0.000 0.994 80 N HN 0.483 nan 8.380 nan 0.000 0.426 81 E N -1.337 118.791 120.200 -0.120 0.000 2.409 81 E HA -0.135 4.215 4.350 -0.001 0.000 0.198 81 E C 1.071 177.689 176.600 0.031 0.000 1.024 81 E CA 0.410 56.769 56.400 -0.069 0.000 0.861 81 E CB -0.123 29.527 29.700 -0.084 0.000 0.788 81 E HN 0.494 nan 8.360 nan 0.000 0.521 82 F N 0.590 120.515 119.950 -0.041 0.000 2.262 82 F HA 0.057 4.583 4.527 -0.001 0.000 0.292 82 F C 1.677 177.514 175.800 0.060 0.000 1.081 82 F CA 0.526 58.542 58.000 0.028 0.000 1.355 82 F CB 0.019 39.035 39.000 0.026 0.000 1.069 82 F HN -0.135 nan 8.300 nan 0.000 0.506 83 L N 0.442 121.627 121.223 -0.062 0.000 2.127 83 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 83 L C 1.973 178.727 176.870 -0.195 0.000 1.089 83 L CA 1.266 56.037 54.840 -0.115 0.000 0.757 83 L CB -0.931 41.169 42.059 0.069 0.000 0.899 83 L HN 0.138 nan 8.230 nan 0.000 0.434 84 D N 0.132 120.437 120.400 -0.158 0.000 2.087 84 D HA -0.178 4.461 4.640 -0.001 0.000 0.192 84 D C 2.193 178.339 176.300 -0.258 0.000 0.993 84 D CA 1.240 55.137 54.000 -0.172 0.000 0.828 84 D CB -0.117 40.614 40.800 -0.115 0.000 0.968 84 D HN 0.287 nan 8.370 nan 0.000 0.448 85 E N 0.287 120.343 120.200 -0.241 0.000 2.204 85 E HA -0.044 4.306 4.350 -0.001 0.000 0.194 85 E C 1.927 178.187 176.600 -0.568 0.000 0.989 85 E CA 0.650 56.890 56.400 -0.266 0.000 0.824 85 E CB -0.101 29.620 29.700 0.035 0.000 0.756 85 E HN 0.227 nan 8.360 nan 0.000 0.477 86 A N 1.220 123.676 122.820 -0.607 0.000 2.016 86 A HA 0.163 4.483 4.320 -0.001 0.000 0.217 86 A C 2.346 179.540 177.584 -0.649 0.000 1.162 86 A CA 1.173 52.864 52.037 -0.577 0.000 0.662 86 A CB -0.172 18.538 19.000 -0.484 0.000 0.812 86 A HN 0.234 nan 8.150 nan 0.000 0.450 87 A N 0.081 122.413 122.820 -0.814 0.000 1.897 87 A HA -0.070 4.249 4.320 -0.001 0.000 0.215 87 A C 2.091 179.176 177.584 -0.831 0.000 1.181 87 A CA 1.669 52.929 52.037 -1.296 0.000 0.620 87 A CB -0.315 18.213 19.000 -0.786 0.000 0.821 87 A HN 0.485 nan 8.150 nan 0.000 0.443 88 K N -0.616 119.438 120.400 -0.578 0.000 1.973 88 K HA -0.180 4.139 4.320 -0.001 0.000 0.212 88 K C 2.175 178.471 176.600 -0.508 0.000 1.047 88 K CA 1.623 57.642 56.287 -0.448 0.000 0.937 88 K CB -0.192 32.096 32.500 -0.353 0.000 0.721 88 K HN 0.450 nan 8.250 nan 0.000 0.440 89 E N 0.292 120.070 120.200 -0.704 0.000 2.130 89 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 89 E C 0.936 177.047 176.600 -0.814 0.000 0.998 89 E CA 1.663 57.536 56.400 -0.878 0.000 0.806 89 E CB -0.103 28.649 29.700 -1.579 0.000 0.738 89 E HN 0.422 nan 8.360 nan 0.000 0.459 90 Y N -0.152 119.811 120.300 -0.562 0.000 2.524 90 Y HA 0.320 4.869 4.550 -0.001 0.000 0.266 90 Y C -0.139 175.617 175.900 -0.240 0.000 1.180 90 Y CA -0.270 57.554 58.100 -0.459 0.000 1.244 90 Y CB 0.282 38.227 38.460 -0.857 0.000 1.125 90 Y HN -0.174 nan 8.280 nan 0.000 0.524 91 K N 1.015 121.285 120.400 -0.216 0.000 3.311 91 K HA -0.242 4.077 4.320 -0.001 0.000 0.270 91 K C -0.766 175.840 176.600 0.010 0.000 0.927 91 K CA 0.646 56.853 56.287 -0.135 0.000 0.706 91 K CB -1.951 30.514 32.500 -0.059 0.000 1.418 91 K HN 0.476 nan 8.250 nan 0.000 0.459 92 F N -1.837 118.109 119.950 -0.007 0.000 2.613 92 F HA 0.548 5.074 4.527 -0.001 0.000 0.342 92 F C 0.192 175.993 175.800 0.002 0.000 1.066 92 F CA -2.075 55.944 58.000 0.032 0.000 1.002 92 F CB 0.802 39.860 39.000 0.097 0.000 1.319 92 F HN -0.120 nan 8.300 nan 0.000 0.495 93 D N 1.491 122.098 120.400 0.346 0.000 2.346 93 D HA 0.104 4.744 4.640 -0.001 0.000 0.260 93 D C 1.295 177.731 176.300 0.227 0.000 1.252 93 D CA 0.016 54.125 54.000 0.182 0.000 0.895 93 D CB 0.693 41.579 40.800 0.144 0.000 1.097 93 D HN 0.537 nan 8.370 nan 0.000 0.489 94 R N 3.370 123.897 120.500 0.045 0.000 2.139 94 R HA -0.089 4.251 4.340 -0.001 0.000 0.243 94 R C 0.460 176.823 176.300 0.104 0.000 1.145 94 R CA 0.932 57.056 56.100 0.041 0.000 