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 3e57_1_B DATA FIRST_RESID 4 DATA SEQUENCE ERILVVKTED FLKEFGEFEG FMRVNFEDFL NFLDQYGFFR ERDEAEYDET DATA SEQUENCE TKQVIPYVVI MDGDRVLITK RXXXXXXXXX HNLYSLGIGG HVREGDGATP DATA SEQUENCE REAFLKGLER EVNEEVDVSL RELEFLGLIN SSTTEVSRVH LGALFLGRGK DATA SEQUENCE FFSVKEKDLF EWELIKLEEL EKFSGVMEGW SKISAAVLLN LF 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.610 176.600 0.017 0.000 1.382 4 E CA 0.000 56.402 56.400 0.003 0.000 0.976 4 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 5 R N 3.308 123.828 120.500 0.033 0.000 2.297 5 R HA 0.472 4.811 4.340 -0.001 0.000 0.308 5 R C 0.129 176.534 176.300 0.175 0.000 1.029 5 R CA -0.450 55.703 56.100 0.089 0.000 0.929 5 R CB 0.556 30.907 30.300 0.086 0.000 1.046 5 R HN 0.401 nan 8.270 nan 0.000 0.461 6 I N -0.346 120.363 120.570 0.233 0.000 2.892 6 I HA 0.374 4.543 4.170 -0.001 0.000 0.306 6 I C -0.577 175.687 176.117 0.245 0.000 1.078 6 I CA -1.450 60.033 61.300 0.306 0.000 1.032 6 I CB 0.785 38.879 38.000 0.157 0.000 1.229 6 I HN 0.272 nan 8.210 nan 0.000 0.435 7 L N 5.155 126.459 121.223 0.136 0.000 2.410 7 L HA 0.650 4.989 4.340 -0.001 0.000 0.273 7 L C -0.166 176.546 176.870 -0.263 0.000 1.144 7 L CA 0.328 54.935 54.840 -0.389 0.000 0.863 7 L CB 0.452 42.362 42.059 -0.249 0.000 1.140 7 L HN 0.722 nan 8.230 nan 0.000 0.463 8 V N 3.717 123.331 119.914 -0.500 0.000 3.130 8 V HA 0.916 5.035 4.120 -0.001 0.000 0.310 8 V C -0.652 175.160 176.094 -0.470 0.000 1.158 8 V CA -0.413 61.629 62.300 -0.429 0.000 1.029 8 V CB 1.726 33.247 31.823 -0.503 0.000 1.057 8 V HN 0.794 nan 8.190 nan 0.000 0.436 9 V N -1.254 118.561 119.914 -0.165 0.000 2.962 9 V HA 0.659 4.778 4.120 -0.001 0.000 0.313 9 V C -0.338 175.873 176.094 0.196 0.000 1.099 9 V CA -1.092 61.244 62.300 0.061 0.000 0.971 9 V CB 1.768 33.716 31.823 0.208 0.000 1.028 9 V HN 1.000 nan 8.190 nan 0.000 0.430 10 K N 1.564 122.169 120.400 0.343 0.000 2.401 10 K HA 0.254 4.574 4.320 -0.001 0.000 0.278 10 K C 1.122 177.875 176.600 0.255 0.000 1.018 10 K CA 0.336 56.794 56.287 0.285 0.000 0.981 10 K CB 1.074 33.722 32.500 0.246 0.000 0.933 10 K HN 0.877 nan 8.250 nan 0.000 0.477 11 T N 2.163 116.847 114.554 0.217 0.000 2.759 11 T HA -0.198 4.152 4.350 -0.001 0.000 0.269 11 T C 1.678 176.528 174.700 0.249 0.000 1.042 11 T CA 1.857 64.107 62.100 0.251 0.000 1.140 11 T CB -0.108 68.867 68.868 0.178 0.000 0.864 11 T HN 0.746 nan 8.240 nan 0.000 0.455 12 E N 1.521 121.817 120.200 0.160 0.000 2.110 12 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 12 E C 1.503 178.138 176.600 0.059 0.000 0.988 12 E CA 1.474 57.933 56.400 0.098 0.000 0.804 12 E CB -0.312 29.430 29.700 0.070 0.000 0.745 12 E HN 0.355 nan 8.360 nan 0.000 0.458 13 D N 0.456 120.888 120.400 0.053 0.000 2.117 13 D HA -0.132 4.508 4.640 -0.001 0.000 0.198 13 D C 1.695 178.023 176.300 0.048 0.000 0.982 13 D CA 0.905 54.819 54.000 -0.142 0.000 0.828 13 D CB -0.445 40.167 40.800 -0.314 0.000 0.967 13 D HN 0.225 nan 8.370 nan 0.000 0.464 14 F N 1.771 121.833 119.950 0.187 0.000 2.046 14 F HA -0.171 4.355 4.527 -0.001 0.000 0.297 14 F C 2.144 178.022 175.800 0.130 0.000 1.123 14 F CA 1.321 59.477 58.000 0.260 0.000 1.199 14 F CB -0.554 38.618 39.000 0.287 0.000 0.972 14 F HN -0.136 nan 8.300 nan 0.000 0.474 15 L N 0.251 121.413 121.223 -0.102 0.000 2.083 15 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 15 L C 2.492 179.243 176.870 -0.197 0.000 1.083 15 L CA 1.730 56.436 54.840 -0.224 0.000 0.752 15 L CB -0.879 41.168 42.059 -0.020 0.000 0.899 15 L HN 0.155 nan 8.230 nan 0.000 0.433 16 K N 0.828 121.144 120.400 -0.141 0.000 2.057 16 K HA -0.241 4.078 4.320 -0.001 0.000 0.207 16 K C 1.953 178.416 176.600 -0.230 0.000 1.049 16 K CA 1.789 57.990 56.287 -0.144 0.000 0.931 16 K CB -0.158 32.275 32.500 -0.110 0.000 0.714 16 K HN 0.130 nan 8.250 nan 0.000 0.440 17 E N -1.017 118.970 120.200 -0.354 0.000 2.072 17 E HA -0.014 4.336 4.350 -0.001 0.000 0.190 17 E C 1.071 177.185 176.600 -0.810 0.000 0.982 17 E CA 1.381 57.410 56.400 -0.618 0.000 0.803 17 E CB -0.084 29.091 29.700 -0.874 0.000 0.755 17 E HN 0.382 nan 8.360 nan 0.000 0.453 18 F N -0.927 118.773 119.950 -0.416 0.000 2.724 18 F HA 0.440 4.966 4.527 -0.001 0.000 0.306 18 F C 1.183 176.803 175.800 -0.299 0.000 1.100 18 F CA 0.478 58.234 58.000 -0.406 0.000 1.255 18 F CB 0.710 39.386 39.000 -0.539 0.000 1.072 18 F HN 0.174 nan 8.300 nan 0.000 0.589 19 G N 0.996 109.704 108.800 -0.155 0.000 2.681 19 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.220 19 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.220 19 G C -0.546 174.360 174.900 0.011 0.000 1.353 19 G CA -0.862 44.200 45.100 -0.063 0.000 0.872 19 G HN 0.220 nan 8.290 nan 0.000 0.557 20 E N 0.159 120.401 120.200 0.069 0.000 2.081 20 E HA 0.583 4.933 4.350 -0.001 0.000 0.276 20 E C -0.190 176.527 176.600 0.195 0.000 0.950 20 E CA -0.316 56.129 56.400 0.075 0.000 0.776 20 E CB 0.804 30.524 29.700 0.034 0.000 1.094 20 E HN 0.676 nan 8.360 nan 0.000 0.402 21 F N 0.034 119.980 119.950 -0.007 0.000 2.626 21 F HA 0.667 5.194 4.527 -0.001 0.000 0.311 21 F C -0.869 174.943 175.800 0.021 0.000 1.088 21 F CA -1.365 56.628 58.000 -0.011 0.000 0.949 21 F CB 1.591 40.557 39.000 -0.056 0.000 1.322 21 F HN 0.088 nan 8.300 nan 0.000 0.461 22 E N 1.425 121.678 120.200 0.087 0.000 2.220 22 E HA 0.630 4.979 4.350 -0.001 0.000 0.256 22 E C 0.073 176.737 176.600 0.107 0.000 0.881 22 E CA 0.103 56.505 56.400 0.004 0.000 0.766 22 E CB 1.203 30.914 29.700 0.018 0.000 1.187 22 E HN 1.269 nan 8.360 nan 0.000 0.419 23 G N 3.584 112.444 108.800 0.101 0.000 2.390 23 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.202 23 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.202 23 G C -1.317 173.727 174.900 0.241 0.000 1.210 23 G CA -0.360 44.829 45.100 0.148 0.000 1.271 23 G HN 0.611 nan 8.290 nan 0.000 0.543 24 F N 1.361 121.351 119.950 0.067 0.000 2.546 24 F HA 0.899 5.425 4.527 -0.001 0.000 0.320 24 F C -0.186 175.524 175.800 -0.150 0.000 1.076 24 F CA -0.978 57.000 58.000 -0.037 0.000 0.928 24 F CB 2.058 40.971 39.000 -0.145 0.000 1.189 24 F HN 0.675 nan 8.300 nan 0.000 0.465 25 M N 6.432 125.190 119.600 -1.403 0.000 2.326 25 M HA 0.419 4.898 4.480 -0.001 0.000 0.292 25 M C -1.165 174.176 176.300 -1.600 0.000 1.081 25 M CA -0.887 53.577 55.300 -1.394 0.000 0.919 25 M CB 1.805 33.514 32.600 -1.486 0.000 1.634 25 M HN 0.835 nan 8.290 