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 1nex_1_A DATA FIRST_RESID 4 DATA SEQUENCE SNVVLVSGEG ERFTVDKKIA ERSLLLKNYL XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XIVXPVPNVR SSVLQKVIEW AEHHRDSNFP DATA SEQUENCE XXXXXXXXXX XXVDSWDREF LKVDQEXLYE IILAANYLNI KPLLDAGCKV DATA SEQUENCE VAEXIRGRSP EEIRRTFNIV NDFTPEEEAA IR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.615 174.600 0.025 0.000 1.055 4 S CA 0.000 58.211 58.200 0.019 0.000 1.107 4 S CB 0.000 63.212 63.200 0.020 0.000 0.593 5 N N 1.446 120.163 118.700 0.030 0.000 2.432 5 N HA 0.749 5.489 4.740 -0.000 0.000 0.292 5 N C -1.166 174.371 175.510 0.045 0.000 1.193 5 N CA -0.449 52.624 53.050 0.037 0.000 0.878 5 N CB 1.898 40.408 38.487 0.038 0.000 1.252 5 N HN 0.424 nan 8.380 nan 0.000 0.520 6 V N 0.592 120.538 119.914 0.053 0.000 3.001 6 V HA 0.509 4.629 4.120 -0.000 0.000 0.314 6 V C -0.734 175.400 176.094 0.067 0.000 1.099 6 V CA -0.690 61.645 62.300 0.059 0.000 0.989 6 V CB 2.624 34.480 31.823 0.054 0.000 1.040 6 V HN 0.306 nan 8.190 nan 0.000 0.434 7 V N 4.750 124.705 119.914 0.068 0.000 2.443 7 V HA 0.480 4.600 4.120 -0.000 0.000 0.293 7 V C -0.487 175.658 176.094 0.086 0.000 1.021 7 V CA -0.477 61.874 62.300 0.085 0.000 0.848 7 V CB 1.573 33.440 31.823 0.072 0.000 0.998 7 V HN 0.573 nan 8.190 nan 0.000 0.424 8 L N 5.380 126.683 121.223 0.133 0.000 2.275 8 L HA 0.618 4.958 4.340 -0.000 0.000 0.288 8 L C -0.482 176.519 176.870 0.219 0.000 1.046 8 L CA -0.766 54.151 54.840 0.127 0.000 0.805 8 L CB 1.734 43.848 42.059 0.092 0.000 1.193 8 L HN 0.351 nan 8.230 nan 0.000 0.426 9 V N 1.812 121.816 119.914 0.149 0.000 2.370 9 V HA 0.263 4.383 4.120 -0.000 0.000 0.283 9 V C 0.544 176.737 176.094 0.165 0.000 1.023 9 V CA -0.609 61.789 62.300 0.162 0.000 0.857 9 V CB 1.386 33.262 31.823 0.089 0.000 0.985 9 V HN 0.945 nan 8.190 nan 0.000 0.443 10 S N 3.815 119.661 115.700 0.243 0.000 2.608 10 S HA 0.297 4.767 4.470 -0.000 0.000 0.261 10 S C 1.494 176.153 174.600 0.098 0.000 1.314 10 S CA 0.207 58.518 58.200 0.185 0.000 0.992 10 S CB 1.171 64.549 63.200 0.298 0.000 0.935 10 S HN 1.046 nan 8.310 nan 0.000 0.564 11 G N -0.420 108.412 108.800 0.053 0.000 2.559 11 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.216 11 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.216 11 G C 0.754 175.672 174.900 0.029 0.000 1.126 11 G CA 0.117 45.230 45.100 0.021 0.000 0.778 11 G HN 0.843 nan 8.290 nan 0.000 0.543 12 E N -0.336 119.894 120.200 0.051 0.000 2.419 12 E HA 0.325 4.675 4.350 -0.000 0.000 0.190 12 E C 1.665 178.286 176.600 0.034 0.000 1.040 12 E CA 0.110 56.534 56.400 0.040 0.000 0.900 12 E CB 0.183 29.912 29.700 0.048 0.000 1.054 12 E HN 0.304 nan 8.360 nan 0.000 0.462 13 G N 1.662 110.485 108.800 0.040 0.000 2.205 13 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.261 13 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.261 13 G C 0.042 174.950 174.900 0.012 0.000 0.980 13 G CA 0.015 45.130 45.100 0.026 0.000 0.632 13 G HN 0.352 nan 8.290 nan 0.000 0.533 14 E N 0.974 121.182 120.200 0.012 0.000 2.338 14 E HA 0.379 4.728 4.350 -0.000 0.000 0.272 14 E C 0.503 177.042 176.600 -0.100 0.000 1.029 14 E CA -0.303 56.041 56.400 -0.093 0.000 0.872 14 E CB 0.606 30.198 29.700 -0.181 0.000 1.015 14 E HN 0.447 nan 8.360 nan 0.000 0.417 15 R N 2.479 122.872 120.500 -0.179 0.000 2.349 15 R HA 0.401 4.741 4.340 -0.000 0.000 0.299 15 R C -0.683 175.474 176.300 -0.238 0.000 1.027 15 R CA -0.338 55.710 56.100 -0.086 0.000 0.958 15 R CB 0.673 30.947 30.300 -0.044 0.000 1.047 15 R HN 0.347 nan 8.270 nan 0.000 0.468 16 F N 0.503 120.470 119.950 0.028 0.000 2.477 16 F HA 0.272 4.799 4.527 -0.000 0.000 0.335 16 F C 0.251 176.070 175.800 0.031 0.000 1.130 16 F CA -0.667 57.353 58.000 0.034 0.000 0.948 16 F CB 2.291 41.316 39.000 0.042 0.000 1.154 16 F HN 0.341 nan 8.300 nan 0.000 0.439 17 T N 3.807 118.470 114.554 0.181 0.000 2.845 17 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 17 T C -0.576 174.200 174.700 0.126 0.000 0.980 17 T CA -0.540 61.632 62.100 0.121 0.000 1.071 17 T CB 1.438 70.349 68.868 0.072 0.000 0.941 17 T HN 0.567 