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 1obw_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLDGDPVD VLVPTPYPLQ PGSVTRCRPV GVLKMTDEAG DATA SEQUENCE EDAKLVAVPH SKLSKEYDHI KDVNDLPELL KAQIAHFFEH YKDLEKGKWV DATA SEQUENCE KVEGWENAEA AKAEIVASFE RAKNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.591 174.600 -0.016 0.000 1.055 1 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 1 S CB 0.000 63.206 63.200 0.010 0.000 0.593 2 L N 2.462 123.677 121.223 -0.014 0.000 2.261 2 L HA -0.081 4.260 4.340 0.001 0.000 0.216 2 L C 1.937 178.801 176.870 -0.011 0.000 1.114 2 L CA 1.158 55.984 54.840 -0.023 0.000 0.777 2 L CB -0.490 41.570 42.059 0.002 0.000 0.910 2 L HN 0.649 nan 8.230 nan 0.000 0.440 3 L N -0.471 120.757 121.223 0.008 0.000 2.265 3 L HA -0.167 4.173 4.340 0.001 0.000 0.215 3 L C 1.618 178.494 176.870 0.010 0.000 1.117 3 L CA 0.789 55.635 54.840 0.009 0.000 0.782 3 L CB -0.538 41.538 42.059 0.029 0.000 0.914 3 L HN 0.395 nan 8.230 nan 0.000 0.441 4 N N -0.430 118.283 118.700 0.022 0.000 2.336 4 N HA 0.065 4.806 4.740 0.001 0.000 0.189 4 N C 0.288 175.823 175.510 0.042 0.000 1.113 4 N CA 0.116 53.207 53.050 0.068 0.000 0.858 4 N CB 0.482 38.997 38.487 0.046 0.000 0.970 4 N HN 0.062 nan 8.380 nan 0.000 0.471 5 V N 3.374 123.259 119.914 -0.049 0.000 2.740 5 V HA 0.088 4.208 4.120 0.001 0.000 0.303 5 V C -1.845 174.253 176.094 0.007 0.000 1.054 5 V CA -0.979 61.269 62.300 -0.087 0.000 1.106 5 V CB 0.681 32.399 31.823 -0.174 0.000 0.957 5 V HN 0.024 nan 8.190 nan 0.000 0.486 6 P HA 0.152 nan 4.420 nan 0.000 0.272 6 P C 0.442 177.915 177.300 0.287 0.000 1.223 6 P CA -0.084 63.186 63.100 0.283 0.000 0.784 6 P CB 0.699 32.572 31.700 0.288 0.000 0.923 7 A N 1.957 124.959 122.820 0.304 0.000 1.940 7 A HA 0.237 4.557 4.320 0.001 0.000 0.219 7 A C 1.082 178.692 177.584 0.043 0.000 1.176 7 A CA 2.012 54.144 52.037 0.157 0.000 0.631 7 A CB -1.166 17.867 19.000 0.056 0.000 0.814 7 A HN 0.724 nan 8.150 nan 0.000 0.446 8 G N -3.030 105.762 108.800 -0.012 0.000 2.387 8 G HA2 0.397 4.357 3.960 0.001 0.000 0.294 8 G HA3 0.397 4.357 3.960 0.001 0.000 0.294 8 G C -0.064 174.686 174.900 -0.250 0.000 1.509 8 G CA -0.048 44.886 45.100 -0.277 0.000 0.806 8 G HN -0.006 nan 8.290 nan 0.000 0.546 9 K N -1.044 119.114 120.400 -0.404 0.000 2.167 9 K HA 0.084 4.405 4.320 0.001 0.000 0.203 9 K C -0.040 176.469 176.600 -0.153 0.000 1.052 9 K CA 1.203 57.368 56.287 -0.203 0.000 0.956 9 K CB 0.277 32.645 32.500 -0.219 0.000 0.735 9 K HN 0.356 nan 8.250 nan 0.000 0.451 10 D N 0.260 120.554 120.400 -0.177 0.000 2.472 10 D HA 0.157 4.797 4.640 0.001 0.000 0.248 10 D C -1.327 174.887 176.300 -0.145 0.000 1.271 10 D CA -0.352 53.572 54.000 -0.127 0.000 0.888 10 D CB 0.240 40.992 40.800 -0.081 0.000 1.337 10 D HN -0.161 nan 8.370 nan 0.000 0.526 11 L N 3.061 124.165 121.223 -0.199 0.000 2.453 11 L HA 0.326 4.667 4.340 0.001 0.000 0.272 11 L C -1.038 175.750 176.870 -0.136 0.000 1.182 11 L CA -0.489 54.223 54.840 -0.212 0.000 0.858 11 L CB 0.523 42.362 42.059 -0.366 0.000 1.120 11 L HN 0.325 nan 8.230 nan 0.000 0.474 12 P HA 0.080 nan 4.420 nan 0.000 0.282 12 P C 0.578 177.834 177.300 -0.074 0.000 1.373 12 P CA 0.031 63.075 63.100 -0.093 0.000 1.001 12 P CB 0.571 32.239 31.700 -0.054 0.000 1.489 13 E N 0.543 120.703 120.200 -0.066 0.000 2.230 13 E HA -0.053 4.298 4.350 0.001 0.000 0.192 13 E C -0.202 176.374 176.600 -0.041 0.000 0.987 13 E CA 0.411 56.783 56.400 -0.046 0.000 0.841 13 E CB 0.201 29.881 29.700 -0.033 0.000 0.783 13 E HN -0.019 nan 8.360 nan 0.000 0.481 14 D N 0.705 121.061 120.400 -0.073 0.000 2.476 14 D HA 0.217 4.857 4.640 0.001 0.000 0.251 14 D C -0.647 175.521 176.300 -0.220 0.000 1.291 14 D CA -0.547 53.406 54.000 -0.079 0.000 0.939 14 D CB 0.617 41.380 40.800 -0.061 0.000 1.221 14 D HN 0.243 nan 8.370 nan 0.000 0.567 15 I N -0.790 119.644 120.570 -0.227 0.000 2.957 15 I HA 0.636 4.807 4.170 0.001 0.000 0.310 15 I C -1.228 174.684 176.117 -0.343 0.000 1.063 15 I CA -1.036 60.104 61.300 -0.266 0.000 1.033 15 I CB 1.895 39.815 38.000 -0.133 0.000 1.230 15 I HN 0.019 nan 8.210 nan 0.000 0.447 16 Y N 2.220 122.469 120.300 -0.085 0.000 2.341 16 Y HA 0.635 5.186 4.550 0.001 0.000 0.337 16 Y C -0.136 175.680 175.900 -0.139 0.000 1.014 16 Y CA -0.956 57.082 58.100 -0.104 0.000 1.111 16 Y CB 2.016 40.414 38.460 -0.104 0.000 1.194 16 Y HN 0.252 nan 8.280 nan 0.000 0.462 17 V N 4.427 124.351 119.914 0.016 0.000 2.417 17 V HA 0.390 4.511 4.120 0.001 0.000 0.291 17 V C -0.470 175.492 176.094 -0.221 0.000 1.024 17 V CA -1.065 61.156 62.300 -0.133 0.000 0.861 17 V CB 1.697 33.451 31.823 -0.115 0.000 0.985 17 V HN 0.500 nan 8.190 nan 0.000 0.436 18 V N 5.980 125.621 119.914 -0.455 0.000 2.432 18 V HA 0.338 4.458 4.120 0.001 0.000 0.271 18 V C 0.158 176.009 176.094 -0.404 0.000 1.046 18 V CA -0.406 61.592 62.300 -0.503 0.000 0.945 18 V CB 1.220 32.526 31.823 -0.862 0.000 0.992 18 V HN 0.540 nan 8.190 nan 0.000 0.471 19 I N 4.659 125.103 120.570 -0.211 0.000 2.365 19 I HA 0.306 4.477 4.170 0.001 0.000 0.291 19 I C 1.119 177.203 176.117 -0.056 0.000 1.004 19 I CA 0.242 61.471 61.300 -0.119 0.000 1.311 19 