nan 0.000 0.451 26 R N 3.435 123.298 120.500 -1.061 0.000 2.489 26 R HA 0.515 4.855 4.340 -0.001 0.000 0.287 26 R C -1.222 174.813 176.300 -0.441 0.000 1.053 26 R CA -0.115 55.616 56.100 -0.616 0.000 1.036 26 R CB 0.517 30.675 30.300 -0.236 0.000 0.966 26 R HN 0.555 nan 8.270 nan 0.000 0.432 27 V N 1.635 121.367 119.914 -0.303 0.000 3.130 27 V HA 0.446 4.565 4.120 -0.001 0.000 0.310 27 V C -0.864 175.353 176.094 0.206 0.000 1.158 27 V CA -1.287 60.989 62.300 -0.040 0.000 1.029 27 V CB 1.982 33.786 31.823 -0.032 0.000 1.057 27 V HN 0.916 nan 8.190 nan 0.000 0.436 28 N N 1.462 120.299 118.700 0.228 0.000 2.497 28 N HA 0.099 4.838 4.740 -0.001 0.000 0.271 28 N C 0.395 176.118 175.510 0.355 0.000 1.142 28 N CA -0.196 53.016 53.050 0.269 0.000 0.965 28 N CB 1.099 39.686 38.487 0.167 0.000 1.077 28 N HN 0.865 nan 8.380 nan 0.000 0.462 29 F N 3.661 123.699 119.950 0.147 0.000 2.134 29 F HA -0.125 4.401 4.527 -0.001 0.000 0.299 29 F C 2.152 177.912 175.800 -0.068 0.000 1.097 29 F CA 1.418 59.310 58.000 -0.180 0.000 1.264 29 F CB -0.382 38.572 39.000 -0.078 0.000 1.001 29 F HN 0.655 nan 8.300 nan 0.000 0.479 30 E N 0.647 120.848 120.200 0.002 0.000 2.077 30 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 30 E C 1.866 178.441 176.600 -0.040 0.000 0.989 30 E CA 1.862 58.197 56.400 -0.108 0.000 0.800 30 E CB -0.526 29.160 29.700 -0.022 0.000 0.746 30 E HN 0.345 nan 8.360 nan 0.000 0.452 31 D N -0.524 119.923 120.400 0.078 0.000 2.123 31 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 31 D C 1.697 178.146 176.300 0.249 0.000 0.992 31 D CA 0.946 55.032 54.000 0.144 0.000 0.833 31 D CB -0.496 40.416 40.800 0.187 0.000 0.954 31 D HN 0.245 nan 8.370 nan 0.000 0.455 32 F N 1.323 121.338 119.950 0.108 0.000 2.102 32 F HA -0.096 4.431 4.527 -0.001 0.000 0.298 32 F C 2.146 177.966 175.800 0.033 0.000 1.105 32 F CA 1.062 59.145 58.000 0.139 0.000 1.239 32 F CB -0.439 38.499 39.000 -0.103 0.000 0.991 32 F HN -0.113 nan 8.300 nan 0.000 0.474 33 L N 0.051 121.055 121.223 -0.366 0.000 2.046 33 L HA -0.259 4.080 4.340 -0.001 0.000 0.208 33 L C 2.267 178.962 176.870 -0.292 0.000 1.077 33 L CA 1.257 55.794 54.840 -0.504 0.000 0.747 33 L CB -0.907 40.828 42.059 -0.540 0.000 0.896 33 L HN 0.160 nan 8.230 nan 0.000 0.432 34 N N 0.162 118.770 118.700 -0.153 0.000 2.104 34 N HA -0.241 4.499 4.740 -0.001 0.000 0.190 34 N C 1.694 177.183 175.510 -0.036 0.000 1.024 34 N CA 1.381 54.382 53.050 -0.082 0.000 0.853 34 N CB -0.522 37.949 38.487 -0.028 0.000 1.008 34 N HN 0.256 nan 8.380 nan 0.000 0.424 35 F N 1.723 121.627 119.950 -0.076 0.000 2.126 35 F HA -0.101 4.425 4.527 -0.001 0.000 0.299 35 F C 2.003 177.807 175.800 0.007 0.000 1.096 35 F CA 1.150 59.191 58.000 0.067 0.000 1.255 35 F CB -0.329 38.800 39.000 0.215 0.000 0.997 35 F HN -0.045 nan 8.300 nan 0.000 0.479 36 L N -0.078 120.947 121.223 -0.330 0.000 2.017 36 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 36 L C 2.214 178.902 176.870 -0.303 0.000 1.073 36 L CA 1.531 56.115 54.840 -0.425 0.000 0.745 36 L CB -0.895 40.880 42.059 -0.474 0.000 0.894 36 L HN 0.082 nan 8.230 nan 0.000 0.432 37 D N -0.493 119.764 120.400 -0.239 0.000 2.178 37 D HA -0.219 4.420 4.640 -0.001 0.000 0.201 37 D C 2.160 178.329 176.300 -0.218 0.000 0.980 37 D CA 1.099 54.993 54.000 -0.175 0.000 0.842 37 D CB 0.067 40.785 40.800 -0.138 0.000 0.948 37 D HN 0.366 nan 8.370 nan 0.000 0.472 38 Q N -1.274 118.335 119.800 -0.318 0.000 2.163 38 Q HA -0.103 4.236 4.340 -0.001 0.000 0.198 38 Q C 0.916 176.509 176.000 -0.678 0.000 0.954 38 Q CA 0.978 56.470 55.803 -0.518 0.000 0.851 38 Q CB 0.247 28.593 28.738 -0.654 0.000 0.928 38 Q HN 0.317 nan 8.270 nan 0.000 0.459 39 Y N -1.673 118.428 120.300 -0.333 0.000 2.432 39 Y HA 0.351 4.900 4.550 -0.001 0.000 0.252 39 Y C 0.853 176.662 175.900 -0.152 0.000 1.097 39 Y CA -0.085 57.842 58.100 -0.288 0.000 1.250 39 Y CB 0.583 38.739 38.460 -0.506 0.000 1.245 39 Y HN 0.019 nan 8.280 nan 0.000 0.522 40 G N 1.056 109.784 108.800 -0.120 0.000 2.442 40 G HA2 0.399 4.359 3.960 -0.001 0.000 0.249 40 G HA3 0.399 4.359 3.960 -0.001 0.000 0.249 40 G C -0.704 174.215 174.900 0.030 0.000 1.263 40 G CA 0.024 45.047 45.100 -0.128 0.000 0.846 40 G HN 0.233 nan 8.290 nan 0.000 0.555 41 F N -0.545 119.235 119.950 -0.284 0.000 2.711 41 F HA 0.766 5.292 4.527 -0.001 0.000 0.313 41 F C -1.608 173.964 175.800 -0.379 0.000 1.141 41 F CA -2.053 55.809 58.000 -0.229 0.000 0.941 41 F CB 1.318 40.291 39.000 -0.045 0.000 1.349 41 F HN 0.330 nan 8.300 nan 0.000 0.464 42 F N 1.416 121.427 119.950 0.102 0.000 2.492 42 F HA 0.828 5.355 4.527 -0.000 0.000 0.327 42 F C 0.067 175.905 175.800 0.064 0.000 1.079 42 F CA -0.728 57.275 58.000 0.004 0.000 0.967 42 F CB 1.713 40.742 39.000 0.047 0.000 1.169 42 F HN 0.312 nan 8.300 nan 0.000 0.472 43 R N 0.635 121.238 120.500 0.173 0.000 2.680 43 R HA 0.230 4.569 4.340 -0.001 0.000 0.269 43 R C -1.291 175.073 176.300 0.108 0.000 1.026 43 R CA -1.304 54.883 56.100 0.145 0.000 0.889 43 R CB 1.843 32.207 30.300 0.106 0.000 1.241 43 R HN 0.620 nan 8.270 nan 0.000 0.463 44 E N 1.717 121.973 120.200 0.093 0.000 2.529 44 E HA -0.069 4.281 4.350 -0.001 0.000 0.259 44 E C 1.063 177.689 176.600 0.043 0.000 0.966 44 E CA 0.471 56.907 56.400 0.060 0.000 0.937 44 E CB 0.608 30.340 29.700 0.053 0.000 0.923 44 E HN 0.484 nan 8.360 nan 0.000 0.468 45 R N 3.465 123.970 120.500 0.008 0.000 2.073 45 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 45 R C 0.907 177.217 176.300 0.017 0.000 1.134 45 R CA 1.935 58.014 56.100 -0.035 0.000 0.952 45 R CB -0.039 30.181 30.300 -0.133 0.000 0.850 45 R HN 0.643 nan 8.270 nan 0.000 0.433 46 D N 0.476 120.895 120.400 0.031 0.000 2.221 46 D HA -0.155 4.484 4.640 -0.001 0.000 0.204 46 D C 1.111 177.474 176.300 0.105 0.000 0.982 46 D CA 1.310 55.351 54.000 0.069 0.000 0.857 46 D CB -0.011 40.814 40.800 0.043 0.000 0.934 46 D HN 0.523 nan 8.370 nan 0.000 0.475 47 E N -0.271 119.978 120.200 0.081 0.000 2.479 47 E HA 0.179 4.528 4.350 -0.001 0.000 0.193 47 E C 1.572 178.246 176.600 0.123 0.000 1.049 47 E CA 0.062 56.516 56.400 0.091 0.000 0.870 47 E CB 0.495 30.234 29.700 0.066 0.000 0.944 47 E HN 0.141 nan 8.360 nan 0.000 0.492 48 A N 1.052 123.943 122.820 0.119 0.000 2.063 48 A HA -0.044 4.276 4.320 -0.001 0.000 0.211 48 A C 1.982 179.652 177.584 0.144 0.000 1.177 48 A CA 0.499 52.608 52.037 0.120 0.000 0.759 48 A CB 0.025 19.078 19.000 0.088 0.000 