0.976 94 R CB -0.235 30.032 30.300 -0.054 0.000 0.866 94 R HN 0.514 nan 8.270 nan 0.000 0.449 95 N N 0.713 119.465 118.700 0.087 0.000 2.276 95 N HA -0.038 4.701 4.740 -0.001 0.000 0.212 95 N C -0.472 175.091 175.510 0.089 0.000 1.127 95 N CA 0.127 53.224 53.050 0.079 0.000 0.834 95 N CB 0.085 38.606 38.487 0.057 0.000 1.014 95 N HN 0.084 nan 8.380 nan 0.000 0.491 96 N N 0.840 119.604 118.700 0.107 0.000 2.733 96 N HA 0.301 5.041 4.740 -0.001 0.000 0.271 96 N C -1.596 173.939 175.510 0.042 0.000 1.720 96 N CA -0.125 52.968 53.050 0.072 0.000 0.803 96 N CB 0.239 38.767 38.487 0.068 0.000 1.208 96 N HN -0.036 nan 8.380 nan 0.000 0.498 97 I N 0.645 121.239 120.570 0.040 0.000 2.509 97 I HA 0.497 4.666 4.170 -0.001 0.000 0.293 97 I C -0.620 175.482 176.117 -0.025 0.000 1.020 97 I CA -1.179 60.123 61.300 0.004 0.000 1.088 97 I CB 2.231 40.277 38.000 0.076 0.000 1.267 97 I HN -0.146 nan 8.210 nan 0.000 0.430 98 V N 4.592 124.462 119.914 -0.072 0.000 2.588 98 V HA 0.660 4.780 4.120 -0.001 0.000 0.304 98 V C -0.019 176.074 176.094 -0.002 0.000 1.042 98 V CA -0.577 61.686 62.300 -0.061 0.000 0.877 98 V CB 1.878 33.576 31.823 -0.208 0.000 0.996 98 V HN 0.831 nan 8.190 nan 0.000 0.425 99 A N 6.033 128.884 122.820 0.052 0.000 2.292 99 A HA 0.858 5.178 4.320 -0.001 0.000 0.319 99 A C -0.615 177.008 177.584 0.066 0.000 1.206 99 A CA -0.427 51.638 52.037 0.046 0.000 0.835 99 A CB 0.412 19.436 19.000 0.040 0.000 1.164 99 A HN 0.772 nan 8.150 nan 0.000 0.505 100 I N 2.855 123.459 120.570 0.057 0.000 2.354 100 I HA 0.497 4.666 4.170 -0.001 0.000 0.286 100 I C 0.686 176.872 176.117 0.116 0.000 1.007 100 I CA -0.174 61.187 61.300 0.102 0.000 1.167 100 I CB 1.767 39.825 38.000 0.097 0.000 1.320 100 I HN 0.706 nan 8.210 nan 0.000 0.458 101 G N 4.752 113.635 108.800 0.138 0.000 2.481 101 G HA2 0.551 4.511 3.960 -0.001 0.000 0.315 101 G HA3 0.551 4.511 3.960 -0.001 0.000 0.315 101 G C -2.116 172.949 174.900 0.274 0.000 1.231 101 G CA -0.416 44.757 45.100 0.123 0.000 0.968 101 G HN 0.396 nan 8.290 nan 0.000 0.482 102 Y N 1.595 121.959 120.300 0.106 0.000 2.376 102 Y HA 0.543 5.093 4.550 -0.001 0.000 0.340 102 Y C 0.933 176.895 175.900 0.104 0.000 0.965 102 Y CA 0.104 58.280 58.100 0.126 0.000 1.078 102 Y CB 1.909 40.412 38.460 0.071 0.000 1.193 102 Y HN 1.002 nan 8.280 nan 0.000 0.452 103 S N 3.009 118.377 115.700 -0.554 0.000 4.137 103 S HA -0.427 4.042 4.470 -0.001 0.000 0.550 103 S C 1.799 176.314 174.600 -0.141 0.000 1.887 103 S CA 2.100 60.053 58.200 -0.411 0.000 4.230 103 S CB -1.531 61.283 63.200 -0.643 0.000 0.378 103 S HN 1.072 nan 8.310 nan 0.000 0.490 104 N N 1.584 120.210 118.700 -0.123 0.000 2.137 104 N HA -0.132 4.607 4.740 -0.001 0.000 0.190 104 N C 1.814 177.291 175.510 -0.054 0.000 1.017 104 N CA 2.019 55.005 53.050 -0.107 0.000 0.859 104 N CB -1.020 37.372 38.487 -0.159 0.000 1.002 104 N HN 0.630 nan 8.380 nan 0.000 0.428 105 G N 0.293 109.074 108.800 -0.032 0.000 2.422 105 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.218 105 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.218 105 G C 1.668 176.454 174.900 -0.190 0.000 1.146 105 G CA 0.958 45.932 45.100 -0.211 0.000 0.769 105 G HN 0.503 nan 8.290 nan 0.000 0.547 106 A N 1.295 124.079 122.820 -0.061 0.000 1.972 106 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 106 A C 2.262 179.821 177.584 -0.041 0.000 1.169 106 A CA 1.871 53.891 52.037 -0.028 0.000 0.635 106 A CB -0.364 18.648 19.000 0.020 0.000 0.810 106 A HN 0.357 nan 8.150 nan 0.000 0.446 107 N N -0.140 118.553 118.700 -0.013 0.000 2.142 107 N HA -0.085 4.655 4.740 -0.001 0.000 0.186 107 N C 1.613 177.122 175.510 -0.002 0.000 1.023 107 N CA 1.387 54.457 53.050 0.033 0.000 0.852 107 N CB -0.443 38.131 38.487 0.145 0.000 0.998 107 N HN 0.609 nan 8.380 nan 0.000 0.424 108 I N 0.658 121.233 120.570 0.009 0.000 2.439 108 I HA -0.143 4.026 4.170 -0.001 0.000 