I CB 1.193 39.152 38.000 -0.069 0.000 1.401 19 I HN 0.753 nan 8.210 nan 0.000 0.491 20 E N 5.176 125.382 120.200 0.010 0.000 2.206 20 E HA 0.291 4.642 4.350 0.001 0.000 0.195 20 E C -0.121 176.549 176.600 0.118 0.000 0.935 20 E CA 0.597 57.054 56.400 0.096 0.000 0.875 20 E CB 0.752 30.569 29.700 0.194 0.000 0.841 20 E HN 0.465 nan 8.360 nan 0.000 0.477 21 I N 2.126 122.746 120.570 0.083 0.000 2.478 21 I HA 0.289 4.459 4.170 0.001 0.000 0.287 21 I C -2.638 173.499 176.117 0.032 0.000 1.042 21 I CA -2.687 58.645 61.300 0.053 0.000 1.067 21 I CB 2.229 40.107 38.000 -0.203 0.000 1.233 21 I HN -0.218 nan 8.210 nan 0.000 0.431 22 P HA 0.173 nan 4.420 nan 0.000 0.274 22 P C -0.465 176.886 177.300 0.085 0.000 1.237 22 P CA -0.361 62.778 63.100 0.065 0.000 0.793 22 P CB 0.645 32.385 31.700 0.066 0.000 0.977 23 A N 2.266 125.137 122.820 0.086 0.000 2.498 23 A HA 0.161 4.482 4.320 0.001 0.000 0.239 23 A C 0.886 178.512 177.584 0.069 0.000 1.068 23 A CA 0.301 52.403 52.037 0.109 0.000 0.766 23 A CB -1.117 17.936 19.000 0.089 0.000 1.003 23 A HN 0.732 nan 8.150 nan 0.000 0.497 24 N N -1.298 117.453 118.700 0.085 0.000 2.738 24 N HA -0.140 4.600 4.740 0.001 0.000 0.249 24 N C -0.195 175.191 175.510 -0.206 0.000 1.047 24 N CA 1.162 54.026 53.050 -0.311 0.000 0.707 24 N CB -1.327 36.964 38.487 -0.326 0.000 0.937 24 N HN 1.258 nan 8.380 nan 0.000 0.545 25 A N -0.357 122.459 122.820 -0.006 0.000 2.312 25 A HA 0.639 4.959 4.320 0.001 0.000 0.310 25 A C -0.055 177.583 177.584 0.089 0.000 1.139 25 A CA -0.511 51.554 52.037 0.046 0.000 0.886 25 A CB 0.556 19.627 19.000 0.118 0.000 1.350 25 A HN 0.304 nan 8.150 nan 0.000 0.479 26 D N 0.799 121.263 120.400 0.107 0.000 2.378 26 D HA 0.280 4.920 4.640 0.001 0.000 0.238 26 D C -2.076 174.333 176.300 0.183 0.000 1.180 26 D CA -0.583 53.498 54.000 0.136 0.000 0.895 26 D CB 0.216 41.093 40.800 0.128 0.000 1.192 26 D HN 0.195 nan 8.370 nan 0.000 0.438 27 P HA 0.255 nan 4.420 nan 0.000 0.220 27 P C -0.472 176.930 177.300 0.171 0.000 1.806 27 P CA 0.016 63.252 63.100 0.227 0.000 0.976 27 P CB -0.382 31.451 31.700 0.220 0.000 1.952 28 I N 0.908 121.521 120.570 0.072 0.000 2.362 28 I HA 0.287 4.457 4.170 0.001 0.000 0.289 28 I C 0.743 176.712 176.117 -0.246 0.000 0.994 28 I CA -0.786 60.394 61.300 -0.201 0.000 1.158 28 I CB 2.034 39.788 38.000 -0.410 0.000 1.315 28 I HN -0.110 nan 8.210 nan 0.000 0.451 29 K N 6.625 126.894 120.400 -0.218 0.000 2.267 29 K HA 0.331 4.651 4.320 0.001 0.000 0.282 29 K C -1.407 175.092 176.600 -0.168 0.000 1.078 29 K CA -0.321 55.919 56.287 -0.078 0.000 0.903 29 K CB 0.506 33.049 32.500 0.072 0.000 1.111 29 K HN 0.361 nan 8.250 nan 0.000 0.475 30 Y N 1.946 122.264 120.300 0.030 0.000 2.453 30 Y HA 0.253 4.804 4.550 0.000 0.000 0.326 30 Y C 0.341 176.293 175.900 0.088 0.000 1.186 30 Y CA -0.494 57.633 58.100 0.044 0.000 1.200 30 Y CB 1.424 39.910 38.460 0.044 0.000 1.247 30 Y HN 0.579 nan 8.280 nan 0.000 0.482 31 E N 2.120 122.490 120.200 0.284 0.000 2.356 31 E HA 0.336 4.686 4.350 0.001 0.000 0.275 31 E C -1.719 174.980 176.600 0.164 0.000 0.904 31 E CA -0.756 55.759 56.400 0.192 0.000 0.757 31 E CB 1.758 31.527 29.700 0.116 0.000 1.232 31 E HN 0.450 nan 8.360 nan 0.000 0.442 32 I N 2.815 123.457 120.570 0.120 0.000 2.471 32 I HA 0.083 4.253 4.170 0.001 0.000 0.286 32 I C 0.382 176.467 176.117 -0.053 0.000 1.079 32 I CA -0.045 61.310 61.300 0.093 0.000 1.398 32 I CB 0.291 38.394 38.000 0.172 0.000 1.403 32 I HN 0.658 nan 8.210 nan 0.000 0.530 33 D N 5.655 125.986 120.400 -0.116 0.000 2.389 33 D HA 0.045 4.686 4.640 0.001 0.000 0.247 33 D C 0.977 177.160 176.300 -0.194 0.000 1.128 33 D CA 0.089 53.890 54.000 -0.331 0.000 0.884 33 D CB 1.084 41.428 40.800 -0.760 0.000 1.194 33 D HN 0.404 nan 8.370 nan 0.000 0.441 34 K N 1.970 122.251 120.400 -0.199 0.000 2.155 34 K HA -0.078 4.242 4.320 0.001 0.000 0.203 34 K C 1.435 177.981 176.600 -0.090 0.000 1.052 34 K CA 0.785 56.994 56.287 -0.130 0.000 0.948 34 K CB 0.229 32.653 32.500 -0.127 0.000 0.728 34 K HN 0.556 nan 8.250 nan 0.000 0.448 35 E N 0.113 120.246 120.200 -0.111 0.000 2.007 35 E HA -0.153 4.197 4.350 0.001 0.000 0.194 35 E C 1.919 178.501 176.600 -0.030 0.000 0.999 35 E CA 1.837 58.198 56.400 -0.065 0.000 0.811 35 E CB -0.035 29.621 29.700 -0.073 0.000 0.762 35 E HN 0.256 nan 8.360 nan 0.000 0.450 36 S N -0.740 114.947 115.700 -0.022 0.000 2.524 36 S HA 0.177 4.647 4.470 0.001 0.000 0.216 36 S C 1.720 176.347 174.600 0.045 0.000 0.987 36 S CA 0.300 58.524 58.200 0.041 0.000 0.909 36 S CB 0.557 63.833 63.200 0.126 0.000 0.781 36 S HN 0.459 nan 8.310 nan 0.000 0.521 37 G N 1.366 110.182 108.800 0.026 0.000 2.200 37 G HA2 -0.177 3.783 3.960 0.001 0.000 0.267 37 G HA3 -0.177 3.783 3.960 0.001 0.000 0.267 37 G C 0.256 175.206 174.900 0.083 0.000 0.993 37 G CA 0.305 45.431 45.100 0.044 0.000 0.701 37 G HN 1.213 nan 8.290 nan 0.000 0.524 38 A N -0.926 121.984 122.820 0.150 0.000 2.279 38 A HA 0.806 5.126 4.320 0.001 0.000 0.303 38 A C 0.194 177.948 177.584 0.283 0.000 1.108 38 A CA -0.484 51.677 52.037 0.207 0.000 0.830 38 A CB 1.048 20.211 19.000 0.271 0.000 1.106 38 A HN 1.194 nan 8.150 nan 