0.857 48 A HN 0.111 nan 8.150 nan 0.000 0.468 49 E N -0.490 119.807 120.200 0.161 0.000 2.160 49 E HA -0.195 4.155 4.350 -0.001 0.000 0.195 49 E C 0.545 177.173 176.600 0.046 0.000 0.991 49 E CA 1.479 57.952 56.400 0.122 0.000 0.810 49 E CB -0.464 29.319 29.700 0.139 0.000 0.742 49 E HN 0.696 nan 8.360 nan 0.000 0.466 50 Y N -0.343 119.981 120.300 0.041 0.000 2.683 50 Y HA 0.285 4.834 4.550 -0.001 0.000 0.297 50 Y C -0.451 175.473 175.900 0.041 0.000 1.147 50 Y CA -0.362 57.758 58.100 0.034 0.000 1.274 50 Y CB 0.694 39.172 38.460 0.029 0.000 1.143 50 Y HN -0.075 nan 8.280 nan 0.000 0.527 51 D N -0.011 120.476 120.400 0.145 0.000 2.479 51 D HA 0.156 4.795 4.640 -0.001 0.000 0.246 51 D C 0.081 176.436 176.300 0.092 0.000 1.336 51 D CA -0.232 53.841 54.000 0.122 0.000 0.967 51 D CB 1.048 41.927 40.800 0.132 0.000 1.275 51 D HN 0.219 nan 8.370 nan 0.000 0.577 52 E N 1.033 121.278 120.200 0.076 0.000 2.502 52 E HA -0.001 4.348 4.350 -0.001 0.000 0.194 52 E C 0.969 177.618 176.600 0.082 0.000 1.062 52 E CA 0.345 56.784 56.400 0.066 0.000 0.867 52 E CB 0.442 30.170 29.700 0.047 0.000 0.888 52 E HN 0.436 nan 8.360 nan 0.000 0.510 53 T N 0.524 115.135 114.554 0.095 0.000 2.962 53 T HA -0.082 4.267 4.350 -0.001 0.000 0.270 53 T C 0.999 175.780 174.700 0.135 0.000 1.088 53 T CA 1.272 63.439 62.100 0.111 0.000 1.127 53 T CB -0.058 68.879 68.868 0.114 0.000 0.883 53 T HN 0.274 nan 8.240 nan 0.000 0.493 54 T N -0.465 114.164 114.554 0.125 0.000 2.906 54 T HA 0.658 5.007 4.350 -0.001 0.000 0.295 54 T C -1.228 173.520 174.700 0.080 0.000 1.075 54 T CA -1.144 61.028 62.100 0.119 0.000 1.005 54 T CB 2.571 71.504 68.868 0.109 0.000 1.136 54 T HN -0.092 nan 8.240 nan 0.000 0.498 55 K N 1.377 121.809 120.400 0.053 0.000 2.345 55 K HA 0.358 4.677 4.320 -0.001 0.000 0.255 55 K C -0.563 176.049 176.600 0.019 0.000 0.934 55 K CA -0.680 55.624 56.287 0.029 0.000 0.801 55 K CB 2.268 34.726 32.500 -0.069 0.000 1.137 55 K HN 0.598 nan 8.250 nan 0.000 0.424 56 Q N 1.644 121.471 119.800 0.045 0.000 2.293 56 Q HA 0.160 4.499 4.340 -0.001 0.000 0.263 56 Q C -0.374 175.622 176.000 -0.007 0.000 1.002 56 Q CA -0.417 55.392 55.803 0.010 0.000 0.910 56 Q CB 1.116 29.865 28.738 0.017 0.000 1.185 56 Q HN 0.254 nan 8.270 nan 0.000 0.401 57 V N 5.008 124.961 119.914 0.064 0.000 2.439 57 V HA 0.097 4.216 4.120 -0.001 0.000 0.271 57 V C -0.044 176.157 176.094 0.178 0.000 1.040 57 V CA -0.041 62.380 62.300 0.201 0.000 1.002 57 V CB 0.285 32.301 31.823 0.322 0.000 1.000 57 V HN 0.636 nan 8.190 nan 0.000 0.477 58 I N 8.236 128.929 120.570 0.206 0.000 2.405 58 I HA 0.355 4.524 4.170 -0.001 0.000 0.280 58 I C -2.230 174.102 176.117 0.357 0.000 1.027 58 I CA -2.771 58.630 61.300 0.169 0.000 1.161 58 I CB 1.552 39.651 38.000 0.165 0.000 1.300 58 I HN 0.379 nan 8.210 nan 0.000 0.463 59 P HA 0.031 nan 4.420 nan 0.000 0.268 59 P C -1.205 176.331 177.300 0.394 0.000 1.204 59 P CA 0.229 63.525 63.100 0.327 0.000 0.768 59 P CB 0.618 32.263 31.700 -0.093 0.000 0.842 60 Y N 3.231 123.724 120.300 0.322 0.000 2.317 60 Y HA 0.343 4.892 4.550 -0.001 0.000 0.325 60 Y C -1.254 174.791 175.900 0.241 0.000 1.066 60 Y CA -0.766 57.490 58.100 0.260 0.000 1.203 60 Y CB 1.336 39.966 38.460 0.282 0.000 1.127 60 Y HN 0.063 nan 8.280 nan 0.000 0.451 61 V N 6.681 126.529 119.914 -0.109 0.000 2.409 61 V HA 0.462 4.582 4.120 -0.001 0.000 0.291 61 V C -0.514 175.461 176.094 -0.198 0.000 1.020 61 V CA -0.983 61.284 62.300 -0.055 0.000 0.848 61 V CB 1.490 33.278 31.823 -0.058 0.000 0.990 61 V HN 0.508 nan 8.190 nan 0.000 0.430 62 V N 6.469 126.313 119.914 -0.117 0.000 2.439 62 V HA 0.452 4.571 4.120 -0.001 0.000 0.282 62 V C 0.023 176.067 176.094 -0.083 0.000 1.039 62 V CA -0.289 61.936 62.300 -0.125 0.000 0.913 62 V CB 1.569 33.345 31.823 -0.079 0.000 0.983 62 V HN 0.661 nan 8.190 nan 0.000 0.460 63 I N 5.706 126.207 120.570 -0.114 0.000 2.354 63 I HA 0.456 4.626 4.170 -0.001 0.000 0.292 63 I C -0.099 175.949 176.117 -0.115 0.000 0.989 63 I CA -0.138 61.102 61.300 -0.100 0.000 1.188 63 I CB 1.476 39.410 38.000 -0.111 0.000 1.342 63 I HN 0.429 nan 8.210 nan 0.000 0.457 64 M N 5.487 125.038 119.600 -0.081 0.000 2.311 64 M HA 0.296 4.775 4.480 -0.001 0.000 0.325 64 M C -1.174 175.070 176.300 -0.093 0.000 1.061 64 M CA -0.588 54.655 55.300 -0.095 0.000 0.957 64 M CB 1.921 34.483 32.600 -0.063 0.000 1.646 64 M HN 0.376 nan 8.290 nan 0.000 0.434 65 D N 2.578 122.909 120.400 -0.115 0.000 2.441 65 D HA 0.501 5.140 4.640 -0.001 0.000 0.231 65 D C 0.684 176.925 176.300 -0.098 0.000 1.073 65 D CA 0.807 54.745 54.000 -0.103 0.000 0.850 65 D CB 1.010 41.748 40.800 -0.103 0.000 1.062 65 D HN 0.849 nan 8.370 nan 0.000 0.524 66 G N 4.986 113.734 108.800 -0.086 0.000 2.591 66 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.298 66 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.298 66 G C 0.506 175.335 174.900 -0.118 0.000 1.195 66 G CA 0.276 45.325 45.100 -0.085 0.000 0.989 66 G HN 0.549 nan 8.290 nan 0.000 0.551 67 D N 2.068 122.390 120.400 -0.130 0.000 2.427 67 D HA 0.276 4.915 4.640 -0.001 0.000 0.224 67 D C 1.165 177.352 176.300 -0.188 0.000 1.157 67 D CA 0.226 54.114 54.000 -0.187 0.000 0.828 67 D CB 0.136 40.835 40.800 -0.168 0.000 0.974 67 D HN 0.351 nan 8.370 nan 0.000 0.498 68 R N -0.176 120.230 120.500 -0.158 0.000 2.778 68 R HA 0.609 4.948 4.340 -0.001 0.000 0.277 68 R C -0.849 175.349 176.300 -0.172 0.000 0.977 68 R CA -0.813 55.194 56.100 -0.156 0.000 0.950 68 R CB 3.072 33.299 30.300 -0.122 0.000 1.165 68 R HN -0.141 nan 8.270 nan 0.000 0.474 69 V N 3.416 123.216 119.914 -0.189 0.000 2.628 69 V HA 0.384 4.503 4.120 -0.001 0.000 0.306 69 V C -1.011 174.936 176.094 -0.245 0.000 1.045 69 V CA -1.053 61.131 62.300 -0.194 0.000 0.905 69 V CB 1.881 33.606 31.823 -0.164 0.000 0.997 69 V HN 0.559 nan 8.190 nan 0.000 0.436 70 L N 7.436 128.497 121.223 -0.270 0.000 2.313 70 L HA 0.500 4.839 4.340 -0.001 0.000 0.282 70 L C -0.502 176.219 176.870 -0.249 0.000 1.092 70 L CA 0.524 55.161 54.840 -0.338 0.000 0.831 70 L CB 0.507 42.282 42.059 -0.473 0.000 1.159 70 L HN 0.495 nan 8.230 nan 0.000 0.442 71 I N 4.457 124.893 120.570 -0.224 0.000 2.441 71 I HA 0.454 4.624 4.170 -0.001 0.000 0.295 71 I C 0.261 176.377 176.117 -0.002 0.000 0.994 71 I CA -0.273 60.935 61.300 -0.154 0.000 1.144 71 I CB 1.744 39.534 38.000 -0.351 0.000 1.314 71 I HN 0.725 nan 8.210 nan 0.000 0.445 72 T N 2.853 117.456 114.554 