nan 8.240 nan 0.000 0.487 18 V N 1.270 121.242 119.914 0.096 0.000 3.147 18 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 18 V C -1.211 174.916 176.094 0.056 0.000 1.302 18 V CA -1.173 61.174 62.300 0.079 0.000 1.015 18 V CB 2.300 34.173 31.823 0.084 0.000 1.086 18 V HN 0.831 nan 8.190 nan 0.000 0.437 19 D N 3.366 123.791 120.400 0.042 0.000 2.472 19 D HA 0.003 4.643 4.640 -0.000 0.000 0.248 19 D C 1.125 177.445 176.300 0.033 0.000 1.174 19 D CA 0.803 54.821 54.000 0.030 0.000 0.883 19 D CB 1.503 42.312 40.800 0.016 0.000 1.149 19 D HN 0.884 nan 8.370 nan 0.000 0.488 20 K N 4.912 125.332 120.400 0.033 0.000 2.074 20 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 20 K C 1.757 178.376 176.600 0.032 0.000 1.048 20 K CA 1.318 57.627 56.287 0.036 0.000 0.926 20 K CB -0.000 32.522 32.500 0.038 0.000 0.713 20 K HN 0.372 nan 8.250 nan 0.000 0.444 21 K N 0.743 121.156 120.400 0.023 0.000 2.026 21 K HA -0.129 4.191 4.320 -0.000 0.000 0.208 21 K C 2.164 178.776 176.600 0.020 0.000 1.048 21 K CA 1.730 58.028 56.287 0.017 0.000 0.929 21 K CB -0.150 32.353 32.500 0.005 0.000 0.713 21 K HN 0.244 nan 8.250 nan 0.000 0.439 22 I N 1.016 121.596 120.570 0.018 0.000 2.315 22 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 22 I C 2.450 178.595 176.117 0.046 0.000 1.117 22 I CA 0.998 62.312 61.300 0.023 0.000 1.404 22 I CB -0.313 37.695 38.000 0.014 0.000 1.071 22 I HN 0.257 nan 8.210 nan 0.000 0.419 23 A N 0.346 123.193 122.820 0.045 0.000 1.969 23 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 23 A C 2.054 179.666 177.584 0.047 0.000 1.169 23 A CA 1.232 53.297 52.037 0.048 0.000 0.635 23 A CB -0.550 18.474 19.000 0.039 0.000 0.810 23 A HN 0.422 nan 8.150 nan 0.000 0.445 24 E N -0.733 119.493 120.200 0.045 0.000 2.501 24 E HA -0.190 4.160 4.350 -0.000 0.000 0.203 24 E C 1.834 178.468 176.600 0.057 0.000 1.072 24 E CA 0.284 56.710 56.400 0.044 0.000 0.885 24 E CB -0.095 29.628 29.700 0.040 0.000 0.813 24 E HN 0.431 nan 8.360 nan 0.000 0.556 25 R N 1.004 121.552 120.500 0.079 0.000 2.105 25 R HA -0.059 4.281 4.340 -0.000 0.000 0.239 25 R C 1.002 177.360 176.300 0.096 0.000 1.135 25 R CA 0.849 57.021 56.100 0.121 0.000 0.967 25 R CB -0.243 30.171 30.300 0.190 0.000 0.861 25 R HN -0.076 nan 8.270 nan 0.000 0.442 26 S N 0.323 116.058 115.700 0.059 0.000 2.414 26 S HA 0.085 4.555 4.470 -0.000 0.000 0.290 26 S C 1.341 175.938 174.600 -0.006 0.000 1.160 26 S CA -0.449 57.757 58.200 0.010 0.000 1.069 26 S CB 0.064 63.251 63.200 -0.022 0.000 1.012 26 S HN 0.348 nan 8.310 nan 0.000 0.510 27 L N 4.490 125.708 121.223 -0.009 0.000 2.187 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 27 L C 2.284 179.138 176.870 -0.026 0.000 1.100 27 L CA 0.771 55.606 54.840 -0.008 0.000 0.765 27 L CB -0.535 41.518 42.059 -0.010 0.000 0.904 27 L HN 0.617 nan 8.230 nan 0.000 0.437 28 L N -0.429 120.748 121.223 -0.076 0.000 2.046 28 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 28 L C 2.215 179.048 176.870 -0.063 0.000 1.077 28 L CA 1.614 56.385 54.840 -0.115 0.000 0.747 28 L CB -0.508 41.390 42.059 -0.269 0.000 0.896 28 L HN 0.148 nan 8.230 nan 0.000 0.432 29 L N -0.349 120.834 121.223 -0.066 0.000 2.044 29 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 29 L C 2.442 179.352 176.870 0.066 0.000 1.075 29 L CA 1.802 56.619 54.840 -0.037 0.000 0.747 29 L CB -1.174 40.860 42.059 -0.041 0.000 0.903 29 L HN 0.380 nan 8.230 nan 0.000 0.435 30 K N 0.062 120.487 120.400 0.042 0.000 2.020 30 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 30 K C 1.795 178.436 176.600 0.069 0.000 1.050 30 K CA 2.337 58.656 56.287 0.053 0.000 0.929 30 K CB -0.112 32.409 32.500 0.035 0.000 0.714 30 K HN 0.538 nan 8.250 nan 0.000 0.443 31 N N -0.857 117.882 118.700 0.064 0.000 2.309 31 N HA -0.165 4.575 4.740 -0.000 0.000 0.182 31 N C 1.458 177.028 175.510 0.100 0.000 1.018 31 N CA 0.419 53.507 53.050 0.062 0.000 0.876 31 N CB -0.128 38.383 38.487 0.040 0.000 0.972 31 N HN 0.185 nan 8.380 nan 0.000 0.434 32 Y N 2.317 122.608 120.300 -0.016 0.000 2.365 32 Y HA -0.156 4.394 4.550 -0.000 0.000 0.287 32 Y C 0.608 176.507 175.900 -0.002 0.000 1.162 32 Y CA 0.720 58.815 58.100 -0.009 0.000 1.260 32 Y CB -0.365 38.090 38.460 -0.008 0.000 0.976 32 Y HN -0.012 nan 8.280 nan 0.000 0.548 79 V N 1.537 121.496 119.914 0.075 0.000 2.320 79 V HA 0.308 4.428 4.120 -0.000 0.000 0.257 79 V C -2.379 173.733 176.094 0.029 0.000 0.996 79 V CA -1.234 61.141 62.300 0.125 0.000 0.928 79 V CB 0.889 32.766 31.823 0.089 0.000 1.169 79 V HN 0.473 nan 8.190 nan 0.000 0.475 80 P HA 0.103 nan 4.420 nan 0.000 0.264 80 P C 0.526 177.705 177.300 -0.201 0.000 1.183 80 P CA 0.451 63.491 63.100 -0.100 0.000 0.763 80 P CB 0.165 31.804 31.700 -0.100 0.000 0.807 81 N N -0.728 117.897 118.700 -0.126 0.000 2.721 81 N HA -0.142 4.598 4.740 -0.000 0.000 0.249 81 N C -0.903 174.527 175.510 -0.133 0.000 1.072 81 N CA 0.590 53.564 53.050 -0.127 0.000 0.710 81 N CB -1.882 36.511 38.487 -0.157 0.000 0.993 81 N HN 0.171 nan 8.380 nan 0.000 0.547 82 V N 0.749 120.607 119.914 -0.092 0.000 2.444 82 V HA 0.261 4.381 4.120 -0.000 0.000 0.294 82 V C 0.984 177.065 176.094 -0.021 0.000 1.022 82 V CA -0.803 61.454 62.300 -0.072 0.000 0.850 82 V CB 2.276 34.063 31.823 -0.060 0.000 0.992 82 V HN 0.132 nan 8.190 nan 0.000 0.426 83 R N 2.222 122.712 120.500 -0.017 0.000 2.640 83 R HA 0.062 4.402 4.340 -0.000 0.000 0.270 83 R C 1.376 177.708 176.300 0.053 0.000 1.024 83 R CA 0.204 56.315 56.100 0.018 0.000 1.085 83 R CB 0.656 30.962 30.300 0.010 0.000 0.963 83 R HN 0.857 nan 8.270 nan 0.000 0.426 84 S N 1.414 117.186 115.700 0.119 0.000 2.359 84 S HA -0.239 4.231 4.470 -0.000 0.000 0.222 84 S C 2.023 176.734 174.600 0.184 0.000 1.038 84 S CA 2.106 60.456 58.200 0.251 0.000 1.051 84 S CB -0.267 63.102 63.200 0.281 0.000 0.944 84 S HN 0.860 nan 8.310 nan 0.000 0.433 85 S N 1.227 117.005 115.700 0.130 0.000 2.402 85 S HA -0.116 4.354 4.470 -0.000 0.000 0.233 85 S C 1.792 176.414 174.600 0.035 0.000 1.030 85 S CA 1.403 59.657 58.200 0.091 0.000 1.003 85 S CB -0.770 62.466 63.200 0.059 0.000 0.813 85 S HN 0.287 nan 8.310 nan 0.000 0.477 86 V N 1.363 121.279 119.914 0.003 0.000 2.302 86 V HA -0.018 4.102 4.120 -0.000 0.000 0.243 86 V C 2.455 178.514 176.094 -0.058 0.000 1.036 86 V CA 1.533 63.815 62.300 -0.031 0.000 1.020 86 V CB -0.801 30.994 31.823 -0.046 0.000 0.657 86 V HN 0.486 nan 8.190 nan 0.000 0.453 87 L N 0.257 121.408 121.223 -0.120 0.000 2.042 87 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 87 L C 2.466 179.099 176.870 -0.395 0.000 1.076 87 L CA 2.249 56.934 54.840 -0.258 0.000 0.749 87 L CB -0.956 40.890 42.059 -0.356 0.000 0.893 87 L HN 0.444 nan 8.230 nan 0.000 0.432 88 Q N -0.705 118.841 119.800 -0.424 0.000 2.061 88 Q HA -0.307 4.033 4.340 -0.000 0.000 0.204 88 Q C 2.252 178.258 176.000 0.010 0.000 0.984 88 Q CA 2.064 57.714 55.803 -0.255 0.000 0.846 88 Q CB -0.071 28.735 28.738 0.113 0.000 0.902 88 Q HN 0.362 nan 8.270 nan 0.000 0.421 89 K N -0.433 120.017 120.400 0.083 0.000 2.103 89 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 89 K C 1.797 178.636 176.600 0.397 0.000 1.048 89 K CA 1.208 57.656 56.287 0.267 0.000 0.930 89 K CB -0.230 32.353 32.500 0.138 0.000 0.716 89 K HN 0.120 nan 8.250 nan 0.000 0.444 90 V N 0.588 120.617 119.914 0.191 0.000 2.379 90 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 90 V C 2.094 178.315 176.094 0.212 0.000 1.044 90 V CA 1.572 63.986 62.300 0.191 0.000 1.036 90 V CB -0.301 31.549 31.823 0.045 0.000 0.664 90 V HN 0.278 nan 8.190 nan 0.000 0.453 91 I N 0.309 120.934 120.570 0.092 0.000 2.179 91 I HA -0.296 3.873 4.170 -0.000 0.000 0.242 91 I C 2.616 178.829 176.117 0.159 0.000 1.088 91 I CA 2.172 63.526 61.300 0.089 0.000 1.357 91 I CB -0.455 37.539 38.000 -0.008 0.000 1.051 91 I HN 0.455 nan 8.210 nan 0.000 0.409 92 E N 0.574 120.886 120.200 0.185 0.000 2.130 92 E HA -0.322 4.028 4.350 -0.000 0.000 0.196 92 E C 2.165 178.878 176.600 0.190 0.000 0.998 92 E CA 1.899 58.421 56.400 0.204 0.000 0.806 92 E CB -0.370 29.498 29.700 0.279 0.000 0.738 92 E HN 0.561 nan 8.360 nan 0.000 0.459 93 W N 0.541 121.815 121.300 -0.044 0.000 2.436 93 W HA 0.028 4.688 4.660 -0.000 0.000 0.284 93 W C 2.158 178.762 176.519 0.142 0.000 