0.251 108 I C 1.934 177.996 176.117 -0.091 0.000 1.139 108 I CA 0.532 61.804 61.300 -0.047 0.000 1.438 108 I CB 0.003 37.959 38.000 -0.072 0.000 1.085 108 I HN 0.040 nan 8.210 nan 0.000 0.427 109 A N 0.686 123.440 122.820 -0.111 0.000 1.902 109 A HA -0.156 4.164 4.320 -0.001 0.000 0.217 109 A C 2.459 180.039 177.584 -0.006 0.000 1.181 109 A CA 1.661 53.666 52.037 -0.052 0.000 0.623 109 A CB -0.993 17.977 19.000 -0.049 0.000 0.818 109 A HN 0.515 nan 8.150 nan 0.000 0.443 110 A N -0.984 121.807 122.820 -0.049 0.000 1.972 110 A HA -0.066 4.254 4.320 -0.001 0.000 0.219 110 A C 2.424 179.913 177.584 -0.159 0.000 1.169 110 A CA 2.008 53.992 52.037 -0.088 0.000 0.635 110 A CB -0.810 18.077 19.000 -0.188 0.000 0.810 110 A HN 0.527 nan 8.150 nan 0.000 0.446 111 S N -0.576 115.044 115.700 -0.134 0.000 2.382 111 S HA -0.081 4.389 4.470 -0.001 0.000 0.228 111 S C 1.907 176.645 174.600 0.229 0.000 1.027 111 S CA 1.285 59.474 58.200 -0.017 0.000 0.991 111 S CB -0.455 62.688 63.200 -0.096 0.000 0.823 111 S HN 0.519 nan 8.310 nan 0.000 0.469 112 L N 1.031 122.351 121.223 0.161 0.000 1.994 112 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 112 L C 2.438 179.470 176.870 0.270 0.000 1.071 112 L CA 1.285 56.274 54.840 0.249 0.000 0.745 112 L CB -0.593 41.571 42.059 0.175 0.000 0.892 112 L HN 0.349 nan 8.230 nan 0.000 0.431 113 L N -1.393 119.975 121.223 0.241 0.000 2.051 113 L HA -0.294 4.045 4.340 -0.001 0.000 0.214 113 L C 2.590 179.643 176.870 0.305 0.000 1.076 113 L CA 1.496 56.497 54.840 0.268 0.000 0.758 113 L CB -0.608 41.628 42.059 0.295 0.000 0.890 113 L HN 0.167 nan 8.230 nan 0.000 0.433 114 F N -0.582 119.375 119.950 0.012 0.000 2.128 114 F HA -0.148 4.379 4.527 -0.001 0.000 0.295 114 F C 2.548 178.197 175.800 -0.252 0.000 1.100 114 F CA 1.442 59.369 58.000 -0.122 0.000 1.260 114 F CB -0.777 38.118 39.000 -0.175 0.000 1.009 114 F HN 0.095 nan 8.300 nan 0.000 0.476 115 H N -3.502 115.558 119.070 -0.016 0.000 2.451 115 H HA 0.100 4.656 4.556 -0.000 0.000 0.294 115 H C -0.287 174.646 175.328 -0.658 0.000 1.028 115 H CA 0.968 56.760 56.048 -0.427 0.000 1.349 115 H CB -0.057 29.300 29.762 -0.674 0.000 1.444 115 H HN 0.073 nan 8.280 nan 0.000 0.538 116 Y N 0.776 121.194 120.300 0.196 0.000 2.805 116 Y HA 0.123 4.673 4.550 -0.000 0.000 0.339 116 Y C 1.096 177.053 175.900 0.094 0.000 1.012 116 Y CA -0.628 57.545 58.100 0.121 0.000 1.262 116 Y CB 0.850 39.371 38.460 0.101 0.000 1.100 116 Y HN 0.150 nan 8.280 nan 0.000 0.559 117 E N 1.973 122.266 120.200 0.154 0.000 2.335 117 E HA -0.394 3.956 4.350 -0.001 0.000 0.236 117 E C 0.656 177.331 176.600 0.124 0.000 1.103 117 E CA 2.433 58.898 56.400 0.109 0.000 1.010 117 E CB 0.057 29.805 29.700 0.080 0.000 0.859 117 E HN 0.622 nan 8.360 nan 0.000 0.473 118 N N -1.476 117.307 118.700 0.139 0.000 2.235 118 N HA 0.195 4.934 4.740 -0.001 0.000 0.231 118 N C 0.497 176.078 175.510 0.118 0.000 1.177 118 N CA 0.605 53.724 53.050 0.114 0.000 0.874 118 N CB 1.062 39.601 38.487 0.086 0.000 1.097 118 N HN 0.226 nan 8.380 nan 0.000 0.518 119 A N 0.508 123.418 122.820 0.149 0.000 1.902 119 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 119 A C 0.874 178.530 177.584 0.121 0.000 1.181 119 A CA 1.043 53.157 52.037 0.129 0.000 0.623 119 A CB -0.041 19.056 19.000 0.162 0.000 0.818 119 A HN 0.216 nan 8.150 nan 0.000 0.443 120 L N -1.744 119.558 121.223 0.131 0.000 2.365 120 L HA 0.331 4.670 4.340 -0.001 0.000 0.273 120 L C 1.041 177.989 176.870 0.131 0.000 1.000 120 L CA -0.605 54.308 54.840 0.122 0.000 0.819 120 L CB 1.903 44.038 42.059 0.126 0.000 1.284 120 L HN 0.207 nan 8.230 nan 0.000 0.418 121 K N 1.400 121.871 120.400 0.118 0.000 2.057 121 K HA 0.084 4.404 4.320 -0.001 0.000 0.206 121 K C 0.596 177.343 176.600 0.246 0.000 1.050 121 K CA 1.122 57.500 56.287 0.153 0.000 0.935 121 K CB 0.304 32.873 32.500 0.115 0.000 0.715 121 K HN 0.886 nan 8.250 nan 