0.000 0.493 39 L N 1.337 122.670 121.223 0.184 0.000 2.313 39 L HA 0.488 4.829 4.340 0.001 0.000 0.282 39 L C -1.301 175.748 176.870 0.299 0.000 1.092 39 L CA 0.432 55.378 54.840 0.177 0.000 0.831 39 L CB -0.334 41.695 42.059 -0.050 0.000 1.159 39 L HN 0.503 nan 8.230 nan 0.000 0.442 40 F N 3.933 123.949 119.950 0.111 0.000 2.480 40 F HA 0.430 4.958 4.527 0.001 0.000 0.329 40 F C -0.033 175.871 175.800 0.173 0.000 1.091 40 F CA -0.791 57.275 58.000 0.110 0.000 0.972 40 F CB 1.745 40.779 39.000 0.058 0.000 1.150 40 F HN 0.032 nan 8.300 nan 0.000 0.467 41 V N 3.492 123.521 119.914 0.191 0.000 2.446 41 V HA -0.019 4.101 4.120 0.001 0.000 0.276 41 V C 0.546 176.622 176.094 -0.031 0.000 1.030 41 V CA 0.198 62.473 62.300 -0.042 0.000 1.033 41 V CB 0.801 32.480 31.823 -0.240 0.000 0.993 41 V HN 0.811 nan 8.190 nan 0.000 0.477 42 D N 3.829 124.193 120.400 -0.060 0.000 2.216 42 D HA 0.088 4.728 4.640 0.001 0.000 0.208 42 D C 0.914 177.152 176.300 -0.103 0.000 0.960 42 D CA 0.665 54.652 54.000 -0.023 0.000 0.861 42 D CB 0.444 41.262 40.800 0.030 0.000 0.985 42 D HN 0.559 nan 8.370 nan 0.000 0.493 43 R N -1.077 119.277 120.500 -0.242 0.000 2.664 43 R HA 0.231 4.571 4.340 0.001 0.000 0.260 43 R C -1.682 174.382 176.300 -0.393 0.000 1.062 43 R CA -0.659 55.309 56.100 -0.220 0.000 0.902 43 R CB 0.539 30.799 30.300 -0.067 0.000 1.258 43 R HN -0.127 nan 8.270 nan 0.000 0.465 44 F N 3.732 123.674 119.950 -0.015 0.000 2.404 44 F HA 0.389 4.916 4.527 0.000 0.000 0.358 44 F C 0.739 176.544 175.800 0.009 0.000 1.120 44 F CA -0.325 57.669 58.000 -0.011 0.000 1.144 44 F CB 1.141 40.135 39.000 -0.010 0.000 1.133 44 F HN 0.250 nan 8.300 nan 0.000 0.495 45 M N 2.340 122.039 119.600 0.165 0.000 2.245 45 M HA 0.065 4.545 4.480 0.001 0.000 0.344 45 M C 1.251 177.614 176.300 0.105 0.000 1.170 45 M CA 0.214 55.581 55.300 0.111 0.000 1.135 45 M CB 0.743 33.425 32.600 0.136 0.000 1.574 45 M HN 0.710 nan 8.290 nan 0.000 0.452 46 S N -0.801 114.931 115.700 0.052 0.000 2.478 46 S HA -0.002 4.468 4.470 0.001 0.000 0.222 46 S C 0.875 175.494 174.600 0.031 0.000 1.008 46 S CA 0.242 58.466 58.200 0.040 0.000 0.928 46 S CB -0.712 62.497 63.200 0.015 0.000 0.781 46 S HN 0.845 nan 8.310 nan 0.000 0.518 47 T N 0.523 115.090 114.554 0.021 0.000 2.882 47 T HA 0.650 5.001 4.350 0.001 0.000 0.287 47 T C 0.139 174.878 174.700 0.066 0.000 1.014 47 T CA -0.432 61.683 62.100 0.024 0.000 1.049 47 T CB 1.267 70.129 68.868 -0.009 0.000 1.001 47 T HN 0.213 nan 8.240 nan 0.000 0.525 48 A N 3.042 125.901 122.820 0.066 0.000 3.126 48 A HA 0.573 4.894 4.320 0.001 0.000 0.268 48 A C 0.165 177.825 177.584 0.126 0.000 1.605 48 A CA -0.738 51.361 52.037 0.103 0.000 1.305 48 A CB -0.958 18.092 19.000 0.083 0.000 1.160 48 A HN 0.834 nan 8.150 nan 0.000 0.609 49 M N 0.786 120.474 119.600 0.148 0.000 2.619 49 M HA 0.741 5.221 4.480 0.001 0.000 0.297 49 M C -0.973 175.471 176.300 0.241 0.000 1.229 49 M CA -0.677 54.698 55.300 0.126 0.000 0.860 49 M CB 2.378 35.040 32.600 0.103 0.000 1.741 49 M HN 0.550 nan 8.290 nan 0.000 0.462 50 F N -1.141 118.900 119.950 0.152 0.000 2.599 50 F HA 0.662 5.190 4.527 0.001 0.000 0.311 50 F C -1.505 174.058 175.800 -0.395 0.000 1.076 50 F CA -1.398 56.621 58.000 0.032 0.000 0.937 50 F CB 0.525 39.554 39.000 0.048 0.000 1.282 50 F HN 0.365 nan 8.300 nan 0.000 0.460 51 Y N 2.899 122.979 120.300 -0.366 0.000 2.620 51 Y HA 0.210 4.760 4.550 0.001 0.000 0.330 51 Y C -1.432 174.233 175.900 -0.393 0.000 1.186 51 Y CA -1.142 56.412 58.100 -0.911 0.000 1.467 51 Y CB 0.352 38.549 38.460 -0.438 0.000 1.262 51 Y HN 0.431 nan 8.280 nan 0.000 0.550 52 P HA 0.018 nan 4.420 nan 0.000 0.231 52 P C -0.285 177.059 177.300 0.073 0.000 1.168 52 P CA 0.741 63.795 63.100 -0.077 0.000 0.779 52 P CB 0.362 31.963 31.700 -0.164 0.000 0.844 53 C N -0.777 118.569 119.300 0.077 0.000 3.154 53 C HA 0.378 4.839 4.460 0.001 0.000 0.312 53 C C 0.201 175.272 174.990 0.135 0.000 1.349 53 C CA -0.958 58.127 59.018 0.112 0.000 1.518 53 C CB 1.355 29.171 27.740 0.125 0.000 1.934 53 C HN 0.112 nan 8.230 nan 0.000 0.462 54 N N 0.656 119.417 118.700 0.102 0.000 2.479 54 N HA 0.189 4.929 4.740 0.001 0.000 0.257 54 N C -1.201 174.395 175.510 0.143 0.000 1.232 54 N CA 0.340 53.445 53.050 0.091 0.000 0.920 54 N CB 0.490 39.003 38.487 0.042 0.000 1.105 54 N HN 0.735 nan 8.380 nan 0.000 0.444 55 Y N -0.497 119.775 120.300 -0.046 0.000 2.442 55 Y HA 0.581 5.131 4.550 0.001 0.000 0.344 55 Y C 0.014 175.901 175.900 -0.023 0.000 0.976 55 Y CA -0.387 57.695 58.100 -0.030 0.000 1.040 55 Y CB 1.318 39.677 38.460 -0.168 0.000 1.228 55 Y HN 0.650 nan 8.280 nan 0.000 0.451 56 G N 3.106 111.582 108.800 -0.540 0.000 2.588 56 G HA2 0.430 4.391 3.960 0.001 0.000 0.281 56 G HA3 0.430 4.391 3.960 0.001 0.000 0.281 56 G C -2.105 172.619 174.900 -0.292 0.000 1.223 56 G CA -0.173 44.727 45.100 -0.334 0.000 0.871 56 G HN 0.904 nan 8.290 nan 0.000 0.492 57 Y N -1.670 118.499 120.300 -0.218 0.000 2.655 57 Y HA 0.811 5.361 4.550 0.001 0.000 0.336 57 Y C -0.975 174.872 175.900 -0.088 0.000 1.154 57 Y CA -1.708 56.297 58.100 -0.159 0.000 1.055 57 Y CB 1.113 39.498 38.460 -0.125 0.000 1.295 57 