1.225 93 W CA 1.774 59.071 57.345 -0.078 0.000 1.271 93 W CB -0.154 29.144 29.460 -0.270 0.000 1.114 93 W HN 0.210 nan 8.180 nan 0.000 0.559 94 A N 0.107 123.126 122.820 0.331 0.000 1.929 94 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 94 A C 1.767 179.360 177.584 0.015 0.000 1.176 94 A CA 1.658 53.812 52.037 0.194 0.000 0.628 94 A CB -0.591 18.559 19.000 0.250 0.000 0.816 94 A HN 0.441 nan 8.150 nan 0.000 0.444 95 E N -1.231 118.977 120.200 0.014 0.000 2.107 95 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 95 E C 1.968 178.471 176.600 -0.162 0.000 0.982 95 E CA 0.886 57.258 56.400 -0.047 0.000 0.809 95 E CB -0.313 29.383 29.700 -0.007 0.000 0.756 95 E HN 0.763 nan 8.360 nan 0.000 0.459 96 H N 0.359 119.220 119.070 -0.348 0.000 2.489 96 H HA -0.074 4.482 4.556 -0.000 0.000 0.293 96 H C 0.408 175.265 175.328 -0.784 0.000 1.066 96 H CA 1.257 56.907 56.048 -0.664 0.000 1.305 96 H CB 0.195 29.297 29.762 -1.100 0.000 1.386 96 H HN 0.225 nan 8.280 nan 0.000 0.551 97 H N 0.365 119.177 119.070 -0.431 0.000 2.472 97 H HA 0.142 4.698 4.556 -0.000 0.000 0.287 97 H C 1.865 177.006 175.328 -0.311 0.000 1.112 97 H CA -0.191 55.597 56.048 -0.433 0.000 1.021 97 H CB 0.314 29.693 29.762 -0.639 0.000 1.635 97 H HN 0.396 nan 8.280 nan 0.000 0.559 98 R N -0.384 119.996 120.500 -0.201 0.000 2.120 98 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 98 R C -0.233 175.982 176.300 -0.142 0.000 1.123 98 R CA 1.473 57.491 56.100 -0.137 0.000 0.975 98 R CB 0.117 30.336 30.300 -0.135 0.000 0.866 98 R HN 0.166 nan 8.270 nan 0.000 0.446 99 D N 0.716 120.998 120.400 -0.196 0.000 2.593 99 D HA 0.209 4.849 4.640 -0.000 0.000 0.241 99 D C -0.605 175.565 176.300 -0.217 0.000 1.257 99 D CA -0.020 53.871 54.000 -0.181 0.000 0.828 99 D CB 1.008 41.703 40.800 -0.176 0.000 1.049 99 D HN 0.080 nan 8.370 nan 0.000 0.490 100 S N 0.640 116.184 115.700 -0.260 0.000 2.654 100 S HA 0.461 4.931 4.470 -0.000 0.000 0.283 100 S C 0.065 174.353 174.600 -0.519 0.000 1.180 100 S CA -0.641 57.320 58.200 -0.399 0.000 1.021 100 S CB 1.247 64.188 63.200 -0.431 0.000 1.018 100 S HN 0.090 nan 8.310 nan 0.000 0.532 101 N N 0.577 118.915 118.700 -0.603 0.000 2.284 101 N HA 0.629 5.369 4.740 -0.000 0.000 0.300 101 N C -1.554 173.618 175.510 -0.563 0.000 1.047 101 N CA -0.368 52.418 53.050 -0.439 0.000 0.821 101 N CB 0.947 39.313 38.487 -0.201 0.000 1.337 101 N HN 0.434 nan 8.380 nan 0.000 0.482 102 F N 0.307 120.279 119.950 0.036 0.000 2.565 102 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 102 F C -1.405 174.416 175.800 0.036 0.000 1.091 102 F CA -1.528 56.499 58.000 0.046 0.000 0.915 102 F CB 0.932 39.969 39.000 0.063 0.000 1.208 102 F HN 0.285 nan 8.300 nan 0.000 0.453 117 D N 1.873 122.389 120.400 0.193 0.000 2.531 117 D HA 0.005 4.645 4.640 -0.000 0.000 0.239 117 D C 1.466 177.906 176.300 0.234 0.000 1.144 117 D CA 1.249 55.400 54.000 0.252 0.000 0.869 117 D CB 1.783 42.808 40.800 0.375 0.000 1.160 117 D HN 0.326 nan 8.370 nan 0.000 0.484 118 S N 3.953 119.782 115.700 0.216 0.000 2.359 118 S HA -0.234 4.236 4.470 -0.000 0.000 0.223 118 S C 1.710 176.443 174.600 0.222 0.000 1.039 118 S CA 1.426 59.739 58.200 0.189 0.000 1.042 118 S CB -0.453 62.850 63.200 0.173 0.000 0.915 118 S HN 0.748 nan 8.310 nan 0.000 0.439 119 W N 1.906 123.268 121.300 0.102 0.000 2.379 119 W HA -0.003 4.657 4.660 -0.000 0.000 0.307 119 W C 1.757 178.356 176.519 0.134 0.000 1.200 119 W CA 1.607 58.990 57.345 0.064 0.000 1.297 119 W CB -0.695 28.735 29.460 -0.049 0.000 1.140 119 W HN 0.329 nan 8.180 nan 0.000 0.507 120 D N -0.333 120.291 120.400 0.374 0.000 2.149 120 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 120 D C 2.224 178.626 176.300 0.171 0.000 0.990 120 D CA 1.205 55.427 54.000 0.371 0.000 0.839 120 D CB -0.395 40.715 40.800 0.517 0.000 0.948 120 D HN 0.021 nan 8.370 nan 0.000 0.460 121 R N 0.405 120.976 120.500 0.118 0.000 2.083 121 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 121 R C 1.985 178.268 176.300 -0.028 0.000 1.137 121 R CA 1.055 57.184 56.100 0.049 0.000 0.951 121 R CB -0.239 30.098 30.300 0.062 0.000 0.851 121 R HN 