0.000 0.439 122 G N -1.250 107.686 108.800 0.228 0.000 2.663 122 G HA2 0.640 4.600 3.960 -0.001 0.000 0.299 122 G HA3 0.640 4.600 3.960 -0.001 0.000 0.299 122 G C -1.923 173.159 174.900 0.303 0.000 1.372 122 G CA -0.319 45.019 45.100 0.397 0.000 0.781 122 G HN 0.232 nan 8.290 nan 0.000 0.491 123 A N -0.947 122.115 122.820 0.404 0.000 2.555 123 A HA 0.651 4.971 4.320 -0.001 0.000 0.297 123 A C -1.388 176.308 177.584 0.187 0.000 1.060 123 A CA -0.405 51.778 52.037 0.243 0.000 0.710 123 A CB 1.628 20.717 19.000 0.149 0.000 1.282 123 A HN 1.449 nan 8.150 nan 0.000 0.399 124 V N 3.034 123.022 119.914 0.123 0.000 2.370 124 V HA 0.429 4.548 4.120 -0.001 0.000 0.279 124 V C -0.324 175.735 176.094 -0.057 0.000 1.029 124 V CA -0.149 62.146 62.300 -0.008 0.000 0.870 124 V CB 1.025 32.861 31.823 0.022 0.000 0.984 124 V HN 0.671 nan 8.190 nan 0.000 0.451 125 L N 5.445 126.579 121.223 -0.148 0.000 2.324 125 L HA 0.479 4.818 4.340 -0.001 0.000 0.274 125 L C -0.219 176.551 176.870 -0.167 0.000 1.012 125 L CA -0.498 54.273 54.840 -0.114 0.000 0.859 125 L CB 0.640 42.633 42.059 -0.110 0.000 1.224 125 L HN 0.607 nan 8.230 nan 0.000 0.429 126 H N 4.734 123.875 119.070 0.118 0.000 2.911 126 H HA 0.183 4.738 4.556 -0.001 0.000 0.273 126 H C -0.053 175.435 175.328 0.267 0.000 1.157 126 H CA -0.150 56.032 56.048 0.224 0.000 1.402 126 H CB 0.240 30.236 29.762 0.391 0.000 1.463 126 H HN 0.561 nan 8.280 nan 0.000 0.475 127 H N 0.288 119.398 119.070 0.067 0.000 2.889 127 H HA -0.107 4.449 4.556 -0.000 0.000 0.324 127 H C -2.423 172.902 175.328 -0.006 0.000 1.274 127 H CA -0.177 55.871 56.048 0.001 0.000 1.176 127 H CB -1.115 28.592 29.762 -0.092 0.000 1.479 127 H HN 0.531 nan 8.280 nan 0.000 0.438 131 P HA -0.091 nan 4.420 nan 0.000 0.214 131 P C 0.189 177.522 177.300 0.054 0.000 1.163 131 P CA 1.146 64.213 63.100 -0.055 0.000 0.883 131 P CB 0.283 31.737 31.700 -0.410 0.000 0.788 132 R N -2.298 118.202 120.500 -0.001 0.000 2.680 132 R HA 0.615 4.955 4.340 -0.001 0.000 0.269 132 R C -0.850 175.529 176.300 0.132 0.000 1.026 132 R CA -0.986 55.163 56.100 0.081 0.000 0.889 132 R CB 1.603 31.971 30.300 0.112 0.000 1.241 132 R HN -0.226 nan 8.270 nan 0.000 0.463 133 R N 0.385 120.933 120.500 0.080 0.000 2.674 133 R HA 0.660 5.000 4.340 -0.001 0.000 0.266 133 R C -0.084 176.247 176.300 0.050 0.000 1.016 133 R CA 0.317 56.462 56.100 0.075 0.000 1.062 133 R CB 1.697 32.019 30.300 0.037 0.000 1.142 133 R HN 1.001 nan 8.270 nan 0.000 0.517 137 L N 2.646 123.726 121.223 -0.238 0.000 2.418 137 L HA 0.866 5.206 4.340 -0.001 0.000 0.265 137 L C 0.772 177.539 176.870 -0.172 0.000 1.143 137 L CA -0.541 54.129 54.840 -0.284 0.000 0.809 137 L CB 1.036 42.843 42.059 -0.420 0.000 1.124 137 L HN 0.876 nan 8.230 nan 0.000 0.456 138 A N 2.099 124.836 122.820 -0.137 0.000 2.267 138 A HA 0.148 4.467 4.320 -0.001 0.000 0.271 138 A C 0.082 177.625 177.584 -0.068 0.000 1.131 138 A CA -0.370 51.620 52.037 -0.078 0.000 0.818 138 A CB 0.048 19.023 19.000 -0.043 0.000 1.118 138 A HN 0.747 nan 8.150 nan 0.000 0.501 139 N N -0.389 118.288 118.700 -0.038 0.000 2.470 139 N HA 0.232 4.971 4.740 -0.001 0.000 0.268 139 N C -0.128 175.378 175.510 -0.007 0.000 1.136 139 N CA 0.146 53.180 53.050 -0.026 0.000 0.961 139 N CB 0.163 38.641 38.487 -0.015 0.000 1.067 139 N HN 0.464 nan 8.380 nan 0.000 0.468 140 L N 2.916 124.136 121.223 -0.005 0.000 2.848 140 L HA 0.283 4.623 4.340 -0.001 0.000 0.240 140 L C 1.811 178.700 176.870 0.032 0.000 1.232 140 L CA -0.317 54.537 54.840 0.023 0.000 1.031 140 L CB -0.497 41.578 42.059 0.027 0.000 1.338 140 L HN 0.593 nan 8.230 nan 0.000 0.509 141 A N 1.335 124.167 122.820 0.020 0.000 2.018 141 A HA -0.314 4.006 4.320 -0.001 0.000 0.250 141 A C 1.813 179.414 177.584 0.028 0.000 2.130 141 A CA 2.351 54.400 52.037 0.019 0.000 0.912 141 A CB -1.345 17.663 19.000 0.015 0.000 0.799 141 A HN 0.510 nan 8.150 nan 0.000 