0.082 0.000 2.930 72 T HA 0.711 5.061 4.350 -0.001 0.000 0.290 72 T C -0.649 174.217 174.700 0.276 0.000 1.052 72 T CA -0.925 61.281 62.100 0.175 0.000 1.017 72 T CB 2.990 71.895 68.868 0.062 0.000 1.137 72 T HN 0.620 nan 8.240 nan 0.000 0.511 73 K N 0.768 121.362 120.400 0.324 0.000 2.571 73 K HA 0.436 4.755 4.320 -0.001 0.000 0.252 73 K C -0.497 176.261 176.600 0.264 0.000 0.956 73 K CA -0.702 55.741 56.287 0.260 0.000 0.822 73 K CB 2.044 34.653 32.500 0.181 0.000 1.286 73 K HN 0.670 nan 8.250 nan 0.000 0.439 85 N N 2.325 121.055 118.700 0.050 0.000 2.476 85 N HA 0.368 5.108 4.740 -0.001 0.000 0.257 85 N C -0.315 175.157 175.510 -0.064 0.000 0.970 85 N CA -0.510 52.537 53.050 -0.005 0.000 0.938 85 N CB 1.740 40.209 38.487 -0.031 0.000 1.144 85 N HN 0.179 nan 8.380 nan 0.000 0.500 86 L N 2.193 123.405 121.223 -0.019 0.000 2.418 86 L HA 0.320 4.659 4.340 -0.001 0.000 0.265 86 L C -0.113 176.753 176.870 -0.007 0.000 1.143 86 L CA -0.591 54.231 54.840 -0.029 0.000 0.809 86 L CB 0.271 42.364 42.059 0.058 0.000 1.124 86 L HN 0.421 nan 8.230 nan 0.000 0.456 87 Y N 0.388 120.774 120.300 0.143 0.000 2.497 87 Y HA 0.236 4.785 4.550 -0.001 0.000 0.334 87 Y C 0.769 176.759 175.900 0.150 0.000 1.199 87 Y CA -0.170 58.035 58.100 0.175 0.000 1.425 87 Y CB 0.729 39.359 38.460 0.283 0.000 1.291 87 Y HN 0.563 nan 8.280 nan 0.000 0.562 88 S N 2.814 118.690 115.700 0.293 0.000 2.568 88 S HA 0.771 5.241 4.470 -0.001 0.000 0.293 88 S C -1.547 173.133 174.600 0.134 0.000 1.089 88 S CA -0.932 57.394 58.200 0.209 0.000 0.945 88 S CB 2.025 65.339 63.200 0.190 0.000 1.077 88 S HN 0.538 nan 8.310 nan 0.000 0.485 89 L N 1.459 122.761 121.223 0.131 0.000 2.415 89 L HA 0.799 5.138 4.340 -0.001 0.000 0.268 89 L C -0.178 176.693 176.870 0.002 0.000 0.984 89 L CA 1.105 55.970 54.840 0.042 0.000 0.853 89 L CB 0.899 42.996 42.059 0.062 0.000 1.215 89 L HN 1.499 nan 8.230 nan 0.000 0.419 90 G N 4.748 113.412 108.800 -0.225 0.000 2.841 90 G HA2 0.061 4.020 3.960 -0.001 0.000 0.684 90 G HA3 0.061 4.020 3.960 -0.001 0.000 0.684 90 G C -1.383 173.144 174.900 -0.622 0.000 1.273 90 G CA -0.724 43.944 45.100 -0.721 0.000 0.811 90 G HN 0.620 nan 8.290 nan 0.000 0.631 91 I N 2.010 122.262 120.570 -0.532 0.000 2.355 91 I HA 0.655 4.825 4.170 -0.001 0.000 0.288 91 I C 0.924 176.962 176.117 -0.131 0.000 0.999 91 I CA -0.328 60.822 61.300 -0.251 0.000 1.163 91 I CB 1.868 39.758 38.000 -0.183 0.000 1.316 91 I HN 0.802 nan 8.210 nan 0.000 0.454 92 G N 3.337 112.195 108.800 0.096 0.000 2.498 92 G HA2 0.866 4.825 3.960 -0.001 0.000 0.312 92 G HA3 0.866 4.825 3.960 -0.001 0.000 0.312 92 G C -0.841 174.141 174.900 0.138 0.000 1.230 92 G CA -0.863 44.396 45.100 0.264 0.000 0.968 92 G HN 0.811 nan 8.290 nan 0.000 0.481 93 G N -1.180 107.673 108.800 0.087 0.000 2.608 93 G HA2 0.525 4.484 3.960 -0.001 0.000 0.291 93 G HA3 0.525 4.484 3.960 -0.001 0.000 0.291 93 G C -1.648 173.228 174.900 -0.040 0.000 1.425 93 G CA -0.881 44.245 45.100 0.044 0.000 0.787 93 G HN 0.726 nan 8.290 nan 0.000 0.484 94 H N -1.392 117.710 119.070 0.053 0.000 2.551 94 H HA 0.476 5.031 4.556 -0.001 0.000 0.358 94 H C 0.311 175.681 175.328 0.070 0.000 1.151 94 H CA -0.040 56.037 56.048 0.049 0.000 1.374 94 H CB 1.608 31.396 29.762 0.044 0.000 1.473 94 H HN 0.256 nan 8.280 nan 0.000 0.574 95 V N 3.508 123.556 119.914 0.223 0.000 2.432 95 V HA 0.272 4.391 4.120 -0.001 0.000 0.275 95 V C 0.381 176.662 176.094 0.311 0.000 1.043 95 V CA -0.490 61.944 62.300 0.224 0.000 0.925 95 V CB 0.764 32.740 31.823 0.255 0.000 0.985 95 V HN 0.676 nan 8.190 nan 0.000 0.466 96 R N 2.592 123.223 120.500 0.219 0.000 2.486 96 R HA 0.305 4.644 4.340 -0.001 0.000 0.286 96 R C 1.140 177.418 176.300 -0.037 0.000 0.999 96 R CA -0.610 55.570 56.100 0.133 0.000 0.993 96 R CB 1.467 31.797 30.300 0.049 0.000 1.084 96 R HN 0.798 nan 8.270 nan 0.000 0.487 97 E N 1.723 121.723 120.200 -0.333 0.000 2.171 97 E HA -0.177 4.173 4.350 -0.001 0.000 0.197 97 E C 1.457 177.741 176.600 -0.528 0.000 0.997 97 E CA 1.584 57.374 56.400 -1.016 0.000 0.810 97 E CB -0.059 29.212 29.700 -0.715 0.000 0.738 97 E HN 0.880 nan 8.360 nan 0.000 0.467 98 G N -0.157 108.495 108.800 -0.247 0.000 2.848 98 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.208 98 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.208 98 G C 0.821 175.670 174.900 -0.085 0.000 1.152 98 G CA 0.270 45.285 45.100 -0.140 0.000 0.789 98 G HN 0.191 nan 8.290 nan 0.000 0.531 99 D N 0.460 120.819 120.400 -0.068 0.000 2.234 99 D HA 0.137 4.776 4.640 -0.001 0.000 0.205 99 D C 1.390 177.696 176.300 0.010 0.000 0.962 99 D CA 1.214 55.212 54.000 -0.004 0.000 0.855 99 D CB 0.637 41.465 40.800 0.046 0.000 0.951 99 D HN 0.374 nan 8.370 nan 0.000 0.500 100 G N -1.297 107.499 108.800 -0.007 0.000 2.576 100 G HA2 0.429 4.388 3.960 -0.001 0.000 0.290 100 G HA3 0.429 4.388 3.960 -0.001 0.000 0.290 100 G C 0.013 174.916 174.900 0.005 0.000 1.442 100 G CA 0.003 45.116 45.100 0.022 0.000 0.792 100 G HN -0.032 nan 8.290 nan 0.000 0.491 101 A N -0.861 121.974 122.820 0.025 0.000 2.119 101 A HA 0.490 4.809 4.320 -0.001 0.000 0.216 101 A C 1.420 179.045 177.584 0.067 0.000 1.152 101 A CA 2.108 54.159 52.037 0.023 0.000 0.708 101 A CB -0.434 18.576 19.000 0.017 0.000 0.805 101 A HN 1.856 nan 8.150 nan 0.000 0.460 102 T N -6.416 108.201 114.554 0.106 0.000 2.896 102 T HA 0.528 4.878 4.350 -0.001 0.000 0.297 102 T C -2.549 172.279 174.700 0.213 0.000 1.108 102 T CA -1.608 60.575 62.100 0.139 0.000 1.004 102 T CB 1.775 70.682 68.868 0.065 0.000 1.159 102 T HN -0.163 nan 8.240 nan 0.000 0.499 103 P HA -0.165 nan 4.420 nan 0.000 0.216 103 P C 1.619 178.995 177.300 0.128 0.000 1.154 103 P CA 1.105 64.281 63.100 0.127 0.000 0.865 103 P CB 0.091 31.754 31.700 -0.062 0.000 0.789 104 R N 0.268 120.797 120.500 0.047 0.000 2.066 104 R HA -0.169 4.171 4.340 -0.001 0.000 0.232 104 R C 2.267 178.653 176.300 0.144 0.000 1.131 104 R CA 1.773 57.893 56.100 0.033 0.000 0.955 104 R CB -0.637 29.631 30.300 -0.053 0.000 0.851 104 R HN 0.155 nan 8.270 nan 0.000 0.432 105 E N -0.147 120.125 120.200 0.119 0.000 2.077 105 E HA -0.178 4.171 4.350 -0.001 0.000 0.193 105 E C 1.773 178.468 176.600 0.158 0.000 0.989 105 E CA 1.175 57.647 56.400 0.119 0.000 0.800 105 E CB -0.090 29.659 29.700 0.081 0.000 0.746 105 E HN 0.479 nan 8.360 nan 0.000 0.452 106 A N 0.635 123.580 122.820 0.209 0.000 1.902 106 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 