Y HN 0.506 nan 8.280 nan 0.000 0.465 58 I N 2.718 123.345 120.570 0.094 0.000 2.336 58 I HA 0.246 4.416 4.170 0.001 0.000 0.292 58 I C -0.365 175.872 176.117 0.200 0.000 0.991 58 I CA -0.590 60.742 61.300 0.052 0.000 1.227 58 I CB 1.217 39.257 38.000 0.066 0.000 1.366 58 I HN 0.624 nan 8.210 nan 0.000 0.466 59 N N 4.604 123.355 118.700 0.085 0.000 2.503 59 N HA 0.093 4.833 4.740 0.001 0.000 0.267 59 N C 0.171 175.731 175.510 0.084 0.000 1.214 59 N CA 0.456 53.552 53.050 0.076 0.000 0.959 59 N CB 0.291 38.680 38.487 -0.164 0.000 1.142 59 N HN 0.509 nan 8.380 nan 0.000 0.455 60 H N -1.673 117.511 119.070 0.189 0.000 2.886 60 H HA -0.139 4.417 4.556 0.001 0.000 0.294 60 H C -0.504 174.939 175.328 0.193 0.000 1.246 60 H CA 1.119 57.265 56.048 0.164 0.000 1.142 60 H CB -2.394 27.513 29.762 0.241 0.000 1.358 60 H HN 0.664 nan 8.280 nan 0.000 0.406 61 T N -2.409 112.289 114.554 0.241 0.000 2.906 61 T HA 0.643 4.993 4.350 0.001 0.000 0.295 61 T C -0.351 174.403 174.700 0.089 0.000 1.075 61 T CA -1.141 61.069 62.100 0.182 0.000 1.005 61 T CB 3.000 71.980 68.868 0.187 0.000 1.136 61 T HN 0.102 nan 8.240 nan 0.000 0.498 62 L N 2.671 123.929 121.223 0.058 0.000 2.529 62 L HA 0.550 4.891 4.340 0.001 0.000 0.260 62 L C 0.188 177.068 176.870 0.017 0.000 0.997 62 L CA -0.138 54.715 54.840 0.021 0.000 0.885 62 L CB 1.374 43.434 42.059 0.001 0.000 1.185 62 L HN 1.096 nan 8.230 nan 0.000 0.442 63 S N 3.067 118.774 115.700 0.011 0.000 2.661 63 S HA 0.315 4.786 4.470 0.001 0.000 0.265 63 S C 1.144 175.743 174.600 -0.002 0.000 1.225 63 S CA -0.706 57.499 58.200 0.009 0.000 0.986 63 S CB 0.678 63.880 63.200 0.004 0.000 1.008 63 S HN 0.470 nan 8.310 nan 0.000 0.565 64 L N 1.467 122.687 121.223 -0.005 0.000 2.263 64 L HA -0.055 4.285 4.340 0.001 0.000 0.216 64 L C 1.666 178.527 176.870 -0.015 0.000 1.111 64 L CA 1.790 56.625 54.840 -0.009 0.000 0.773 64 L CB -1.594 40.459 42.059 -0.010 0.000 0.906 64 L HN 0.929 nan 8.230 nan 0.000 0.439 65 D N -2.382 118.006 120.400 -0.020 0.000 2.328 65 D HA 0.167 4.807 4.640 0.001 0.000 0.221 65 D C 1.553 177.839 176.300 -0.024 0.000 1.072 65 D CA 0.713 54.698 54.000 -0.026 0.000 0.850 65 D CB -0.013 40.767 40.800 -0.034 0.000 0.922 65 D HN 0.236 nan 8.370 nan 0.000 0.516 66 G N -0.397 108.390 108.800 -0.022 0.000 2.195 66 G HA2 -0.223 3.738 3.960 0.001 0.000 0.246 66 G HA3 -0.223 3.738 3.960 0.001 0.000 0.246 66 G C -0.268 174.610 174.900 -0.036 0.000 0.984 66 G CA 0.156 45.240 45.100 -0.026 0.000 0.633 66 G HN 0.440 nan 8.290 nan 0.000 0.525 67 D N 0.683 121.061 120.400 -0.035 0.000 2.374 67 D HA 0.590 5.230 4.640 0.001 0.000 0.239 67 D C -2.333 173.941 176.300 -0.044 0.000 0.991 67 D CA -1.587 52.379 54.000 -0.057 0.000 0.960 67 D CB 1.378 42.144 40.800 -0.057 0.000 1.284 67 D HN 0.008 nan 8.370 nan 0.000 0.512 68 P HA -0.066 nan 4.420 nan 0.000 0.267 68 P C -0.193 177.123 177.300 0.028 0.000 1.195 68 P CA -0.148 62.947 63.100 -0.008 0.000 0.773 68 P CB 0.389 32.065 31.700 -0.041 0.000 0.837 69 V N 3.296 123.248 119.914 0.064 0.000 2.694 69 V HA -0.043 4.077 4.120 0.001 0.000 0.306 69 V C 0.583 176.699 176.094 0.035 0.000 1.054 69 V CA 0.789 63.115 62.300 0.044 0.000 1.161 69 V CB -0.271 31.583 31.823 0.052 0.000 0.916 69 V HN 0.521 nan 8.190 nan 0.000 0.490 70 D N 3.672 124.072 120.400 -0.000 0.000 2.175 70 D HA 0.575 5.215 4.640 0.001 0.000 0.248 70 D C -0.534 175.718 176.300 -0.081 0.000 1.047 70 D CA -0.095 53.862 54.000 -0.072 0.000 0.883 70 D CB 2.150 42.956 40.800 0.010 0.000 1.180 70 D HN 0.273 nan 8.370 nan 0.000 0.438 71 V N 1.956 121.764 119.914 -0.177 0.000 2.760 71 V HA 0.358 4.479 4.120 0.001 0.000 0.309 71 V C -0.202 175.871 176.094 -0.036 0.000 1.077 71 V CA -0.868 61.387 62.300 -0.074 0.000 0.910 71 V CB 2.010 33.787 31.823 -0.076 0.000 1.008 71 V HN 0.331 nan 8.190 nan 0.000 0.424 72 L N 4.127 125.415 121.223 0.108 0.000 2.295 72 L HA 0.716 5.056 4.340 0.001 0.000 0.285 72 L C -0.644 176.273 176.870 0.078 0.000 1.035 72 L CA -0.614 54.334 54.840 0.180 0.000 0.806 72 L CB 1.809 44.039 42.059 0.286 0.000 1.214 72 L HN 0.413 nan 8.230 nan 0.000 0.426 73 V N 4.046 123.987 119.914 0.045 0.000 2.409 73 V HA 0.364 4.484 4.120 0.001 0.000 0.290 73 V C -2.283 173.786 176.094 -0.042 0.000 1.017 73 V CA -1.624 60.657 62.300 -0.032 0.000 0.841 73 V CB 1.629 33.417 31.823 -0.057 0.000 1.003 73 V HN 0.555 nan 8.190 nan 0.000 0.426 74 P HA 0.404 nan 4.420 nan 0.000 0.280 74 P C -0.305 176.898 177.300 -0.161 0.000 1.244 74 P CA 0.139 63.197 63.100 -0.069 0.000 0.784 74 P CB 1.066 32.750 31.700 -0.027 0.000 0.913 75 T N -0.571 113.978 114.554 -0.008 0.000 2.883 75 T HA 0.535 4.886 4.350 0.001 0.000 0.296 75 T C -2.091 172.663 174.700 0.091 0.000 1.117 75 T CA -1.758 60.372 62.100 0.050 0.000 1.006 75 T CB 1.194 70.086 68.868 0.041 0.000 1.191 75 T HN 0.075 nan 8.240 nan 0.000 0.508 76 P HA 0.142 nan 4.420 nan 0.000 0.222 76 P C -0.621 176.338 177.300 -0.569 0.000 1.153 76 P CA 0.824 63.762 63.100 -0.269 0.000 0.798 76 P CB -0.092 31.375 31.700 -0.388 0.000 0.796 77 Y N -1.322 119.020 120.300 0.069 0.000 2.553 77 Y HA 0.486 5.036 4.550 0.001 0.000 0.347 77 Y C -2.382 173.540 