0.504 142 G N -0.458 108.363 108.800 0.034 0.000 3.639 142 G HA2 0.438 4.398 3.960 -0.001 0.000 0.279 142 G HA3 0.438 4.398 3.960 -0.001 0.000 0.279 142 G C 0.051 174.987 174.900 0.060 0.000 1.312 142 G CA -0.107 45.013 45.100 0.033 0.000 1.355 142 G HN 0.519 nan 8.290 nan 0.000 0.595 143 K N 0.644 121.092 120.400 0.080 0.000 2.376 143 K HA 0.471 4.791 4.320 -0.001 0.000 0.257 143 K C -0.746 175.954 176.600 0.167 0.000 0.939 143 K CA -0.458 55.912 56.287 0.138 0.000 0.809 143 K CB 2.108 34.692 32.500 0.140 0.000 1.121 143 K HN 0.145 nan 8.250 nan 0.000 0.425 144 S N 1.399 117.250 115.700 0.251 0.000 2.472 144 S HA 0.539 5.009 4.470 -0.001 0.000 0.303 144 S C -0.455 174.495 174.600 0.583 0.000 1.099 144 S CA -0.905 57.509 58.200 0.358 0.000 1.077 144 S CB 1.705 65.038 63.200 0.222 0.000 1.031 144 S HN 0.247 nan 8.310 nan 0.000 0.487 145 V N 3.273 123.441 119.914 0.423 0.000 2.588 145 V HA 0.506 4.625 4.120 -0.001 0.000 0.304 145 V C -1.136 174.857 176.094 -0.168 0.000 1.042 145 V CA -0.740 61.669 62.300 0.182 0.000 0.877 145 V CB 1.496 33.373 31.823 0.090 0.000 0.996 145 V HN 0.883 nan 8.190 nan 0.000 0.425 146 F N 5.756 125.245 119.950 -0.768 0.000 2.427 146 F HA 0.733 5.260 4.527 -0.000 0.000 0.346 146 F C -0.376 175.071 175.800 -0.589 0.000 1.120 146 F CA -0.629 56.742 58.000 -1.049 0.000 1.033 146 F CB 1.085 39.013 39.000 -1.787 0.000 1.126 146 F HN 0.337 nan 8.300 nan 0.000 0.462 147 I N 6.106 126.060 120.570 -1.027 0.000 2.410 147 I HA 0.473 4.642 4.170 -0.001 0.000 0.286 147 I C -0.663 174.895 176.117 -0.932 0.000 1.009 147 I CA -0.830 60.022 61.300 -0.746 0.000 1.111 147 I CB 1.640 39.321 38.000 -0.531 0.000 1.262 147 I HN 0.726 nan 8.210 nan 0.000 0.443 148 A N 5.510 127.933 122.820 -0.662 0.000 2.260 148 A HA 0.898 5.218 4.320 -0.001 0.000 0.314 148 A C -0.253 176.938 177.584 -0.656 0.000 1.257 148 A CA -0.296 51.441 52.037 -0.501 0.000 0.871 148 A CB 0.891 19.862 19.000 -0.048 0.000 1.166 148 A HN 0.789 nan 8.150 nan 0.000 0.522 149 A N 1.858 124.212 122.820 -0.777 0.000 2.430 149 A HA 0.922 5.241 4.320 -0.001 0.000 0.300 149 A C 0.220 177.587 177.584 -0.362 0.000 1.124 149 A CA -0.164 51.414 52.037 -0.765 0.000 0.766 149 A CB 1.436 19.937 19.000 -0.832 0.000 1.328 149 A HN 1.672 nan 8.150 nan 0.000 0.424 150 G N -1.018 107.782 108.800 -0.000 0.000 2.417 150 G HA2 0.486 4.446 3.960 -0.001 0.000 0.334 150 G HA3 0.486 4.446 3.960 -0.001 0.000 0.334 150 G C 0.322 175.453 174.900 0.384 0.000 1.150 150 G CA 0.301 45.586 45.100 0.308 0.000 0.923 150 G HN 0.591 nan 8.290 nan 0.000 0.485 151 T N 0.578 115.310 114.554 0.298 0.000 2.894 151 T HA -0.005 4.345 4.350 -0.001 0.000 0.258 151 T C 1.059 175.834 174.700 0.125 0.000 1.043 151 T CA 0.593 62.795 62.100 0.170 0.000 1.141 151 T CB 0.025 68.923 68.868 0.049 0.000 0.873 151 T HN 0.422 nan 8.240 nan 0.000 0.449 152 N N 2.562 121.341 118.700 0.131 0.000 3.170 152 N HA 0.158 4.898 4.740 -0.001 0.000 0.305 152 N C -1.356 174.227 175.510 0.121 0.000 1.499 152 N CA 0.000 53.109 53.050 0.098 0.000 1.110 152 N CB 0.658 39.189 38.487 0.073 0.000 1.390 152 N HN 0.266 nan 8.380 nan 0.000 0.508 153 D N 1.425 121.913 120.400 0.146 0.000 2.414 153 D HA 0.221 4.860 4.640 -0.001 0.000 0.232 153 D C -1.527 174.841 176.300 0.115 0.000 1.070 153 D CA -1.844 52.262 54.000 0.177 0.000 0.839 153 D CB 2.015 42.977 40.800 0.269 0.000 1.079 153 D HN 0.111 nan 8.370 nan 0.000 0.521 154 P HA 0.074 nan 4.420 nan 0.000 0.242 154 P C 1.155 178.454 177.300 -0.001 0.000 1.197 154 P CA 0.358 63.478 63.100 0.032 0.000 0.765 154 P CB 0.771 32.483 31.700 0.019 0.000 0.936 155 I N -0.747 119.813 120.570 -0.016 0.000 3.136 155 I HA 0.044 4.214 4.170 -0.001 0.000 0.262 155 I C 0.725 176.844 176.117 0.004 0.000 1.132 155 I CA 0.417 61.664 61.300 -0.088 0.000 1.450 155 I CB 0.131 37.906 38.000 -0.376 0.000 1.315 155 I HN -0.058 nan 8.210 nan 0.000 0.460 156 C