0.163 nan 8.270 nan 0.000 0.434 122 E N -0.059 120.090 120.200 -0.085 0.000 2.046 122 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 122 E C 1.666 178.146 176.600 -0.199 0.000 0.982 122 E CA 0.698 57.011 56.400 -0.145 0.000 0.800 122 E CB -0.528 29.059 29.700 -0.188 0.000 0.756 122 E HN 0.183 nan 8.360 nan 0.000 0.449 123 F N 0.825 120.473 119.950 -0.503 0.000 2.154 123 F HA -0.140 4.387 4.527 -0.000 0.000 0.301 123 F C 1.671 177.331 175.800 -0.232 0.000 1.087 123 F CA 1.291 58.990 58.000 -0.501 0.000 1.274 123 F CB -0.109 38.449 39.000 -0.738 0.000 1.009 123 F HN 0.001 nan 8.300 nan 0.000 0.485 124 L N 0.226 121.260 121.223 -0.315 0.000 2.592 124 L HA 0.056 4.396 4.340 -0.000 0.000 0.227 124 L C 1.285 178.020 176.870 -0.226 0.000 1.127 124 L CA 0.109 54.742 54.840 -0.345 0.000 0.884 124 L CB -0.510 41.459 42.059 -0.149 0.000 1.065 124 L HN -0.123 nan 8.230 nan 0.000 0.457 125 K N 2.150 122.436 120.400 -0.189 0.000 3.245 125 K HA 0.075 4.395 4.320 -0.000 0.000 0.285 125 K C -0.113 176.405 176.600 -0.137 0.000 1.156 125 K CA -0.041 56.169 56.287 -0.129 0.000 1.162 125 K CB -0.485 31.955 32.500 -0.100 0.000 1.365 125 K HN 0.169 nan 8.250 nan 0.000 0.316 126 V N -1.689 118.128 119.914 -0.161 0.000 3.267 126 V HA 0.369 4.489 4.120 -0.000 0.000 0.317 126 V C -0.121 175.917 176.094 -0.093 0.000 1.131 126 V CA -1.118 61.097 62.300 -0.140 0.000 1.031 126 V CB 1.278 32.987 31.823 -0.190 0.000 1.159 126 V HN 0.345 nan 8.190 nan 0.000 0.454 127 D N -0.170 120.187 120.400 -0.072 0.000 2.357 127 D HA 0.150 4.790 4.640 -0.000 0.000 0.242 127 D C 0.882 177.167 176.300 -0.025 0.000 1.153 127 D CA 0.051 54.023 54.000 -0.046 0.000 0.918 127 D CB 0.804 41.584 40.800 -0.034 0.000 1.181 127 D HN 0.642 nan 8.370 nan 0.000 0.435 128 Q N -0.390 119.406 119.800 -0.007 0.000 2.112 128 Q HA -0.167 4.173 4.340 -0.000 0.000 0.206 128 Q C 0.609 176.643 176.000 0.057 0.000 0.987 128 Q CA 1.134 56.958 55.803 0.035 0.000 0.858 128 Q CB -0.067 28.700 28.738 0.047 0.000 0.905 128 Q HN 0.551 nan 8.270 nan 0.000 0.420 132 Y N 1.595 121.863 120.300 -0.055 0.000 2.128 132 Y HA -0.159 4.391 4.550 -0.000 0.000 0.284 132 Y C 2.192 178.058 175.900 -0.057 0.000 1.154 132 Y CA 2.702 60.772 58.100 -0.049 0.000 1.149 132 Y CB -0.028 38.410 38.460 -0.035 0.000 0.976 132 Y HN 0.417 nan 8.280 nan 0.000 0.505 133 E N -0.026 120.074 120.200 -0.166 0.000 2.106 133 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 133 E C 2.274 178.748 176.600 -0.209 0.000 0.984 133 E CA 1.308 57.546 56.400 -0.270 0.000 0.806 133 E CB -0.201 29.430 29.700 -0.116 0.000 0.750 133 E HN 0.538 nan 8.360 nan 0.000 0.458 134 I N 0.788 121.269 120.570 -0.148 0.000 2.226 134 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 134 I C 2.193 178.217 176.117 -0.156 0.000 1.100 134 I CA 1.053 62.270 61.300 -0.138 0.000 1.374 134 I CB -0.168 37.744 38.000 -0.147 0.000 1.057 134 I HN 0.157 nan 8.210 nan 0.000 0.413 135 I N 0.381 120.855 120.570 -0.161 0.000 2.226 135 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 135 I C 2.467 178.485 176.117 -0.165 0.000 1.100 135 I CA 1.444 62.653 61.300 -0.152 0.000 1.374 135 I CB -0.270 37.666 38.000 -0.106 0.000 1.057 135 I HN 0.219 nan 8.210 nan 0.000 0.413 136 L N 0.413 121.494 121.223 -0.238 0.000 2.017 136 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 136 L C 2.904 179.706 176.870 -0.113 0.000 1.073 136 L CA 1.496 56.201 54.840 -0.224 0.000 0.745 136 L CB -0.788 41.045 42.059 -0.377 0.000 0.894 136 L HN 0.256 nan 8.230 nan 0.000 0.432 137 A N 0.120 122.872 122.820 -0.114 0.000 1.865 137 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 137 A C 2.552 180.129 177.584 -0.013 0.000 1.191 137 A CA 2.006 54.024 52.037 -0.031 0.000 0.623 137 A CB -0.931 18.035 19.000 -0.057 0.000 0.826 137 A HN 0.421 nan 8.150 nan 0.000 0.444 138 A N 0.394 123.162 122.820 -0.087 0.000 1.903 138 A HA -0.323 3.996 4.320 -0.000 0.000 0.219 138 A C 2.017 179.549 177.584 -0.085 0.000 1.191 138 A CA 2.597 54.560 52.037 -0.123 0.000 0.638 138 A CB -0.918 17.960 19.000 -0.203 0.000 0.823 138 A HN 0.657 nan 8.150 nan 0.000 0.451 139 N N -1.463 