175.900 0.036 0.000 1.019 77 Y CA -3.204 54.922 58.100 0.043 0.000 1.032 77 Y CB 0.397 38.875 38.460 0.031 0.000 1.284 77 Y HN -0.295 nan 8.280 nan 0.000 0.466 78 P HA 0.185 nan 4.420 nan 0.000 0.271 78 P C -0.677 176.678 177.300 0.091 0.000 1.218 78 P CA -0.013 63.150 63.100 0.105 0.000 0.780 78 P CB 0.705 32.452 31.700 0.077 0.000 0.901 79 L N 1.774 123.033 121.223 0.060 0.000 2.400 79 L HA 0.307 4.647 4.340 0.001 0.000 0.264 79 L C 0.906 177.787 176.870 0.018 0.000 1.061 79 L CA -1.037 53.825 54.840 0.037 0.000 0.799 79 L CB 0.568 42.639 42.059 0.020 0.000 1.240 79 L HN 0.249 nan 8.230 nan 0.000 0.461 80 Q N 1.164 120.963 119.800 -0.002 0.000 2.288 80 Q HA 0.268 4.608 4.340 0.001 0.000 0.254 80 Q C -2.247 173.730 176.000 -0.038 0.000 0.932 80 Q CA -1.837 53.954 55.803 -0.020 0.000 0.902 80 Q CB 0.828 29.547 28.738 -0.031 0.000 1.203 80 Q HN 0.222 nan 8.270 nan 0.000 0.415 81 P HA -0.039 nan 4.420 nan 0.000 0.262 81 P C 0.588 177.829 177.300 -0.099 0.000 1.182 81 P CA 0.930 63.972 63.100 -0.097 0.000 0.761 81 P CB 0.301 31.871 31.700 -0.217 0.000 0.795 82 G N 1.639 110.391 108.800 -0.079 0.000 2.159 82 G HA2 -0.229 3.731 3.960 0.001 0.000 0.256 82 G HA3 -0.229 3.731 3.960 0.001 0.000 0.256 82 G C 0.310 175.163 174.900 -0.080 0.000 0.977 82 G CA 0.319 45.376 45.100 -0.071 0.000 0.652 82 G HN 0.791 nan 8.290 nan 0.000 0.531 83 S N -1.261 114.393 115.700 -0.078 0.000 2.693 83 S HA 0.808 5.278 4.470 0.001 0.000 0.276 83 S C -0.151 174.387 174.600 -0.103 0.000 1.192 83 S CA -0.433 57.720 58.200 -0.079 0.000 0.994 83 S CB 2.817 65.985 63.200 -0.054 0.000 1.012 83 S HN 0.965 nan 8.310 nan 0.000 0.550 84 V N 1.447 121.297 119.914 -0.106 0.000 2.487 84 V HA 0.566 4.687 4.120 0.001 0.000 0.298 84 V C -0.400 175.659 176.094 -0.059 0.000 1.028 84 V CA -0.467 61.757 62.300 -0.127 0.000 0.860 84 V CB 1.513 33.208 31.823 -0.213 0.000 0.991 84 V HN 1.078 nan 8.190 nan 0.000 0.427 85 T N 4.593 119.141 114.554 -0.009 0.000 2.824 85 T HA 0.461 4.811 4.350 0.001 0.000 0.282 85 T C -0.219 174.556 174.700 0.125 0.000 0.993 85 T CA -0.608 61.518 62.100 0.043 0.000 0.967 85 T CB 1.574 70.444 68.868 0.004 0.000 0.960 85 T HN 0.634 nan 8.240 nan 0.000 0.441 86 R N 1.714 122.304 120.500 0.150 0.000 2.298 86 R HA 0.556 4.897 4.340 0.001 0.000 0.310 86 R C -0.997 175.333 176.300 0.049 0.000 1.068 86 R CA -0.134 56.013 56.100 0.078 0.000 0.957 86 R CB -0.127 30.176 30.300 0.006 0.000 1.003 86 R HN 0.727 nan 8.270 nan 0.000 0.454 87 C N 2.484 121.788 119.300 0.007 0.000 3.213 87 C HA 0.606 5.067 4.460 0.001 0.000 0.319 87 C C -0.823 174.174 174.990 0.012 0.000 1.386 87 C CA -0.886 58.139 59.018 0.011 0.000 1.494 87 C CB 2.096 29.814 27.740 -0.038 0.000 1.905 87 C HN 0.913 nan 8.230 nan 0.000 0.456 88 R N 1.539 122.023 120.500 -0.027 0.000 2.513 88 R HA 0.492 4.832 4.340 0.001 0.000 0.301 88 R C -2.941 173.331 176.300 -0.046 0.000 0.968 88 R CA -0.992 55.083 56.100 -0.042 0.000 0.872 88 R CB 1.897 32.150 30.300 -0.079 0.000 1.177 88 R HN 0.479 nan 8.270 nan 0.000 0.444 89 P HA -0.004 nan 4.420 nan 0.000 0.271 89 P C 0.237 177.528 177.300 -0.015 0.000 1.216 89 P CA -0.124 62.963 63.100 -0.021 0.000 0.776 89 P CB 1.350 33.041 31.700 -0.014 0.000 0.881 90 V N -0.726 119.189 119.914 0.001 0.000 3.411 90 V HA 0.643 4.763 4.120 0.001 0.000 0.287 90 V C 0.478 176.593 176.094 0.034 0.000 1.543 90 V CA 0.581 62.881 62.300 -0.001 0.000 1.028 90 V CB 0.134 31.942 31.823 -0.025 0.000 0.840 90 V HN 0.771 nan 8.190 nan 0.000 0.435 91 G N -0.729 108.116 108.800 0.075 0.000 2.320 91 G HA2 0.518 4.478 3.960 0.001 0.000 0.296 91 G HA3 0.518 4.478 3.960 0.001 0.000 0.296 91 G C -2.012 172.995 174.900 0.178 0.000 1.306 91 G CA 0.137 45.321 45.100 0.140 0.000 0.836 91 G HN 1.050 nan 8.290 nan 0.000 0.517 92 V N -0.380 119.669 119.914 0.225 0.000 2.891 92 V HA 0.718 4.838 4.120 0.001 0.000 0.304 92 V C -1.545 174.531 176.094 -0.029 0.000 1.171 92 V CA -0.818 61.539 62.300 0.095 0.000 0.943 92 V CB 1.684 33.522 31.823 0.025 0.000 1.037 92 V HN 1.256 nan 8.190 nan 0.000 0.427 93 L N 7.249 128.279 121.223 -0.321 0.000 2.260 93 L HA 0.598 4.939 4.340 0.001 0.000 0.289 93 L C -0.055 176.563 176.870 -0.419 0.000 1.057 93 L CA 0.130 54.530 54.840 -0.732 0.000 0.811 93 L CB 0.788 42.185 42.059 -1.103 0.000 1.184 93 L HN 0.566 nan 8.230 nan 0.000 0.429 94 K N 7.493 127.697 120.400 -0.326 0.000 2.205 94 K HA 0.590 4.910 4.320 0.001 0.000 0.279 94 K C -0.554 175.919 176.600 -0.212 0.000 1.027 94 K CA -0.125 56.039 56.287 -0.205 0.000 0.932 94 K CB 1.362 33.789 32.500 -0.122 0.000 1.032 94 K HN 0.845 nan 8.250 nan 0.000 0.466 95 M N -0.988 118.503 119.600 -0.181 0.000 2.534 95 M HA 0.400 4.880 4.480 0.001 0.000 0.280 95 M C -0.653 175.565 176.300 -0.137 0.000 1.217 95 M CA -0.909 54.292 55.300 -0.164 0.000 0.893 95 M CB 2.184 34.654 32.600 -0.215 0.000 1.730 95 M HN 0.446 nan 8.290 nan 0.000 0.483 96 T N -1.345 113.141 114.554 -0.113 0.000 2.908 96 T HA 0.904 5.254 4.350 0.001 0.000 0.290 96 T C -1.067 173.386 174.700 -0.412 0.000 1.034 96 T CA -0.222 61.782 62.100 -0.161 0.000 1.010 96 T CB 2.073 70.931 68.868 -0.016 0.000 1.068 96 T HN 0.947 