N 1.329 120.687 119.300 0.097 0.000 2.322 156 C HA 0.665 5.125 4.460 -0.001 0.000 0.324 156 C C 0.748 175.815 174.990 0.129 0.000 1.284 156 C CA -1.432 57.660 59.018 0.123 0.000 1.606 156 C CB 0.104 27.948 27.740 0.174 0.000 2.251 156 C HN 0.433 nan 8.230 nan 0.000 0.502 157 S N 1.928 117.685 115.700 0.095 0.000 2.580 157 S HA 0.245 4.715 4.470 -0.001 0.000 0.274 157 S C 1.150 175.833 174.600 0.138 0.000 1.329 157 S CA 0.297 58.554 58.200 0.096 0.000 1.036 157 S CB 1.108 64.344 63.200 0.060 0.000 0.919 157 S HN 1.424 nan 8.310 nan 0.000 0.515 158 S N 2.792 118.593 115.700 0.170 0.000 2.423 158 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 158 S C 1.938 176.682 174.600 0.241 0.000 1.014 158 S CA 0.664 59.043 58.200 0.299 0.000 0.965 158 S CB -1.012 62.322 63.200 0.222 0.000 0.785 158 S HN 1.136 nan 8.310 nan 0.000 0.495 159 A N 1.404 124.298 122.820 0.123 0.000 1.969 159 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 159 A C 2.132 179.767 177.584 0.085 0.000 1.169 159 A CA 1.510 53.600 52.037 0.089 0.000 0.635 159 A CB -0.750 18.279 19.000 0.048 0.000 0.810 159 A HN 0.733 nan 8.150 nan 0.000 0.445 160 E N -0.313 119.935 120.200 0.079 0.000 2.216 160 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 160 E C 1.869 178.503 176.600 0.056 0.000 0.988 160 E CA 0.912 57.347 56.400 0.059 0.000 0.834 160 E CB -0.001 29.726 29.700 0.045 0.000 0.772 160 E HN 0.536 nan 8.360 nan 0.000 0.479 161 S N 0.418 116.161 115.700 0.072 0.000 2.402 161 S HA -0.128 4.342 4.470 -0.001 0.000 0.229 161 S C 1.699 176.304 174.600 0.008 0.000 1.021 161 S CA 1.028 59.229 58.200 0.001 0.000 0.974 161 S CB -0.068 63.088 63.200 -0.073 0.000 0.800 161 S HN 0.287 nan 8.310 nan 0.000 0.484 162 E N 0.880 121.138 120.200 0.097 0.000 2.170 162 E HA -0.028 4.322 4.350 -0.001 0.000 0.191 162 E C 2.016 178.650 176.600 0.057 0.000 0.981 162 E CA 0.361 56.817 56.400 0.094 0.000 0.830 162 E CB 0.048 29.836 29.700 0.147 0.000 0.775 162 E HN 0.507 nan 8.360 nan 0.000 0.470 163 E N 0.145 120.379 120.200 0.057 0.000 2.118 163 E HA -0.226 4.124 4.350 -0.001 0.000 0.195 163 E C 1.982 178.619 176.600 0.061 0.000 0.992 163 E CA 0.857 57.288 56.400 0.051 0.000 0.804 163 E CB 0.029 29.758 29.700 0.049 0.000 0.741 163 E HN 0.189 nan 8.360 nan 0.000 0.458 164 L N 1.620 122.878 121.223 0.058 0.000 2.027 164 L HA -0.159 4.181 4.340 -0.001 0.000 0.206 164 L C 2.318 179.226 176.870 0.063 0.000 1.074 164 L CA 1.886 56.775 54.840 0.082 0.000 0.745 164 L CB -0.522 41.559 42.059 0.036 0.000 0.898 164 L HN -0.022 nan 8.230 nan 0.000 0.433 165 K N -0.783 119.623 120.400 0.010 0.000 2.020 165 K HA -0.184 4.135 4.320 -0.001 0.000 0.212 165 K C 1.911 178.519 176.600 0.012 0.000 1.050 165 K CA 2.321 58.603 56.287 -0.009 0.000 0.929 165 K CB -0.295 32.189 32.500 -0.026 0.000 0.714 165 K HN 0.300 nan 8.250 nan 0.000 0.443 166 V N 2.021 121.947 119.914 0.020 0.000 2.261 166 V HA -0.277 3.843 4.120 -0.001 0.000 0.246 166 V C 2.488 178.582 176.094 0.000 0.000 1.047 166 V CA 1.716 64.024 62.300 0.012 0.000 1.015 166 V CB -0.431 31.401 31.823 0.016 0.000 0.642 166 V HN 0.345 nan 8.190 nan 0.000 0.446 167 L N -0.744 120.486 121.223 0.012 0.000 2.034 167 L HA -0.294 4.045 4.340 -0.001 0.000 0.217 167 L C 2.455 179.277 176.870 -0.080 0.000 1.077 167 L CA 1.855 56.678 54.840 -0.028 0.000 0.769 167 L CB -0.599 41.486 42.059 0.043 0.000 0.890 167 L HN 0.324 nan 8.230 nan 0.000 0.435 168 L N -0.857 120.358 121.223 -0.014 0.000 2.093 168 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 168 L C 2.522 179.379 176.870 -0.023 0.000 1.085 168 L CA 1.228 56.058 54.840 -0.016 0.000 0.755 168 L CB -0.399 41.695 42.059 0.058 0.000 0.904 168 L HN 0.291 nan 8.230 nan 0.000 0.435 169 E N -0.119 120.074 120.200 -0.011 0.000 2.106 169 E HA -0.174 4.176 4.350 -0.001 0.000 0.192 169 E C 1.713 178.300 176.600 -0.022 0.000 0.984 169 E CA 0.870 57.265 