106 A C 1.981 179.714 177.584 0.248 0.000 1.181 106 A CA 1.203 53.380 52.037 0.234 0.000 0.623 106 A CB -0.874 18.368 19.000 0.402 0.000 0.818 106 A HN 0.501 nan 8.150 nan 0.000 0.443 107 F N 0.659 120.703 119.950 0.158 0.000 2.069 107 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 107 F C 1.961 177.849 175.800 0.147 0.000 1.113 107 F CA 1.981 60.079 58.000 0.163 0.000 1.214 107 F CB -0.261 38.834 39.000 0.158 0.000 0.978 107 F HN 0.146 nan 8.300 nan 0.000 0.474 108 L N 0.055 121.478 121.223 0.333 0.000 2.046 108 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 108 L C 2.498 179.389 176.870 0.036 0.000 1.077 108 L CA 1.627 56.591 54.840 0.207 0.000 0.747 108 L CB -0.699 41.502 42.059 0.237 0.000 0.896 108 L HN 0.107 nan 8.230 nan 0.000 0.432 109 K N -0.168 120.260 120.400 0.046 0.000 2.062 109 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 109 K C 2.147 178.731 176.600 -0.027 0.000 1.051 109 K CA 1.125 57.419 56.287 0.011 0.000 0.941 109 K CB -0.378 32.138 32.500 0.028 0.000 0.719 109 K HN 0.364 nan 8.250 nan 0.000 0.440 110 G N 1.861 110.643 108.800 -0.030 0.000 2.422 110 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 110 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 110 G C 1.451 176.270 174.900 -0.136 0.000 1.146 110 G CA 0.605 45.674 45.100 -0.051 0.000 0.769 110 G HN 0.178 nan 8.290 nan 0.000 0.547 111 L N 0.697 121.755 121.223 -0.274 0.000 1.990 111 L HA -0.087 4.253 4.340 -0.001 0.000 0.213 111 L C 2.587 179.334 176.870 -0.204 0.000 1.072 111 L CA 2.874 57.510 54.840 -0.340 0.000 0.755 111 L CB -0.707 41.036 42.059 -0.525 0.000 0.889 111 L HN 0.435 nan 8.230 nan 0.000 0.432 112 E N -0.558 119.555 120.200 -0.145 0.000 2.031 112 E HA -0.303 4.046 4.350 -0.001 0.000 0.193 112 E C 2.456 179.018 176.600 -0.063 0.000 0.994 112 E CA 1.322 57.667 56.400 -0.091 0.000 0.800 112 E CB -0.255 29.412 29.700 -0.054 0.000 0.752 112 E HN 0.524 nan 8.360 nan 0.000 0.447 113 R N 0.766 121.237 120.500 -0.048 0.000 2.080 113 R HA -0.211 4.129 4.340 -0.001 0.000 0.236 113 R C 2.479 178.766 176.300 -0.021 0.000 1.137 113 R CA 1.887 57.972 56.100 -0.025 0.000 0.943 113 R CB -0.436 29.857 30.300 -0.012 0.000 0.846 113 R HN 0.191 nan 8.270 nan 0.000 0.431 114 E N 0.403 120.586 120.200 -0.028 0.000 2.086 114 E HA -0.219 4.130 4.350 -0.001 0.000 0.205 114 E C 1.876 178.462 176.600 -0.024 0.000 1.027 114 E CA 2.278 58.669 56.400 -0.015 0.000 0.830 114 E CB -0.208 29.474 29.700 -0.030 0.000 0.751 114 E HN 0.307 nan 8.360 nan 0.000 0.456 115 V N 1.942 121.826 119.914 -0.051 0.000 2.307 115 V HA -0.234 3.885 4.120 -0.001 0.000 0.245 115 V C 2.204 178.276 176.094 -0.035 0.000 1.045 115 V CA 1.971 64.239 62.300 -0.054 0.000 1.024 115 V CB -0.677 31.102 31.823 -0.073 0.000 0.651 115 V HN 0.240 nan 8.190 nan 0.000 0.449 116 N N 0.081 118.764 118.700 -0.029 0.000 2.309 116 N HA -0.143 4.596 4.740 -0.001 0.000 0.182 116 N C 1.779 177.284 175.510 -0.007 0.000 1.018 116 N CA 1.014 54.053 53.050 -0.020 0.000 0.876 116 N CB -0.228 38.248 38.487 -0.019 0.000 0.972 116 N HN 0.598 nan 8.380 nan 0.000 0.434 117 E N 0.446 120.648 120.200 0.003 0.000 2.204 117 E HA -0.108 4.242 4.350 -0.001 0.000 0.194 117 E C 1.229 177.850 176.600 0.036 0.000 0.989 117 E CA 0.756 57.170 56.400 0.024 0.000 0.824 117 E CB 0.158 29.880 29.700 0.037 0.000 0.756 117 E HN 0.448 nan 8.360 nan 0.000 0.477 118 E N -0.024 120.183 120.200 0.011 0.000 2.201 118 E HA 0.026 4.375 4.350 -0.001 0.000 0.193 118 E C 0.755 177.352 176.600 -0.005 0.000 0.957 118 E CA 0.489 56.886 56.400 -0.005 0.000 0.858 118 E CB 1.033 30.677 29.700 -0.094 0.000 0.816 118 E HN 0.091 nan 8.360 nan 0.000 0.475 119 V N -0.574 119.332 119.914 -0.013 0.000 3.049 119 V HA 0.471 4.590 4.120 -0.001 0.000 0.309 119 V C -1.227 174.828 176.094 -0.065 0.000 1.148 119 V CA -1.254 61.035 62.300 -0.019 0.000 0.990 119 V CB 2.399 34.265 31.823 0.071 0.000 1.039 119 V HN -0.208 nan 8.190 nan 0.000 0.430 120 D N 2.501 122.807 120.400 -0.157 0.000 2.396 120 D HA 0.598 5.238 4.640 -0.001 0.000 0.225 120 D C -0.291 175.955 176.300 -0.091 0.000 1.121 120 D CA 0.130 54.066 54.000 -0.106 0.000 0.853 120 D CB 1.152 41.883 40.800 -0.114 0.000 1.043 120 D HN 1.138 nan 8.370 nan 0.000 0.500 121 V N 0.651 120.572 119.914 0.011 0.000 3.114 121 V HA 0.728 4.848 4.120 -0.001 0.000 0.308 121 V C -0.680 175.461 176.094 0.079 0.000 1.168 121 V CA -0.934 61.357 62.300 -0.014 0.000 1.015 121 V CB 1.910 33.718 31.823 -0.025 0.000 1.050 121 V HN 0.337 nan 8.190 nan 0.000 0.433 122 S N 3.047 118.772 115.700 0.041 0.000 2.669 122 S HA 0.696 5.165 4.470 -0.001 0.000 0.315 122 S C -0.821 173.778 174.600 -0.001 0.000 1.106 122 S CA -0.588 57.652 58.200 0.067 0.000 1.107 122 S CB -0.049 63.249 63.200 0.163 0.000 0.990 122 S HN 0.737 nan 8.310 nan 0.000 0.471 123 L N 5.480 126.704 121.223 0.001 0.000 2.282 123 L HA 0.534 4.874 4.340 -0.001 0.000 0.288 123 L C 1.208 178.081 176.870 0.005 0.000 1.033 123 L CA -0.862 53.973 54.840 -0.008 0.000 0.807 123 L CB 1.406 43.457 42.059 -0.014 0.000 1.209 123 L HN 0.586 nan 8.230 nan 0.000 0.423 124 R N 1.223 121.727 120.500 0.007 0.000 2.124 124 R HA 0.029 4.369 4.340 -0.001 0.000 0.215 124 R C 0.211 176.529 176.300 0.029 0.000 1.145 124 R CA 1.043 57.154 56.100 0.018 0.000 0.898 124 R CB 0.059 30.370 30.300 0.018 0.000 0.790 124 R HN 0.536 nan 8.270 nan 0.000 0.458 125 E N 1.174 121.396 120.200 0.036 0.000 2.197 125 E HA 0.178 4.527 4.350 -0.001 0.000 0.281 125 E C -0.746 175.887 176.600 0.056 0.000 0.995 125 E CA -0.256 56.177 56.400 0.054 0.000 0.808 125 E CB 1.203 30.939 29.700 0.061 0.000 1.093 125 E HN 0.194 nan 8.360 nan 0.000 0.394 126 L N 3.300 124.564 121.223 0.068 0.000 2.260 126 L HA 0.211 4.550 4.340 -0.001 0.000 0.289 126 L C 0.372 177.351 176.870 0.182 0.000 1.057 126 L CA -0.049 54.850 54.840 0.099 0.000 0.811 126 L CB 0.651 42.705 42.059 -0.009 0.000 1.184 126 L HN 0.475 nan 8.230 nan 0.000 0.429 127 E N 4.232 124.540 120.200 0.180 0.000 2.081 127 E HA 0.149 4.499 4.350 -0.001 0.000 0.276 127 E C -1.009 175.650 176.600 0.098 0.000 0.950 127 E CA -0.812 55.659 56.400 0.118 0.000 0.776 127 E CB 1.007 30.731 29.700 0.041 0.000 1.094 127 E HN 0.333 nan 8.360 nan 0.000 0.402 128 F N 5.690 125.510 119.950 -0.218 0.000 2.504 128 F HA 0.107 4.634 4.527 -0.001 0.000 0.369 128 F C 0.159 175.712 175.800 -0.411 0.000 1.082 128 F CA 0.077 57.655 58.000 -0.703 0.000 