117.197 118.700 -0.067 0.000 2.084 139 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 139 N C 1.633 177.149 175.510 0.011 0.000 1.030 139 N CA 2.188 55.215 53.050 -0.038 0.000 0.849 139 N CB -0.580 37.885 38.487 -0.037 0.000 1.012 139 N HN 0.549 nan 8.380 nan 0.000 0.423 140 Y N 0.621 120.869 120.300 -0.087 0.000 2.200 140 Y HA 0.036 4.586 4.550 -0.000 0.000 0.290 140 Y C 1.861 177.726 175.900 -0.058 0.000 1.137 140 Y CA 1.286 59.345 58.100 -0.068 0.000 1.163 140 Y CB -0.279 38.137 38.460 -0.074 0.000 0.988 140 Y HN 0.081 nan 8.280 nan 0.000 0.518 141 L N 1.160 122.306 121.223 -0.129 0.000 2.610 141 L HA -0.103 4.237 4.340 -0.000 0.000 0.232 141 L C 0.535 177.311 176.870 -0.156 0.000 1.149 141 L CA 1.091 55.810 54.840 -0.201 0.000 0.872 141 L CB -1.528 40.489 42.059 -0.070 0.000 0.992 141 L HN 0.460 nan 8.230 nan 0.000 0.447 142 N N 1.274 119.897 118.700 -0.127 0.000 2.671 142 N HA -0.243 4.497 4.740 -0.000 0.000 0.261 142 N C -0.451 175.024 175.510 -0.059 0.000 1.053 142 N CA 0.433 53.430 53.050 -0.088 0.000 0.732 142 N CB -1.250 37.183 38.487 -0.089 0.000 0.887 142 N HN 0.351 nan 8.380 nan 0.000 0.546 143 I N 1.453 121.978 120.570 -0.074 0.000 2.697 143 I HA 0.085 4.255 4.170 -0.000 0.000 0.279 143 I C 1.357 177.396 176.117 -0.130 0.000 1.171 143 I CA -0.685 60.576 61.300 -0.065 0.000 1.135 143 I CB 0.894 38.844 38.000 -0.083 0.000 1.445 143 I HN 0.115 nan 8.210 nan 0.000 0.541 144 K N 3.925 124.274 120.400 -0.085 0.000 2.077 144 K HA -0.179 4.141 4.320 -0.000 0.000 0.213 144 K C -0.839 175.651 176.600 -0.183 0.000 1.051 144 K CA 2.461 58.685 56.287 -0.105 0.000 0.929 144 K CB -0.590 31.879 32.500 -0.050 0.000 0.715 144 K HN 0.303 nan 8.250 nan 0.000 0.451 145 P HA -0.182 nan 4.420 nan 0.000 0.214 145 P C 1.191 178.219 177.300 -0.454 0.000 1.163 145 P CA 0.984 63.820 63.100 -0.440 0.000 0.883 145 P CB 0.003 31.309 31.700 -0.657 0.000 0.788 146 L N -0.748 120.056 121.223 -0.699 0.000 2.012 146 L HA -0.150 4.189 4.340 -0.000 0.000 0.210 146 L C 2.149 178.723 176.870 -0.495 0.000 1.073 146 L CA 1.754 55.988 54.840 -1.010 0.000 0.748 146 L CB -1.670 39.588 42.059 -1.335 0.000 0.891 146 L HN -0.123 nan 8.230 nan 0.000 0.431 147 L N -0.248 120.770 121.223 -0.342 0.000 2.013 147 L HA -0.247 4.092 4.340 -0.000 0.000 0.212 147 L C 2.130 178.901 176.870 -0.165 0.000 1.073 147 L CA 2.102 56.815 54.840 -0.212 0.000 0.753 147 L CB -1.149 40.818 42.059 -0.154 0.000 0.890 147 L HN 0.356 nan 8.230 nan 0.000 0.432 148 D N -0.124 120.177 120.400 -0.164 0.000 2.117 148 D HA -0.175 4.465 4.640 -0.000 0.000 0.197 148 D C 2.202 178.445 176.300 -0.095 0.000 0.987 148 D CA 1.576 55.509 54.000 -0.112 0.000 0.829 148 D CB -0.319 40.415 40.800 -0.110 0.000 0.961 148 D HN 0.514 nan 8.370 nan 0.000 0.460 149 A N 1.085 123.830 122.820 -0.126 0.000 1.873 149 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 149 A C 2.445 179.998 177.584 -0.051 0.000 1.193 149 A CA 2.498 54.501 52.037 -0.056 0.000 0.629 149 A CB -1.291 17.686 19.000 -0.037 0.000 0.826 149 A HN 0.320 nan 8.150 nan 0.000 0.447 150 G N -1.295 107.444 108.800 -0.102 0.000 2.442 150 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 150 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 150 G C 1.583 176.457 174.900 -0.043 0.000 1.141 150 G CA 1.317 46.369 45.100 -0.080 0.000 0.763 150 G HN 0.539 nan 8.290 nan 0.000 0.554 151 C N 0.231 119.503 119.300 -0.048 0.000 2.446 151 C HA 0.083 4.543 4.460 -0.000 0.000 0.277 151 C C 2.879 177.866 174.990 -0.005 0.000 1.275 151 C CA 0.928 59.932 59.018 -0.024 0.000 1.727 151 C CB -0.537 27.183 27.740 -0.032 0.000 2.010 151 C HN 0.470 nan 8.230 nan 0.000 0.486 152 K N 0.519 120.916 120.400 -0.006 0.000 2.097 152 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 152 K C 1.784 178.397 176.600 0.021 0.000 1.049 152 K CA 1.232 57.526 56.287 0.011 0.000 0.933 152 K CB -0.254 32.257 32.500 0.018 0.000 0.717 152 K HN 0.375 nan 8.250 nan 0.000 0.442 153 V N 0.967 120.891 119.914 0.017 0.000 2.427 153 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 153 V C 2.232 178.348 176.094 0.038 0.000 1.051 153 V CA 1.341 