56.400 -0.008 0.000 0.806 169 E CB -0.093 29.607 29.700 0.001 0.000 0.750 169 E HN 0.423 nan 8.360 nan 0.000 0.458 170 N N 0.576 119.254 118.700 -0.036 0.000 2.513 170 N HA -0.110 4.630 4.740 -0.001 0.000 0.187 170 N C 0.808 176.281 175.510 -0.063 0.000 1.056 170 N CA 0.965 53.987 53.050 -0.047 0.000 0.907 170 N CB 0.048 38.502 38.487 -0.055 0.000 0.954 170 N HN 0.101 nan 8.380 nan 0.000 0.445 171 A N 0.126 122.901 122.820 -0.076 0.000 2.545 171 A HA 0.212 4.532 4.320 -0.001 0.000 0.277 171 A C 0.151 177.709 177.584 -0.043 0.000 1.301 171 A CA -0.411 51.578 52.037 -0.081 0.000 0.935 171 A CB -0.069 18.851 19.000 -0.134 0.000 1.093 171 A HN 0.135 nan 8.150 nan 0.000 0.519 172 N N -1.212 117.473 118.700 -0.025 0.000 2.776 172 N HA -0.165 4.574 4.740 -0.001 0.000 0.249 172 N C 0.154 175.670 175.510 0.010 0.000 1.111 172 N CA 1.000 54.046 53.050 -0.006 0.000 0.711 172 N CB -1.705 36.778 38.487 -0.007 0.000 1.065 172 N HN 0.833 nan 8.380 nan 0.000 0.556 173 A N 0.525 123.355 122.820 0.017 0.000 2.304 173 A HA 0.435 4.755 4.320 -0.001 0.000 0.301 173 A C 0.656 178.271 177.584 0.052 0.000 1.132 173 A CA -0.544 51.521 52.037 0.046 0.000 0.819 173 A CB 0.701 19.737 19.000 0.059 0.000 1.094 173 A HN 0.315 nan 8.150 nan 0.000 0.492 174 N N 1.807 120.553 118.700 0.077 0.000 2.419 174 N HA 0.355 5.095 4.740 -0.001 0.000 0.264 174 N C -1.503 174.082 175.510 0.124 0.000 1.031 174 N CA -0.038 53.064 53.050 0.087 0.000 0.951 174 N CB 0.922 39.459 38.487 0.084 0.000 1.101 174 N HN 0.252 nan 8.380 nan 0.000 0.488 175 V N 3.400 123.363 119.914 0.081 0.000 2.409 175 V HA 0.246 4.366 4.120 -0.001 0.000 0.290 175 V C 0.428 176.517 176.094 -0.009 0.000 1.017 175 V CA -0.668 61.651 62.300 0.031 0.000 0.841 175 V CB 1.317 33.134 31.823 -0.011 0.000 1.003 175 V HN 0.646 nan 8.190 nan 0.000 0.426 179 W N 3.237 124.023 121.300 -0.856 0.000 2.656 179 W HA 0.445 5.104 4.660 -0.000 0.000 0.327 179 W C -0.275 175.909 176.519 -0.559 0.000 1.041 179 W CA -0.450 56.575 57.345 -0.533 0.000 1.229 179 W CB 1.711 30.994 29.460 -0.296 0.000 1.397 179 W HN 0.341 nan 8.180 nan 0.000 0.479 180 E N 1.253 121.477 120.200 0.041 0.000 2.320 180 E HA 0.220 4.569 4.350 -0.001 0.000 0.264 180 E C -0.172 176.533 176.600 0.175 0.000 0.923 180 E CA -0.828 55.644 56.400 0.121 0.000 0.796 180 E CB 1.819 31.639 29.700 0.200 0.000 1.262 180 E HN 0.663 nan 8.360 nan 0.000 0.428 181 N N 0.230 119.012 118.700 0.138 0.000 2.480 181 N HA 0.215 4.954 4.740 -0.001 0.000 0.281 181 N C -0.228 175.351 175.510 0.114 0.000 1.381 181 N CA -0.215 52.904 53.050 0.116 0.000 0.903 181 N CB 0.584 39.111 38.487 0.067 0.000 1.274 181 N HN 0.040 nan 8.380 nan 0.000 0.505 182 R N 0.902 121.488 120.500 0.144 0.000 2.834 182 R HA 0.255 4.594 4.340 -0.001 0.000 0.362 182 R C 0.727 177.110 176.300 0.139 0.000 1.147 182 R CA -0.096 56.076 56.100 0.121 0.000 1.125 182 R CB 0.882 31.245 30.300 0.105 0.000 1.361 182 R HN 0.394 nan 8.270 nan 0.000 0.598 183 G N 1.021 109.920 108.800 0.165 0.000 2.582 183 G HA2 -0.439 3.521 3.960 -0.001 0.000 0.288 183 G HA3 -0.439 3.521 3.960 -0.001 0.000 0.288 183 G C 0.386 175.425 174.900 0.232 0.000 1.247 183 G CA 0.682 45.895 45.100 0.187 0.000 0.972 183 G HN 0.644 nan 8.290 nan 0.000 0.557 184 H N 1.724 120.823 119.070 0.048 0.000 2.548 184 H HA 0.249 4.804 4.556 -0.001 0.000 0.265 184 H C 1.843 177.030 175.328 -0.236 0.000 0.969 184 H CA 1.260 57.258 56.048 -0.085 0.000 1.155 184 H CB -0.083 29.680 29.762 0.002 0.000 1.394 184 H HN 0.737 nan 8.280 nan 0.000 0.570 185 Q N 0.661 120.398 119.800 -0.105 0.000 2.392 185 Q HA 0.087 4.426 4.340 -0.001 0.000 0.262 185 Q C -0.492 175.353 176.000 -0.259 0.000 1.003 185 Q CA -0.503 55.215 55.803 -0.142 0.000 0.888 185 Q CB 1.042 29.752 28.738 -0.046 0.000 1.260 185 Q HN 0.281 nan 8.270 nan 0.000 0.435 186 L N 3.222 124.224 121.223 -0.368 0.000 2.278 186 L HA 0.334 4.673 4.340 -0.001 