1.216 128 F CB 0.500 38.817 39.000 -1.138 0.000 1.108 128 F HN 0.566 nan 8.300 nan 0.000 0.554 129 L N 4.741 125.339 121.223 -1.042 0.000 2.286 129 L HA 0.451 4.790 4.340 -0.001 0.000 0.203 129 L C 1.266 177.672 176.870 -0.772 0.000 1.068 129 L CA 0.534 54.982 54.840 -0.652 0.000 0.811 129 L CB -0.568 41.253 42.059 -0.396 0.000 0.989 129 L HN 0.862 nan 8.230 nan 0.000 0.467 130 G N -0.445 107.541 108.800 -1.356 0.000 2.368 130 G HA2 0.221 4.180 3.960 -0.001 0.000 0.269 130 G HA3 0.221 4.180 3.960 -0.001 0.000 0.269 130 G C -1.873 172.539 174.900 -0.813 0.000 1.291 130 G CA -0.843 43.575 45.100 -1.136 0.000 0.903 130 G HN -0.111 nan 8.290 nan 0.000 0.483 131 L N 0.519 121.302 121.223 -0.734 0.000 2.334 131 L HA 0.676 5.015 4.340 -0.001 0.000 0.276 131 L C -0.401 176.321 176.870 -0.247 0.000 1.014 131 L CA -0.877 53.694 54.840 -0.448 0.000 0.815 131 L CB 1.923 43.763 42.059 -0.366 0.000 1.268 131 L HN 0.385 nan 8.230 nan 0.000 0.428 132 I N 2.502 122.898 120.570 -0.290 0.000 2.362 132 I HA 0.302 4.472 4.170 -0.001 0.000 0.289 132 I C -0.593 175.302 176.117 -0.370 0.000 0.994 132 I CA -0.317 60.760 61.300 -0.373 0.000 1.158 132 I CB 1.704 39.118 38.000 -0.977 0.000 1.315 132 I HN 0.514 nan 8.210 nan 0.000 0.451 133 N N 4.760 123.330 118.700 -0.216 0.000 2.577 133 N HA 0.376 5.115 4.740 -0.001 0.000 0.275 133 N C -1.244 174.154 175.510 -0.187 0.000 1.091 133 N CA -0.378 52.493 53.050 -0.298 0.000 0.843 133 N CB 1.332 39.416 38.487 -0.671 0.000 1.295 133 N HN 0.623 nan 8.380 nan 0.000 0.530 134 S N 0.967 116.668 115.700 0.002 0.000 2.542 134 S HA 0.572 5.042 4.470 -0.001 0.000 0.293 134 S C 0.172 174.804 174.600 0.053 0.000 1.089 134 S CA -0.572 57.658 58.200 0.050 0.000 0.961 134 S CB 1.454 64.744 63.200 0.150 0.000 1.062 134 S HN 0.450 nan 8.310 nan 0.000 0.483 135 S N -0.729 114.983 115.700 0.020 0.000 2.663 135 S HA 0.116 4.585 4.470 -0.001 0.000 0.243 135 S C 1.124 175.725 174.600 0.001 0.000 1.009 135 S CA 0.207 58.409 58.200 0.004 0.000 0.988 135 S CB -0.659 62.537 63.200 -0.007 0.000 0.896 135 S HN 0.945 nan 8.310 nan 0.000 0.502 136 T N -0.217 114.344 114.554 0.011 0.000 3.113 136 T HA 0.174 4.524 4.350 -0.001 0.000 0.256 136 T C 0.884 175.571 174.700 -0.021 0.000 1.131 136 T CA 0.791 62.892 62.100 0.001 0.000 1.074 136 T CB -0.483 68.395 68.868 0.016 0.000 0.944 136 T HN 0.643 nan 8.240 nan 0.000 0.516 137 T N -2.203 112.325 114.554 -0.043 0.000 2.864 137 T HA 0.472 4.821 4.350 -0.001 0.000 0.299 137 T C 0.448 175.090 174.700 -0.097 0.000 1.166 137 T CA -0.919 61.136 62.100 -0.075 0.000 1.007 137 T CB 2.184 70.990 68.868 -0.103 0.000 1.219 137 T HN -0.020 nan 8.240 nan 0.000 0.506 138 E N 0.144 120.277 120.200 -0.111 0.000 2.058 138 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 138 E C 2.080 178.574 176.600 -0.177 0.000 0.997 138 E CA 1.487 57.808 56.400 -0.131 0.000 0.801 138 E CB -0.278 29.333 29.700 -0.147 0.000 0.746 138 E HN 0.477 nan 8.360 nan 0.000 0.450 139 V N 0.904 120.673 119.914 -0.242 0.000 2.307 139 V HA -0.242 3.878 4.120 -0.001 0.000 0.245 139 V C 2.312 178.129 176.094 -0.462 0.000 1.045 139 V CA 1.801 63.853 62.300 -0.413 0.000 1.024 139 V CB -0.471 31.064 31.823 -0.480 0.000 0.651 139 V HN 0.193 nan 8.190 nan 0.000 0.449 140 S N -0.250 115.265 115.700 -0.308 0.000 2.374 140 S HA -0.240 4.229 4.470 -0.001 0.000 0.227 140 S C 2.049 176.639 174.600 -0.016 0.000 1.037 140 S CA 1.640 59.755 58.200 -0.143 0.000 1.024 140 S CB -0.376 62.802 63.200 -0.037 0.000 0.861 140 S HN 0.535 nan 8.310 nan 0.000 0.456 141 R N 0.687 121.160 120.500 -0.045 0.000 2.237 141 R HA -0.037 4.303 4.340 -0.001 0.000 0.219 141 R C 1.829 178.138 176.300 0.014 0.000 1.080 141 R CA 1.302 57.395 56.100 -0.010 0.000 0.995 141 R CB -0.303 29.985 30.300 -0.021 0.000 0.875 141 R HN 0.508 nan 8.270 nan 0.000 0.462 142 V N -3.293 116.635 119.914 0.022 0.000 3.483 142 V HA 0.201 4.321 4.120 -0.001 0.000 0.301 142 V C 0.250 176.505 176.094 0.269 0.000 1.389 142 V CA -0.171 62.193 62.300 0.106 0.000 1.101 142 V CB -0.361 31.521 31.823 0.097 0.000 0.971 142 V HN 0.122 nan 8.190 nan 0.000 0.434 143 H N 0.680 119.771 119.070 0.035 0.000 2.495 143 H HA 0.651 5.206 4.556 -0.001 0.000 0.348 143 H C -1.395 174.050 175.328 0.195 0.000 1.113 143 H CA -0.860 55.257 56.048 0.116 0.000 1.195 143 H CB 2.834 32.620 29.762 0.041 0.000 1.521 143 H HN 0.260 nan 8.280 nan 0.000 0.509 144 L N 2.811 124.157 121.223 0.205 0.000 2.298 144 L HA 0.450 4.789 4.340 -0.001 0.000 0.284 144 L C 0.011 176.928 176.870 0.079 0.000 1.013 144 L CA -0.206 54.638 54.840 0.007 0.000 0.824 144 L CB 1.126 43.077 42.059 -0.180 0.000 1.221 144 L HN 0.722 nan 8.230 nan 0.000 0.418 145 G N 3.962 112.586 108.800 -0.294 0.000 2.356 145 G HA2 0.600 4.559 3.960 -0.001 0.000 0.298 145 G HA3 0.600 4.559 3.960 -0.001 0.000 0.298 145 G C -0.882 173.879 174.900 -0.232 0.000 1.145 145 G CA -0.172 44.632 45.100 -0.493 0.000 0.850 145 G HN 0.978 nan 8.290 nan 0.000 0.487 146 A N 2.605 125.470 122.820 0.074 0.000 2.322 146 A HA 0.551 4.871 4.320 -0.001 0.000 0.327 146 A C -0.466 177.193 177.584 0.126 0.000 1.394 146 A CA -0.554 51.549 52.037 0.110 0.000 0.921 146 A CB 0.817 20.158 19.000 0.568 0.000 1.153 146 A HN 0.768 nan 8.150 nan 0.000 0.523 147 L N 3.389 124.490 121.223 -0.204 0.000 2.290 147 L HA 0.723 5.063 4.340 -0.001 0.000 0.284 147 L C -1.213 175.390 176.870 -0.444 0.000 1.078 147 L CA 0.085 54.843 54.840 -0.137 0.000 0.815 147 L CB -0.257 41.720 42.059 -0.137 0.000 1.162 147 L HN 0.527 nan 8.230 nan 0.000 0.435 148 F N 4.908 124.850 119.950 -0.013 0.000 2.561 148 F HA 0.536 5.063 4.527 -0.000 0.000 0.321 148 F C -0.534 175.223 175.800 -0.073 0.000 1.065 148 F CA -0.926 57.046 58.000 -0.047 0.000 0.934 148 F CB 1.753 40.763 39.000 0.017 0.000 1.215 148 F HN 0.278 nan 8.300 nan 0.000 0.471 149 L N 2.124 123.412 121.223 0.108 0.000 2.280 149 L HA 0.757 5.096 4.340 -0.001 0.000 0.287 149 L C -0.240 176.676 176.870 0.078 0.000 1.023 149 L CA -0.248 54.624 54.840 0.053 0.000 0.819 149 L CB 0.844 42.907 42.059 0.007 0.000 1.212 149 L HN 0.620 nan 8.230 nan 0.000 0.420 150 G N 5.503 114.328 108.800 0.042 0.000 2.384 150 G HA2 0.509 4.468 3.960 -0.001 0.000 0.316 150 G HA3 0.509 4.468 3.960 -0.001 0.000 0.316 150 G C -0.576 174.325 174.900 0.003 0.000 1.160 150 G CA -0.674 44.438 45.100 0.020 0.000 0.936 150 G HN 0.604 nan 8.290 nan 0.000 0.455 151 R N 1.488 121.995 120.500 0.011 0.000 