nan 8.240 nan 0.000 0.481 97 D N -0.130 119.913 120.400 -0.596 0.000 3.158 97 D HA 0.249 4.889 4.640 0.001 0.000 0.314 97 D C 0.741 176.525 176.300 -0.860 0.000 1.308 97 D CA -0.642 52.687 54.000 -1.118 0.000 1.001 97 D CB 0.122 40.527 40.800 -0.658 0.000 1.389 97 D HN 0.466 nan 8.370 nan 0.000 0.595 98 E N -0.107 119.675 120.200 -0.697 0.000 2.502 98 E HA 0.133 4.483 4.350 0.001 0.000 0.194 98 E C 1.222 177.747 176.600 -0.125 0.000 1.062 98 E CA 0.633 56.881 56.400 -0.252 0.000 0.867 98 E CB -0.273 29.345 29.700 -0.137 0.000 0.888 98 E HN 0.467 nan 8.360 nan 0.000 0.510 99 A N 0.902 123.631 122.820 -0.151 0.000 2.218 99 A HA 0.486 4.807 4.320 0.001 0.000 0.209 99 A C 1.324 178.869 177.584 -0.064 0.000 1.168 99 A CA 0.751 52.738 52.037 -0.083 0.000 0.804 99 A CB -0.240 18.716 19.000 -0.074 0.000 0.834 99 A HN 0.489 nan 8.150 nan 0.000 0.482 100 G N -0.280 108.470 108.800 -0.083 0.000 2.594 100 G HA2 -0.098 3.862 3.960 0.001 0.000 0.217 100 G HA3 -0.098 3.862 3.960 0.001 0.000 0.217 100 G C -0.288 174.568 174.900 -0.074 0.000 1.163 100 G CA 0.003 45.078 45.100 -0.042 0.000 1.074 100 G HN 0.679 nan 8.290 nan 0.000 0.589 101 E N 1.304 121.474 120.200 -0.049 0.000 2.223 101 E HA 0.530 4.881 4.350 0.001 0.000 0.282 101 E C -0.870 175.687 176.600 -0.072 0.000 1.046 101 E CA 0.012 56.377 56.400 -0.058 0.000 0.857 101 E CB 1.162 30.840 29.700 -0.037 0.000 1.055 101 E HN 0.499 nan 8.360 nan 0.000 0.409 102 D N 3.755 124.094 120.400 -0.102 0.000 2.613 102 D HA 0.322 4.962 4.640 0.001 0.000 0.312 102 D C -0.976 175.242 176.300 -0.136 0.000 1.202 102 D CA -0.435 53.503 54.000 -0.102 0.000 0.825 102 D CB 0.125 40.856 40.800 -0.115 0.000 1.113 102 D HN 0.508 nan 8.370 nan 0.000 0.502 103 A N 2.328 125.080 122.820 -0.115 0.000 2.425 103 A HA 0.495 4.816 4.320 0.001 0.000 0.242 103 A C 0.097 177.592 177.584 -0.149 0.000 1.077 103 A CA -0.142 51.809 52.037 -0.143 0.000 0.781 103 A CB 0.501 19.445 19.000 -0.094 0.000 1.020 103 A HN 0.229 nan 8.150 nan 0.000 0.494 104 K N 2.070 122.347 120.400 -0.205 0.000 2.483 104 K HA 0.415 4.735 4.320 0.001 0.000 0.256 104 K C -1.251 175.307 176.600 -0.069 0.000 0.961 104 K CA -0.511 55.685 56.287 -0.152 0.000 0.873 104 K CB 1.304 33.603 32.500 -0.335 0.000 1.107 104 K HN 0.498 nan 8.250 nan 0.000 0.432 105 L N 1.872 123.089 121.223 -0.010 0.000 2.452 105 L HA 0.200 4.541 4.340 0.001 0.000 0.267 105 L C -0.023 176.896 176.870 0.082 0.000 1.188 105 L CA -0.141 54.719 54.840 0.032 0.000 0.821 105 L CB 0.841 42.910 42.059 0.016 0.000 1.102 105 L HN 0.245 nan 8.230 nan 0.000 0.470 106 V N 2.431 122.419 119.914 0.123 0.000 2.398 106 V HA 0.820 4.941 4.120 0.001 0.000 0.286 106 V C 0.003 176.125 176.094 0.047 0.000 1.026 106 V CA -0.611 61.762 62.300 0.122 0.000 0.868 106 V CB 1.169 33.115 31.823 0.205 0.000 0.982 106 V HN 0.862 nan 8.190 nan 0.000 0.443 107 A N 4.419 127.240 122.820 0.002 0.000 2.414 107 A HA 0.920 5.241 4.320 0.001 0.000 0.306 107 A C -0.592 176.930 177.584 -0.104 0.000 1.054 107 A CA -0.613 51.400 52.037 -0.041 0.000 0.724 107 A CB 2.011 20.986 19.000 -0.041 0.000 1.267 107 A HN 1.232 nan 8.150 nan 0.000 0.418 108 V N -0.768 119.062 119.914 -0.139 0.000 2.834 108 V HA 0.711 4.832 4.120 0.001 0.000 0.313 108 V C -2.837 173.123 176.094 -0.223 0.000 1.060 108 V CA -2.818 59.308 62.300 -0.291 0.000 0.989 108 V CB 1.004 32.661 31.823 -0.278 0.000 1.041 108 V HN 0.649 nan 8.190 nan 0.000 0.459 109 P HA -0.001 nan 4.420 nan 0.000 0.263 109 P C -0.173 177.141 177.300 0.024 0.000 1.175 109 P CA 0.501 63.547 63.100 -0.090 0.000 0.761 109 P CB -0.008 31.656 31.700 -0.059 0.000 0.794 110 H N 2.468 121.526 119.070 -0.021 0.000 2.852 110 H HA -0.008 4.549 4.556 0.001 0.000 0.362 110 H C 1.157 176.504 175.328 0.031 0.000 1.122 110 H CA 1.035 57.078 56.048 -0.008 0.000 1.419 110 H CB 0.892 30.637 29.762 -0.029 0.000 1.401 110 H HN 0.419 nan 8.280 nan 0.000 0.609 111 S N 3.147 118.690 115.700 -0.262 0.000 2.442 111 S HA -0.167 4.304 4.470 0.001 0.000 0.236 111 S C 1.871 176.561 174.600 0.149 0.000 1.007 111 S CA 1.159 59.344 58.200 -0.025 0.000 0.965 111 S CB 0.010 63.156 63.200 -0.091 0.000 0.773 111 S HN 0.626 nan 8.310 nan 0.000 0.504 112 K N 1.299 121.931 120.400 0.385 0.000 2.283 112 K HA 0.171 4.491 4.320 0.001 0.000 0.202 112 K C 1.735 178.425 176.600 0.151 0.000 1.048 112 K CA 0.857 57.281 56.287 0.229 0.000 0.948 112 K CB -0.292 32.316 32.500 0.180 0.000 0.742 112 K HN 0.442 nan 8.250 nan 0.000 0.458 113 L N -1.137 120.188 121.223 0.169 0.000 2.307 113 L HA 0.137 4.478 4.340 0.001 0.000 0.211 113 L C 0.607 177.553 176.870 0.127 0.000 1.099 113 L CA 0.066 54.983 54.840 0.127 0.000 0.816 113 L CB 0.257 42.391 42.059 0.124 0.000 0.952 113 L HN 0.030 nan 8.230 nan 0.000 0.455 114 S N -1.157 114.627 115.700 0.139 0.000 2.560 114 S HA 0.230 4.701 4.470 0.001 0.000 0.283 114 S C 0.067 174.736 174.600 0.115 0.000 1.141 114 S CA -0.699 57.584 58.200 0.138 0.000 0.902 114 S CB 1.412 64.742 63.200 0.217 0.000 1.104 114 S HN 0.060 nan 8.310 nan 0.000 0.454 115 K N 2.000 122.439 120.400 0.066 0.000 2.432 115 K HA 0.009 4.329 4.320 0.001 0.000 0.196 115 K C 1.585 178.195 176.600 