0.000 0.287 186 L C -0.373 176.387 176.870 -0.183 0.000 1.072 186 L CA 0.420 55.048 54.840 -0.353 0.000 0.819 186 L CB 1.054 42.649 42.059 -0.772 0.000 1.176 186 L HN 0.954 nan 8.230 nan 0.000 0.435 190 E N 1.227 121.510 120.200 0.138 0.000 2.077 190 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 190 E C 2.269 178.957 176.600 0.147 0.000 0.989 190 E CA 1.668 58.172 56.400 0.173 0.000 0.800 190 E CB -0.413 29.531 29.700 0.407 0.000 0.746 190 E HN 0.273 nan 8.360 nan 0.000 0.452 191 V N 1.901 121.881 119.914 0.109 0.000 2.392 191 V HA -0.266 3.853 4.120 -0.001 0.000 0.249 191 V C 2.190 178.272 176.094 -0.020 0.000 1.059 191 V CA 2.344 64.674 62.300 0.051 0.000 1.051 191 V CB -0.705 31.101 31.823 -0.028 0.000 0.658 191 V HN 0.264 nan 8.190 nan 0.000 0.455 192 E N -0.361 119.823 120.200 -0.027 0.000 2.106 192 E HA -0.169 4.181 4.350 -0.001 0.000 0.192 192 E C 2.291 178.854 176.600 -0.061 0.000 0.984 192 E CA 0.704 57.083 56.400 -0.036 0.000 0.806 192 E CB -0.116 29.573 29.700 -0.018 0.000 0.750 192 E HN 0.395 nan 8.360 nan 0.000 0.458 193 K N 0.390 120.724 120.400 -0.111 0.000 2.155 193 K HA 0.004 4.324 4.320 -0.001 0.000 0.203 193 K C 1.989 178.413 176.600 -0.294 0.000 1.052 193 K CA 0.817 57.023 56.287 -0.135 0.000 0.948 193 K CB -0.005 32.350 32.500 -0.242 0.000 0.728 193 K HN 0.062 nan 8.250 nan 0.000 0.448 194 A N 1.485 124.016 122.820 -0.482 0.000 1.929 194 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 194 A C 2.158 179.651 177.584 -0.151 0.000 1.176 194 A CA 1.425 52.990 52.037 -0.785 0.000 0.628 194 A CB -0.275 18.405 19.000 -0.533 0.000 0.816 194 A HN 0.224 nan 8.150 nan 0.000 0.444 195 K N -0.024 120.335 120.400 -0.070 0.000 2.002 195 K HA -0.235 4.085 4.320 -0.001 0.000 0.209 195 K C 2.103 178.762 176.600 0.098 0.000 1.048 195 K CA 1.782 58.084 56.287 0.026 0.000 0.930 195 K CB -0.270 32.224 32.500 -0.011 0.000 0.714 195 K HN 0.611 nan 8.250 nan 0.000 0.438 196 E N -0.202 120.027 120.200 0.048 0.000 2.065 196 E HA -0.265 4.085 4.350 -0.001 0.000 0.201 196 E C 1.876 178.536 176.600 0.101 0.000 1.016 196 E CA 1.945 58.383 56.400 0.064 0.000 0.818 196 E CB -0.422 29.311 29.700 0.055 0.000 0.749 196 E HN 0.545 nan 8.360 nan 0.000 0.453 197 W N 0.455 121.702 121.300 -0.088 0.000 2.335 197 W HA -0.306 4.353 4.660 -0.001 0.000 0.311 197 W C 2.194 178.717 176.519 0.007 0.000 1.213 197 W CA 2.175 59.490 57.345 -0.050 0.000 1.274 197 W CB -0.850 28.531 29.460 -0.132 0.000 1.148 197 W HN 0.287 nan 8.180 nan 0.000 0.498 198 Y N 1.714 121.969 120.300 -0.075 0.000 2.207 198 Y HA -0.270 4.280 4.550 -0.001 0.000 0.287 198 Y C 2.078 177.873 175.900 -0.176 0.000 1.156 198 Y CA 2.521 60.492 58.100 -0.214 0.000 1.182 198 Y CB -0.696 37.822 38.460 0.096 0.000 0.979 198 Y HN -0.105 nan 8.280 nan 0.000 0.521 199 D N 0.086 120.462 120.400 -0.041 0.000 2.218 199 D HA -0.129 4.511 4.640 -0.001 0.000 0.204 199 D C 1.742 177.900 176.300 -0.235 0.000 0.976 199 D CA 1.339 55.275 54.000 -0.106 0.000 0.853 199 D CB -0.097 40.710 40.800 0.012 0.000 0.939 199 D HN 0.457 nan 8.370 nan 0.000 0.481 200 K N -0.219 120.004 120.400 -0.295 0.000 2.314 200 K HA 0.206 4.526 4.320 -0.001 0.000 0.198 200 K C 1.660 177.965 176.600 -0.492 0.000 1.045 200 K CA 0.470 56.572 56.287 -0.308 0.000 0.988 200 K CB 0.564 32.937 32.500 -0.212 0.000 0.783 200 K HN -0.021 nan 8.250 nan 0.000 0.484 201 A N 0.293 122.612 122.820 -0.834 0.000 2.140 201 A HA 0.274 4.593 4.320 -0.001 0.000 0.209 201 A C 0.354 177.091 177.584 -1.412 0.000 1.181 201 A CA 0.268 51.584 52.037 -1.202 0.000 0.824 201 A CB 0.248 18.174 19.000 -1.790 0.000 0.879 201 A HN 0.089 nan 8.150 nan 0.000 0.480 202 F N 0.000 119.580 119.950 -0.616 0.000 2.286 202 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 202 F CA 0.000 57.685 58.000 -0.524 0.000 1.383 202 F CB 0.000 38.605 39.000 -0.659 0.000 1.145 202 F HN 0.000 nan 8.300 nan 0.000 0.574