63.653 62.300 0.020 0.000 1.048 153 V CB -0.289 31.536 31.823 0.003 0.000 0.666 153 V HN 0.063 nan 8.190 nan 0.000 0.456 154 V N 0.506 120.449 119.914 0.049 0.000 2.427 154 V HA -0.172 3.948 4.120 -0.000 0.000 0.248 154 V C 2.712 178.871 176.094 0.108 0.000 1.051 154 V CA 1.778 64.138 62.300 0.101 0.000 1.048 154 V CB -1.119 30.754 31.823 0.083 0.000 0.666 154 V HN 0.533 nan 8.190 nan 0.000 0.456 155 A N -0.343 122.514 122.820 0.062 0.000 1.972 155 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 155 A C 1.513 179.133 177.584 0.059 0.000 1.169 155 A CA 1.109 53.180 52.037 0.057 0.000 0.635 155 A CB -0.281 18.739 19.000 0.033 0.000 0.810 155 A HN 0.610 nan 8.150 nan 0.000 0.446 159 R N 2.754 123.282 120.500 0.047 0.000 2.560 159 R HA -0.007 4.333 4.340 -0.000 0.000 0.296 159 R C 1.135 177.449 176.300 0.023 0.000 0.873 159 R CA 1.609 57.728 56.100 0.032 0.000 1.140 159 R CB -0.078 30.238 30.300 0.027 0.000 0.875 159 R HN 0.570 nan 8.270 nan 0.000 0.419 160 G N 3.632 112.445 108.800 0.021 0.000 2.203 160 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.263 160 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.263 160 G C -0.116 174.792 174.900 0.014 0.000 1.012 160 G CA 0.482 45.591 45.100 0.015 0.000 0.749 160 G HN 0.568 nan 8.290 nan 0.000 0.512 161 R N -0.056 120.456 120.500 0.020 0.000 2.720 161 R HA 0.699 5.039 4.340 -0.000 0.000 0.272 161 R C 0.624 176.939 176.300 0.025 0.000 0.991 161 R CA 0.078 56.188 56.100 0.018 0.000 1.010 161 R CB 1.476 31.787 30.300 0.018 0.000 1.141 161 R HN 0.547 nan 8.270 nan 0.000 0.494 162 S N 0.230 115.943 115.700 0.022 0.000 2.687 162 S HA 0.351 4.821 4.470 -0.000 0.000 0.283 162 S C -1.901 172.723 174.600 0.040 0.000 1.170 162 S CA -1.231 56.985 58.200 0.026 0.000 1.008 162 S CB 1.923 65.133 63.200 0.017 0.000 1.026 162 S HN 0.188 nan 8.310 nan 0.000 0.541 163 P HA -0.144 nan 4.420 nan 0.000 0.215 163 P C 1.495 178.837 177.300 0.070 0.000 1.163 163 P CA 1.246 64.388 63.100 0.069 0.000 0.894 163 P CB 0.070 31.809 31.700 0.066 0.000 0.791 164 E N -0.315 119.915 120.200 0.050 0.000 2.072 164 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 164 E C 1.960 178.577 176.600 0.028 0.000 0.985 164 E CA 1.187 57.611 56.400 0.041 0.000 0.801 164 E CB -0.478 29.239 29.700 0.028 0.000 0.750 164 E HN 0.413 nan 8.360 nan 0.000 0.452 165 E N 0.291 120.503 120.200 0.020 0.000 2.051 165 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 165 E C 2.319 178.918 176.600 -0.002 0.000 0.991 165 E CA 0.968 57.368 56.400 0.000 0.000 0.799 165 E CB -0.194 29.505 29.700 -0.003 0.000 0.748 165 E HN 0.285 nan 8.360 nan 0.000 0.449 166 I N 0.773 121.367 120.570 0.040 0.000 2.226 166 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 166 I C 2.608 178.807 176.117 0.137 0.000 1.100 166 I CA 1.070 62.427 61.300 0.095 0.000 1.374 166 I CB -0.314 37.782 38.000 0.160 0.000 1.057 166 I HN 0.035 nan 8.210 nan 0.000 0.413 167 R N 0.433 120.998 120.500 0.108 0.000 2.083 167 R HA -0.132 4.208 4.340 -0.000 0.000 0.237 167 R C 2.550 178.886 176.300 0.060 0.000 1.137 167 R CA 1.232 57.394 56.100 0.104 0.000 0.951 167 R CB -0.200 30.141 30.300 0.069 0.000 0.851 167 R HN 0.266 nan 8.270 nan 0.000 0.434 168 R N -0.117 120.389 120.500 0.009 0.000 2.073 168 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 168 R C 2.234 178.481 176.300 -0.089 0.000 1.134 168 R CA 1.661 57.743 56.100 -0.029 0.000 0.952 168 R CB -1.212 29.066 30.300 -0.036 0.000 0.850 168 R HN 0.259 nan 8.270 nan 0.000 0.433 169 T N 0.877 115.326 114.554 -0.175 0.000 2.721 169 T HA -0.151 4.199 4.350 -0.000 0.000 0.268 169 T C 1.074 175.436 174.700 -0.565 0.000 1.038 169 T CA 1.556 63.403 62.100 -0.421 0.000 1.145 169 T CB -0.193 68.293 68.868 -0.637 0.000 0.858 169 T HN 0.173 nan 8.240 nan 0.000 0.459 170 F N 0.307 120.237 119.950 -0.033 0.000 2.682 170 F HA 0.393 4.920 4.527 -0.000 0.000 0.308 170 F C 0.928 176.699 175.800 -0.049 0.000 1.093 170 F CA -0.893 57.079 58.000 -0.046 0.000 1.244 170 F CB -0.456 38.513 39.000 -0.051 0.000 1.052 170 F HN -0.002 nan 8.300 nan 0.000 0.573 171 N N 1.910 120.653 118.700 0.072 