0.017 0.000 1.038 115 K CA 0.493 56.804 56.287 0.040 0.000 0.986 115 K CB 0.059 32.567 32.500 0.013 0.000 0.782 115 K HN 0.723 nan 8.250 nan 0.000 0.485 116 E N 0.241 120.416 120.200 -0.041 0.000 2.110 116 E HA -0.186 4.165 4.350 0.001 0.000 0.193 116 E C 0.576 177.005 176.600 -0.285 0.000 0.988 116 E CA 1.274 57.520 56.400 -0.256 0.000 0.804 116 E CB 0.100 29.495 29.700 -0.508 0.000 0.745 116 E HN 0.364 nan 8.360 nan 0.000 0.458 117 Y N 0.021 120.372 120.300 0.085 0.000 2.485 117 Y HA 0.107 4.658 4.550 0.001 0.000 0.260 117 Y C 1.186 177.052 175.900 -0.056 0.000 1.173 117 Y CA -0.222 57.875 58.100 -0.005 0.000 1.252 117 Y CB 0.486 38.916 38.460 -0.050 0.000 1.123 117 Y HN 0.008 nan 8.280 nan 0.000 0.524 118 D N -0.178 120.302 120.400 0.134 0.000 2.149 118 D HA -0.200 4.440 4.640 0.001 0.000 0.198 118 D C 1.958 178.291 176.300 0.056 0.000 0.990 118 D CA 1.660 55.701 54.000 0.069 0.000 0.839 118 D CB -0.292 40.542 40.800 0.057 0.000 0.948 118 D HN 0.581 nan 8.370 nan 0.000 0.460 119 H N -0.390 118.670 119.070 -0.018 0.000 2.551 119 H HA 0.100 4.657 4.556 0.001 0.000 0.266 119 H C 0.696 176.019 175.328 -0.008 0.000 0.977 119 H CA -0.014 56.021 56.048 -0.021 0.000 1.163 119 H CB -0.341 29.399 29.762 -0.037 0.000 1.381 119 H HN 0.127 nan 8.280 nan 0.000 0.581 120 I N 2.345 122.618 120.570 -0.494 0.000 2.294 120 I HA 0.055 4.225 4.170 0.001 0.000 0.295 120 I C 0.530 176.564 176.117 -0.138 0.000 1.098 120 I CA 0.057 61.165 61.300 -0.320 0.000 1.277 120 I CB 1.004 38.826 38.000 -0.297 0.000 1.434 120 I HN 0.039 nan 8.210 nan 0.000 0.498 121 K N 2.452 122.797 120.400 -0.091 0.000 2.365 121 K HA 0.176 4.497 4.320 0.001 0.000 0.195 121 K C 0.165 176.738 176.600 -0.045 0.000 1.079 121 K CA 0.254 56.507 56.287 -0.057 0.000 0.979 121 K CB 0.523 33.001 32.500 -0.037 0.000 0.929 121 K HN 0.473 nan 8.250 nan 0.000 0.523 122 D N -1.748 118.624 120.400 -0.047 0.000 2.664 122 D HA 0.082 4.722 4.640 0.001 0.000 0.292 122 D C 0.842 177.114 176.300 -0.047 0.000 1.214 122 D CA -0.297 53.685 54.000 -0.031 0.000 0.932 122 D CB 1.874 42.663 40.800 -0.019 0.000 1.420 122 D HN -0.195 nan 8.370 nan 0.000 0.471 123 V N 0.370 120.264 119.914 -0.033 0.000 2.626 123 V HA -0.144 3.976 4.120 0.001 0.000 0.252 123 V C 1.593 177.605 176.094 -0.138 0.000 1.067 123 V CA 2.077 64.336 62.300 -0.069 0.000 1.081 123 V CB -1.290 30.521 31.823 -0.020 0.000 0.686 123 V HN 0.580 nan 8.190 nan 0.000 0.468 124 N N 0.407 119.053 118.700 -0.089 0.000 2.550 124 N HA -0.122 4.618 4.740 0.001 0.000 0.186 124 N C 1.102 176.561 175.510 -0.085 0.000 1.110 124 N CA 1.178 54.173 53.050 -0.091 0.000 0.912 124 N CB -0.378 38.079 38.487 -0.049 0.000 0.968 124 N HN 0.431 nan 8.380 nan 0.000 0.448 125 D N 0.235 120.585 120.400 -0.084 0.000 2.333 125 D HA 0.076 4.717 4.640 0.001 0.000 0.208 125 D C 0.350 176.594 176.300 -0.093 0.000 0.984 125 D CA 0.102 54.057 54.000 -0.075 0.000 0.873 125 D CB 0.187 40.934 40.800 -0.089 0.000 0.935 125 D HN 0.314 nan 8.370 nan 0.000 0.521 126 L N 2.259 123.404 121.223 -0.130 0.000 2.485 126 L HA 0.119 4.460 4.340 0.001 0.000 0.275 126 L C -1.936 174.865 176.870 -0.115 0.000 1.207 126 L CA -1.496 53.266 54.840 -0.130 0.000 0.855 126 L CB -0.213 41.717 42.059 -0.215 0.000 1.114 126 L HN -0.245 nan 8.230 nan 0.000 0.485 127 P HA -0.065 nan 4.420 nan 0.000 0.262 127 P C 0.435 177.683 177.300 -0.086 0.000 1.182 127 P CA 0.178 63.249 63.100 -0.048 0.000 0.761 127 P CB 0.541 32.234 31.700 -0.010 0.000 0.795 128 E N 2.853 123.008 120.200 -0.074 0.000 2.085 128 E HA -0.194 4.156 4.350 0.001 0.000 0.194 128 E C 1.537 178.111 176.600 -0.042 0.000 0.994 128 E CA 0.843 57.197 56.400 -0.077 0.000 0.801 128 E CB -0.134 29.540 29.700 -0.043 0.000 0.743 128 E HN 0.330 nan 8.360 nan 0.000 0.453 129 L N 0.995 122.207 121.223 -0.019 0.000 2.012 129 L HA -0.181 4.159 4.340 0.001 0.000 0.210 129 L C 2.501 179.383 176.870 0.020 0.000 1.073 129 L CA 1.437 56.280 54.840 0.004 0.000 0.748 129 L CB -0.870 41.193 42.059 0.007 0.000 0.891 129 L HN 0.321 nan 8.230 nan 0.000 0.431 130 L N 0.394 121.623 121.223 0.011 0.000 2.046 130 L HA -0.227 4.113 4.340 0.001 0.000 0.208 130 L C 2.594 179.499 176.870 0.057 0.000 1.077 130 L CA 1.807 56.668 54.840 0.035 0.000 0.747 130 L CB -0.559 41.515 42.059 0.024 0.000 0.896 130 L HN 0.172 nan 8.230 nan 0.000 0.432 131 K N -0.489 119.884 120.400 -0.044 0.000 2.063 131 K HA -0.159 4.162 4.320 0.001 0.000 0.208 131 K C 2.086 178.846 176.600 0.267 0.000 1.048 131 K CA 1.448 57.724 56.287 -0.020 0.000 0.928 131 K CB -0.465 31.715 32.500 -0.534 0.000 0.713 131 K HN 0.502 nan 8.250 nan 0.000 0.442 132 A N 1.368 124.282 122.820 0.158 0.000 1.933 132 A HA -0.250 4.071 4.320 0.001 0.000 0.218 132 A C 2.143 179.855 177.584 0.213 0.000 1.175 132 A CA 1.537 53.691 52.037 0.194 0.000 0.628 132 A CB -0.506 18.556 19.000 0.103 0.000 0.814 132 A HN 0.381 nan 8.150 nan 0.000 0.444 133 Q N -0.400 119.493 119.800 0.154 0.000 2.079 133 Q HA -0.131 4.210 4.340 0.001 0.000 0.200 133 Q C 1.959 178.078 176.000 0.200 0.000 0.974 133 Q CA 1.570 57.455 55.803 0.136 0.000 0.840 133 Q CB -0.241 28.534 28.738 0.062 0.000 0.898 133 Q