2.407 151 R HA 0.740 5.079 4.340 -0.001 0.000 0.303 151 R C 0.379 176.668 176.300 -0.019 0.000 0.981 151 R CA -0.033 56.065 56.100 -0.003 0.000 0.905 151 R CB 1.977 32.285 30.300 0.015 0.000 1.099 151 R HN 0.715 nan 8.270 nan 0.000 0.459 152 G N 1.542 110.315 108.800 -0.044 0.000 2.450 152 G HA2 0.159 4.118 3.960 -0.001 0.000 0.273 152 G HA3 0.159 4.118 3.960 -0.001 0.000 0.273 152 G C -1.716 173.113 174.900 -0.118 0.000 1.221 152 G CA -0.653 44.409 45.100 -0.063 0.000 0.900 152 G HN 0.308 nan 8.290 nan 0.000 0.483 153 K N 0.011 120.293 120.400 -0.197 0.000 2.235 153 K HA 0.684 5.003 4.320 -0.001 0.000 0.266 153 K C -1.494 174.767 176.600 -0.565 0.000 0.980 153 K CA -0.723 55.323 56.287 -0.402 0.000 0.849 153 K CB 1.092 33.276 32.500 -0.528 0.000 1.098 153 K HN 0.370 nan 8.250 nan 0.000 0.445 154 F N 5.200 124.768 119.950 -0.635 0.000 2.420 154 F HA 0.362 4.888 4.527 -0.001 0.000 0.342 154 F C -0.449 174.900 175.800 -0.751 0.000 1.113 154 F CA -0.495 57.147 58.000 -0.596 0.000 1.059 154 F CB 0.579 39.310 39.000 -0.447 0.000 1.128 154 F HN 0.616 nan 8.300 nan 0.000 0.475 155 F N 1.953 121.248 119.950 -1.092 0.000 2.480 155 F HA 0.302 4.828 4.527 -0.001 0.000 0.280 155 F C 0.847 175.998 175.800 -1.081 0.000 1.002 155 F CA 0.707 58.236 58.000 -0.784 0.000 1.325 155 F CB -0.314 38.409 39.000 -0.461 0.000 1.134 155 F HN 0.485 nan 8.300 nan 0.000 0.646 156 S N -0.896 114.052 115.700 -1.253 0.000 2.636 156 S HA 0.530 4.999 4.470 -0.001 0.000 0.266 156 S C -1.154 173.116 174.600 -0.549 0.000 1.147 156 S CA -0.799 56.888 58.200 -0.854 0.000 0.815 156 S CB 0.980 64.046 63.200 -0.223 0.000 1.119 156 S HN 0.354 nan 8.310 nan 0.000 0.470 157 V N 0.356 120.227 119.914 -0.071 0.000 2.686 157 V HA 0.683 4.802 4.120 -0.001 0.000 0.295 157 V C 1.165 177.317 176.094 0.095 0.000 1.057 157 V CA -0.408 61.960 62.300 0.115 0.000 1.012 157 V CB 1.003 33.024 31.823 0.330 0.000 1.006 157 V HN 0.920 nan 8.190 nan 0.000 0.477 158 K N 1.894 122.346 120.400 0.087 0.000 2.025 158 K HA 0.040 4.360 4.320 -0.001 0.000 0.207 158 K C 0.910 177.585 176.600 0.126 0.000 1.049 158 K CA 1.522 57.856 56.287 0.078 0.000 0.933 158 K CB -0.226 32.312 32.500 0.065 0.000 0.714 158 K HN 0.918 nan 8.250 nan 0.000 0.438 159 E N 0.524 120.849 120.200 0.208 0.000 2.103 159 E HA 0.115 4.464 4.350 -0.001 0.000 0.254 159 E C -0.038 176.705 176.600 0.239 0.000 0.940 159 E CA -0.148 56.373 56.400 0.202 0.000 0.771 159 E CB 0.895 30.714 29.700 0.199 0.000 1.153 159 E HN 0.063 nan 8.360 nan 0.000 0.428 160 K N 0.963 121.478 120.400 0.191 0.000 2.439 160 K HA -0.067 4.252 4.320 -0.001 0.000 0.197 160 K C 0.176 176.854 176.600 0.129 0.000 1.041 160 K CA 0.710 57.120 56.287 0.205 0.000 0.970 160 K CB 0.237 32.847 32.500 0.185 0.000 0.773 160 K HN 0.250 nan 8.250 nan 0.000 0.479 161 D N 0.153 120.599 120.400 0.077 0.000 2.342 161 D HA 0.086 4.725 4.640 -0.001 0.000 0.221 161 D C 1.046 177.317 176.300 -0.049 0.000 1.101 161 D CA 0.331 54.343 54.000 0.019 0.000 0.837 161 D CB 0.426 41.234 40.800 0.013 0.000 0.938 161 D HN 0.112 nan 8.370 nan 0.000 0.508 162 L N -1.375 119.796 121.223 -0.086 0.000 2.717 162 L HA 0.263 4.602 4.340 -0.001 0.000 0.239 162 L C -0.396 176.040 176.870 -0.723 0.000 1.086 162 L CA 0.352 54.950 54.840 -0.404 0.000 0.897 162 L CB 0.752 42.525 42.059 -0.477 0.000 1.214 162 L HN -0.156 nan 8.230 nan 0.000 0.508 163 F N -0.844 119.171 119.950 0.109 0.000 2.601 163 F HA 0.475 5.002 4.527 -0.001 0.000 0.309 163 F C -0.062 175.836 175.800 0.162 0.000 1.089 163 F CA -0.941 57.140 58.000 0.135 0.000 0.940 163 F CB 1.646 40.747 39.000 0.168 0.000 1.273 163 F HN -0.330 nan 8.300 nan 0.000 0.450 164 E N 2.359 122.756 120.200 0.328 0.000 2.232 164 E HA 0.517 4.866 4.350 -0.001 0.000 0.264 164 E C -1.543 175.229 176.600 0.288 0.000 0.973 164 E CA -0.581 55.942 56.400 0.206 0.000 0.849 164 E CB 1.435 31.168 29.700 0.054 0.000 1.198 164 E HN 0.540 nan 8.360 nan 0.000 0.407 165 W N 1.040 122.416 121.300 0.127 0.000 3.029 165 W HA 0.756 5.416 4.660 -0.000 0.000 0.339 165 W C -1.011 175.498 176.519 -0.018 0.000 1.198 165 W CA -0.741 56.619 57.345 0.026 0.000 1.148 165 W CB 0.877 30.332 29.460 -0.009 0.000 1.451 165 W HN 0.455 nan 8.180 nan 0.000 0.564 166 E N 1.329 121.640 120.200 0.184 0.000 2.343 166 E HA 0.428 4.778 4.350 -0.001 0.000 0.278 166 E C -1.551 175.080 176.600 0.051 0.000 0.910 166 E CA -0.924 55.492 56.400 0.026 0.000 0.757 166 E CB 3.248 32.872 29.700 -0.127 0.000 1.218 166 E HN 0.378 nan 8.360 nan 0.000 0.435 167 L N 4.756 126.026 121.223 0.078 0.000 2.265 167 L HA 0.520 4.859 4.340 -0.001 0.000 0.289 167 L C -0.125 176.669 176.870 -0.126 0.000 1.033 167 L CA -0.566 54.233 54.840 -0.069 0.000 0.814 167 L CB 0.561 42.610 42.059 -0.016 0.000 1.203 167 L HN 0.426 nan 8.230 nan 0.000 0.423 168 I N -0.092 120.343 120.570 -0.225 0.000 2.562 168 I HA 0.487 4.657 4.170 -0.001 0.000 0.301 168 I C -0.302 175.712 176.117 -0.172 0.000 1.003 168 I CA -1.007 60.155 61.300 -0.229 0.000 1.127 168 I CB 1.507 39.248 38.000 -0.432 0.000 1.304 168 I HN 0.456 nan 8.210 nan 0.000 0.446 169 K N 2.884 123.213 120.400 -0.117 0.000 2.414 169 K HA 0.084 4.404 4.320 -0.001 0.000 0.272 169 K C 0.635 177.166 176.600 -0.114 0.000 0.993 169 K CA -0.462 55.761 56.287 -0.107 0.000 0.964 169 K CB 0.973 33.431 32.500 -0.071 0.000 0.925 169 K HN 0.530 nan 8.250 nan 0.000 0.487 170 L N 3.059 124.197 121.223 -0.141 0.000 2.127 170 L HA -0.196 4.143 4.340 -0.001 0.000 0.211 170 L C 2.214 179.042 176.870 -0.070 0.000 1.089 170 L CA 1.760 56.519 54.840 -0.136 0.000 0.757 170 L CB -0.536 41.383 42.059 -0.233 0.000 0.899 170 L HN 0.738 nan 8.230 nan 0.000 0.434 171 E N -0.825 119.339 120.200 -0.059 0.000 2.516 171 E HA -0.197 4.152 4.350 -0.001 0.000 0.199 171 E C 1.083 177.685 176.600 0.003 0.000 1.069 171 E CA 0.887 57.273 56.400 -0.024 0.000 0.876 171 E CB -0.196 29.488 29.700 -0.026 0.000 0.843 171 E HN 0.645 nan 8.360 nan 0.000 0.530 172 E N 0.128 120.336 120.200 0.013 0.000 2.476 172 E HA 0.032 4.381 4.350 -0.001 0.000 0.199 172 E C 1.658 178.350 176.600 0.153 0.000 1.021 172 E CA -0.194 56.256 56.400 0.084 0.000 0.907 172 E CB 0.163 29.927 29.700 0.107 0.000 0.974 172 E HN 0.101 nan 8.360 nan 0.000 0.489 173 L N 1.819 123.078 121.223 0.060 0.000 2.141 173 L HA -0.125 4.215 4.340 -0.001 0.000 0.209 173 L C 2.198 179.136 176.870 0.113 0.000 1.094 173 L CA 1.800 56.679 54.840 0.066 0.000 0.763 173 L