0.000 2.714 171 N HA -0.247 4.492 4.740 -0.000 0.000 0.253 171 N C -0.430 175.108 175.510 0.046 0.000 1.024 171 N CA 0.186 53.257 53.050 0.036 0.000 0.726 171 N CB -1.176 37.318 38.487 0.011 0.000 0.908 171 N HN 0.428 nan 8.380 nan 0.000 0.542 172 I N 0.149 120.761 120.570 0.069 0.000 2.577 172 I HA 0.301 4.471 4.170 -0.000 0.000 0.300 172 I C 0.351 176.469 176.117 0.002 0.000 0.990 172 I CA -0.965 60.355 61.300 0.032 0.000 1.283 172 I CB 1.245 39.276 38.000 0.052 0.000 1.411 172 I HN -0.089 nan 8.210 nan 0.000 0.515 173 V N 5.440 125.335 119.914 -0.032 0.000 2.439 173 V HA 0.121 4.241 4.120 -0.000 0.000 0.282 173 V C 0.099 176.146 176.094 -0.079 0.000 1.039 173 V CA -0.632 61.642 62.300 -0.045 0.000 0.913 173 V CB 1.456 33.246 31.823 -0.054 0.000 0.983 173 V HN 0.672 nan 8.190 nan 0.000 0.460 174 N N 3.493 122.163 118.700 -0.050 0.000 2.466 174 N HA 0.067 4.807 4.740 -0.000 0.000 0.263 174 N C 0.433 175.872 175.510 -0.118 0.000 1.178 174 N CA -0.389 52.624 53.050 -0.062 0.000 0.983 174 N CB 0.436 38.953 38.487 0.050 0.000 1.331 174 N HN 0.708 nan 8.380 nan 0.000 0.500 175 D N 2.282 122.510 120.400 -0.287 0.000 2.370 175 D HA -0.005 4.635 4.640 -0.000 0.000 0.230 175 D C -0.567 175.595 176.300 -0.232 0.000 1.143 175 D CA -0.269 53.589 54.000 -0.236 0.000 0.834 175 D CB -0.551 40.107 40.800 -0.237 0.000 0.944 175 D HN 0.221 nan 8.370 nan 0.000 0.504 176 F N 2.149 122.096 119.950 -0.004 0.000 2.420 176 F HA 0.241 4.768 4.527 -0.000 0.000 0.352 176 F C 1.555 177.353 175.800 -0.003 0.000 1.108 176 F CA -1.094 56.904 58.000 -0.004 0.000 1.162 176 F CB 0.830 39.828 39.000 -0.003 0.000 1.118 176 F HN -0.199 nan 8.300 nan 0.000 0.510 177 T N 1.454 116.120 114.554 0.187 0.000 2.802 177 T HA 0.135 4.485 4.350 -0.000 0.000 0.305 177 T C -1.818 172.939 174.700 0.096 0.000 1.053 177 T CA -1.395 60.766 62.100 0.102 0.000 1.058 177 T CB 0.913 69.822 68.868 0.068 0.000 0.988 177 T HN 0.302 nan 8.240 nan 0.000 0.539 178 P HA -0.156 nan 4.420 nan 0.000 0.216 178 P C 1.535 178.851 177.300 0.026 0.000 1.154 178 P CA 1.305 64.429 63.100 0.040 0.000 0.865 178 P CB 0.084 31.800 31.700 0.026 0.000 0.789 179 E N -0.398 119.816 120.200 0.025 0.000 2.017 179 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 179 E C 1.936 178.537 176.600 0.001 0.000 0.997 179 E CA 1.008 57.415 56.400 0.011 0.000 0.804 179 E CB -0.298 29.410 29.700 0.013 0.000 0.757 179 E HN 0.053 nan 8.360 nan 0.000 0.448 180 E N 0.765 120.981 120.200 0.027 0.000 2.171 180 E HA -0.223 4.127 4.350 -0.000 0.000 0.197 180 E C 1.877 178.412 176.600 -0.108 0.000 0.997 180 E CA 0.986 57.391 56.400 0.008 0.000 0.810 180 E CB -0.147 29.632 29.700 0.132 0.000 0.738 180 E HN 0.399 nan 8.360 nan 0.000 0.467 181 E N 0.132 120.288 120.200 -0.073 0.000 2.023 181 E HA -0.178 4.171 4.350 -0.000 0.000 0.196 181 E C 2.037 178.551 176.600 -0.145 0.000 1.003 181 E CA 1.144 57.449 56.400 -0.158 0.000 0.809 181 E CB -0.137 29.547 29.700 -0.026 0.000 0.755 181 E HN 0.231 nan 8.360 nan 0.000 0.449 182 A N 1.209 123.984 122.820 -0.075 0.000 1.917 182 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 182 A C 2.235 179.773 177.584 -0.075 0.000 1.182 182 A CA 1.867 53.867 52.037 -0.062 0.000 0.633 182 A CB -0.681 18.298 19.000 -0.035 0.000 0.819 182 A HN 0.325 nan 8.150 nan 0.000 0.448 183 A N -1.075 121.697 122.820 -0.081 0.000 2.255 183 A HA 0.335 4.655 4.320 -0.000 0.000 0.206 183 A C 0.963 178.481 177.584 -0.110 0.000 1.193 183 A CA 0.438 52.428 52.037 -0.077 0.000 0.794 183 A CB -0.540 18.425 19.000 -0.058 0.000 0.794 183 A HN 0.462 nan 8.150 nan 0.000 0.481 184 I N -0.412 120.065 120.570 -0.156 0.000 3.137 184 I HA 0.347 4.516 4.170 -0.000 0.000 0.343 184 I C -0.062 175.973 176.117 -0.136 0.000 1.394 184 I CA -0.465 60.723 61.300 -0.188 0.000 0.952 184 I CB -0.177 37.605 38.000 -0.364 0.000 1.921 184 I HN 0.221 nan 8.210 nan 0.000 0.530 185 R N 0.000 120.446 120.500 -0.089 0.000 2.786 185 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 185 R CA 0.000 56.063 56.100 -0.062 0.000 0.921 185 R CB 0.000 30.265 30.300 -0.058 0.000 0.687 185 R HN 0.000 nan 8.270 nan 0.000 0.535