CB -0.222 41.833 42.059 -0.007 0.000 0.908 173 L HN 0.059 nan 8.230 nan 0.000 0.437 174 E N -0.236 120.008 120.200 0.074 0.000 2.085 174 E HA -0.330 4.019 4.350 -0.001 0.000 0.194 174 E C 2.249 178.883 176.600 0.058 0.000 0.994 174 E CA 1.649 58.082 56.400 0.056 0.000 0.801 174 E CB -0.160 29.559 29.700 0.032 0.000 0.743 174 E HN 0.551 nan 8.360 nan 0.000 0.453 175 K N -0.253 120.180 120.400 0.054 0.000 2.020 175 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 175 K C 1.970 178.536 176.600 -0.057 0.000 1.050 175 K CA 1.934 58.207 56.287 -0.023 0.000 0.929 175 K CB -0.344 32.113 32.500 -0.071 0.000 0.714 175 K HN 0.131 nan 8.250 nan 0.000 0.443 176 F N 1.350 121.268 119.950 -0.054 0.000 2.171 176 F HA -0.205 4.322 4.527 -0.001 0.000 0.300 176 F C 2.810 178.617 175.800 0.012 0.000 1.090 176 F CA 1.564 59.529 58.000 -0.058 0.000 1.293 176 F CB -0.416 38.495 39.000 -0.148 0.000 1.013 176 F HN 0.242 nan 8.300 nan 0.000 0.486 177 S N -0.150 115.658 115.700 0.181 0.000 2.419 177 S HA -0.128 4.341 4.470 -0.001 0.000 0.233 177 S C 2.345 176.997 174.600 0.087 0.000 1.016 177 S CA 1.104 59.377 58.200 0.122 0.000 0.974 177 S CB -1.353 61.896 63.200 0.082 0.000 0.786 177 S HN 0.361 nan 8.310 nan 0.000 0.492 178 G N 1.191 110.026 108.800 0.057 0.000 2.448 178 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.219 178 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.219 178 G C 1.334 176.256 174.900 0.036 0.000 1.127 178 G CA 1.087 46.206 45.100 0.031 0.000 0.766 178 G HN 1.103 nan 8.290 nan 0.000 0.552 179 V N -3.143 116.807 119.914 0.061 0.000 3.528 179 V HA 0.510 4.629 4.120 -0.001 0.000 0.294 179 V C 0.931 177.099 176.094 0.122 0.000 1.404 179 V CA -0.253 62.093 62.300 0.076 0.000 1.065 179 V CB -0.287 31.586 31.823 0.083 0.000 0.904 179 V HN 0.166 nan 8.190 nan 0.000 0.435 180 M N 0.908 120.594 119.600 0.143 0.000 2.369 180 M HA 0.601 5.080 4.480 -0.001 0.000 0.291 180 M C -0.087 176.279 176.300 0.110 0.000 1.178 180 M CA -0.048 55.347 55.300 0.158 0.000 0.996 180 M CB 1.606 34.323 32.600 0.195 0.000 1.472 180 M HN 0.271 nan 8.290 nan 0.000 0.496 181 E N -0.932 119.334 120.200 0.110 0.000 2.445 181 E HA 0.624 4.973 4.350 -0.001 0.000 0.273 181 E C -0.129 176.534 176.600 0.106 0.000 0.961 181 E CA -0.484 55.967 56.400 0.086 0.000 0.807 181 E CB 1.967 31.700 29.700 0.055 0.000 1.362 181 E HN 0.852 nan 8.360 nan 0.000 0.453 182 G N 0.633 109.491 108.800 0.096 0.000 2.596 182 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.295 182 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.295 182 G C 0.271 175.327 174.900 0.259 0.000 1.240 182 G CA 0.589 45.767 45.100 0.130 0.000 0.985 182 G HN 0.599 nan 8.290 nan 0.000 0.555 183 W N 1.107 122.377 121.300 -0.050 0.000 2.402 183 W HA 0.106 4.765 4.660 -0.001 0.000 0.286 183 W C 3.181 179.723 176.519 0.038 0.000 1.221 183 W CA 1.489 58.768 57.345 -0.110 0.000 1.257 183 W CB -1.301 27.901 29.460 -0.429 0.000 1.120 183 W HN 0.421 nan 8.180 nan 0.000 0.551 184 S N -0.033 115.874 115.700 0.345 0.000 2.356 184 S HA -0.219 4.250 4.470 -0.001 0.000 0.223 184 S C 1.872 176.588 174.600 0.192 0.000 1.032 184 S CA 1.730 60.108 58.200 0.296 0.000 1.005 184 S CB -0.331 63.020 63.200 0.253 0.000 0.867 184 S HN 0.281 nan 8.310 nan 0.000 0.449 185 K N 0.766 121.262 120.400 0.160 0.000 2.057 185 K HA -0.010 4.309 4.320 -0.001 0.000 0.207 185 K C 1.980 178.626 176.600 0.077 0.000 1.049 185 K CA 1.150 57.504 56.287 0.111 0.000 0.931 185 K CB -0.227 32.333 32.500 0.099 0.000 0.714 185 K HN 0.299 nan 8.250 nan 0.000 0.440 186 I N 0.450 121.070 120.570 0.083 0.000 2.202 186 I HA -0.263 3.906 4.170 -0.001 0.000 0.242 186 I C 2.224 178.317 176.117 -0.041 0.000 1.091 186 I CA 1.077 62.392 61.300 0.025 0.000 1.368 186 I CB -0.168 37.844 38.000 0.020 0.000 1.058 186 I HN 0.114 nan 8.210 nan 0.000 0.410 187 S N 0.719 116.422 115.700 0.004 0.000 2.368 187 S HA -0.165 4.304 4.470 -0.001 0.000 0.225 187 S C 2.275 176.839 174.600 -0.059 0.000 1.030 187 S CA 1.281 59.458 58.200 -0.037 0.000 0.999 187 S CB -0.397 62.890 63.200 0.144 0.000 0.844 187 S HN 0.537 nan 8.310 nan 0.000 0.459 188 A N 1.752 124.575 122.820 0.006 0.000 1.883 188 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 188 A C 2.378 179.945 177.584 -0.029 0.000 1.186 188 A CA 1.885 53.924 52.037 0.004 0.000 0.624 188 A CB -1.192 17.835 19.000 0.045 0.000 0.822 188 A HN 0.532 nan 8.150 nan 0.000 0.444 189 A N -0.702 122.093 122.820 -0.041 0.000 1.902 189 A HA -0.010 4.310 4.320 -0.001 0.000 0.217 189 A C 2.250 179.755 177.584 -0.132 0.000 1.181 189 A CA 1.858 53.859 52.037 -0.059 0.000 0.623 189 A CB -0.940 18.036 19.000 -0.040 0.000 0.818 189 A HN 0.412 nan 8.150 nan 0.000 0.443 190 V N 0.167 119.935 119.914 -0.242 0.000 2.295 190 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 190 V C 2.548 178.449 176.094 -0.322 0.000 1.049 190 V CA 1.621 63.665 62.300 -0.427 0.000 1.024 190 V CB -0.654 30.658 31.823 -0.851 0.000 0.648 190 V HN 0.502 nan 8.190 nan 0.000 0.447 191 L N -0.730 120.362 121.223 -0.219 0.000 2.017 191 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 191 L C 2.478 179.351 176.870 0.005 0.000 1.073 191 L CA 1.754 56.528 54.840 -0.111 0.000 0.745 191 L CB -1.054 41.014 42.059 0.014 0.000 0.894 191 L HN 0.318 nan 8.230 nan 0.000 0.432 192 L N -0.212 121.024 121.223 0.021 0.000 2.079 192 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 192 L C 2.259 179.137 176.870 0.014 0.000 1.081 192 L CA 1.586 56.464 54.840 0.064 0.000 0.752 192 L CB -1.650 40.427 42.059 0.030 0.000 0.896 192 L HN 0.338 nan 8.230 nan 0.000 0.433 193 N N -0.567 118.092 118.700 -0.068 0.000 2.270 193 N HA -0.104 4.636 4.740 -0.001 0.000 0.181 193 N C 1.912 177.333 175.510 -0.148 0.000 1.016 193 N CA 0.611 53.609 53.050 -0.088 0.000 0.870 193 N CB -0.012 38.417 38.487 -0.097 0.000 0.979 193 N HN 0.233 nan 8.380 nan 0.000 0.431 194 L N -0.789 120.271 121.223 -0.272 0.000 2.083 194 L HA -0.081 4.258 4.340 -0.001 0.000 0.209 194 L C 0.253 176.818 176.870 -0.509 0.000 1.083 194 L CA 0.651 55.218 54.840 -0.455 0.000 0.752 194 L CB -0.260 41.379 42.059 -0.700 0.000 0.899 194 L HN 0.058 nan 8.230 nan 0.000 0.433 195 F N 0.000 119.911 119.950 -0.065 0.000 2.286 195 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 195 F CA 0.000 57.970 58.000 -0.050 0.000 1.383 195 F CB 0.000 38.969 39.000 -0.051 0.000 1.145 195 F HN 0.000 nan 8.300 nan 0.000 0.574