HN 0.715 nan 8.270 nan 0.000 0.430 134 I N 0.648 121.369 120.570 0.252 0.000 2.127 134 I HA -0.304 3.867 4.170 0.001 0.000 0.241 134 I C 2.484 178.849 176.117 0.412 0.000 1.075 134 I CA 1.146 62.650 61.300 0.340 0.000 1.334 134 I CB -0.494 37.795 38.000 0.482 0.000 1.040 134 I HN 0.283 nan 8.210 nan 0.000 0.405 135 A N -0.103 122.964 122.820 0.412 0.000 1.908 135 A HA -0.306 4.014 4.320 0.001 0.000 0.218 135 A C 2.359 180.086 177.584 0.239 0.000 1.181 135 A CA 1.975 54.186 52.037 0.290 0.000 0.627 135 A CB -1.129 18.047 19.000 0.293 0.000 0.818 135 A HN 0.565 nan 8.150 nan 0.000 0.445 136 H N -1.756 117.419 119.070 0.176 0.000 2.353 136 H HA -0.163 4.393 4.556 0.001 0.000 0.300 136 H C 1.956 177.357 175.328 0.121 0.000 1.090 136 H CA 1.966 58.114 56.048 0.166 0.000 1.327 136 H CB -0.396 29.459 29.762 0.154 0.000 1.383 136 H HN 0.473 nan 8.280 nan 0.000 0.508 137 F N 0.915 120.826 119.950 -0.065 0.000 2.065 137 F HA -0.261 4.267 4.527 0.001 0.000 0.298 137 F C 2.018 177.528 175.800 -0.483 0.000 1.112 137 F CA 1.809 59.589 58.000 -0.367 0.000 1.212 137 F CB -0.907 37.724 39.000 -0.615 0.000 0.975 137 F HN 0.046 nan 8.300 nan 0.000 0.476 138 F N 0.814 120.608 119.950 -0.259 0.000 2.325 138 F HA -0.072 4.456 4.527 0.001 0.000 0.299 138 F C 2.305 177.976 175.800 -0.215 0.000 1.090 138 F CA 1.421 59.215 58.000 -0.343 0.000 1.392 138 F CB -0.780 38.116 39.000 -0.173 0.000 1.053 138 F HN 0.050 nan 8.300 nan 0.000 0.521 139 E N -1.270 118.845 120.200 -0.143 0.000 2.268 139 E HA -0.165 4.186 4.350 0.001 0.000 0.195 139 E C 1.280 177.476 176.600 -0.672 0.000 0.995 139 E CA 1.080 57.246 56.400 -0.390 0.000 0.836 139 E CB -0.069 29.331 29.700 -0.499 0.000 0.763 139 E HN 0.501 nan 8.360 nan 0.000 0.491 140 H N -2.110 116.797 119.070 -0.272 0.000 3.440 140 H HA 0.014 4.571 4.556 0.001 0.000 0.259 140 H C 1.304 176.471 175.328 -0.269 0.000 1.120 140 H CA 0.247 56.126 56.048 -0.282 0.000 1.191 140 H CB 0.350 29.879 29.762 -0.389 0.000 1.537 140 H HN 0.279 nan 8.280 nan 0.000 0.547 141 Y N 1.835 121.780 120.300 -0.592 0.000 2.421 141 Y HA 0.098 4.648 4.550 0.001 0.000 0.292 141 Y C 1.008 176.690 175.900 -0.364 0.000 1.136 141 Y CA 0.289 58.002 58.100 -0.645 0.000 1.255 141 Y CB -0.323 37.355 38.460 -1.303 0.000 0.991 141 Y HN -0.142 nan 8.280 nan 0.000 0.552 142 K N 0.682 120.679 120.400 -0.672 0.000 2.570 142 K HA 0.055 4.375 4.320 0.001 0.000 0.210 142 K C 0.308 176.757 176.600 -0.250 0.000 1.048 142 K CA 0.157 56.124 56.287 -0.534 0.000 1.167 142 K CB 0.185 32.310 32.500 -0.625 0.000 0.892 142 K HN 0.158 nan 8.250 nan 0.000 0.480 143 D N 1.223 121.526 120.400 -0.161 0.000 2.182 143 D HA -0.142 4.499 4.640 0.001 0.000 0.201 143 D C 1.282 177.549 176.300 -0.055 0.000 0.986 143 D CA 1.220 55.182 54.000 -0.064 0.000 0.847 143 D CB 0.220 41.027 40.800 0.012 0.000 0.942 143 D HN 0.259 nan 8.370 nan 0.000 0.467 144 L N 0.111 121.293 121.223 -0.068 0.000 2.628 144 L HA 0.201 4.541 4.340 0.001 0.000 0.229 144 L C 0.646 177.486 176.870 -0.049 0.000 1.137 144 L CA -0.111 54.703 54.840 -0.044 0.000 0.909 144 L CB 0.241 42.282 42.059 -0.030 0.000 1.137 144 L HN -0.171 nan 8.230 nan 0.000 0.470 145 E N 1.590 121.743 120.200 -0.078 0.000 2.081 145 E HA 0.249 4.600 4.350 0.001 0.000 0.281 145 E C -0.132 176.441 176.600 -0.046 0.000 0.986 145 E CA -0.228 56.129 56.400 -0.072 0.000 0.796 145 E CB 0.574 30.198 29.700 -0.126 0.000 1.085 145 E HN 0.070 nan 8.360 nan 0.000 0.398 146 K N 1.344 121.731 120.400 -0.022 0.000 1.987 146 K HA -0.237 4.083 4.320 0.001 0.000 0.206 146 K C 0.510 177.120 176.600 0.017 0.000 1.587 146 K CA 1.228 57.512 56.287 -0.005 0.000 0.589 146 K CB -1.008 31.486 32.500 -0.009 0.000 0.682 146 K HN 0.627 nan 8.250 nan 0.000 0.876 147 G N 1.427 110.247 108.800 0.034 0.000 3.943 147 G HA2 0.199 4.160 3.960 0.001 0.000 0.275 147 G HA3 0.199 4.160 3.960 0.001 0.000 0.275 147 G C -0.645 174.324 174.900 0.115 0.000 1.234 147 G CA -0.295 44.856 45.100 0.085 0.000 1.522 147 G HN 0.075 nan 8.290 nan 0.000 0.636 148 K N 1.231 121.664 120.400 0.055 0.000 2.118 148 K HA 0.505 4.826 4.320 0.001 0.000 0.254 148 K C -0.382 176.280 176.600 0.104 0.000 0.961 148 K CA -0.662 55.620 56.287 -0.009 0.000 0.876 148 K CB 2.016 34.434 32.500 -0.138 0.000 1.077 148 K HN 0.550 nan 8.250 nan 0.000 0.440 149 W N -0.640 120.612 121.300 -0.079 0.000 3.167 149 W HA 0.612 5.272 4.660 0.001 0.000 0.324 149 W C -1.664 174.813 176.519 -0.071 0.000 1.230 149 W CA -1.007 56.291 57.345 -0.077 0.000 1.184 149 W CB 0.387 29.812 29.460 -0.059 0.000 1.414 149 W HN 0.077 nan 8.180 nan 0.000 0.551 150 V N 2.252 122.177 119.914 0.018 0.000 2.638 150 V HA 0.419 4.540 4.120 0.001 0.000 0.306 150 V C -0.732 175.404 176.094 0.070 0.000 1.052 150 V CA -0.836 61.390 62.300 -0.122 0.000 0.885 150 V CB 1.943 33.712 31.823 -0.090 0.000 0.999 150 V HN 0.525 nan 8.190 nan 0.000 0.424 151 K N 3.308 123.745 120.400 0.061 0.000 2.450 151 K HA 0.682 5.002 4.320 0.001 0.000 0.257 151 K C -1.268 175.332 176.600 0.000 0.000 0.953 151 K CA -0.429 55.919 56.287 0.102 0.000 0.844 151 K CB 1.888 34.520 32.500 0.220 0.000 1.103 151 K HN 0.468 nan 8.250 nan 0.000 0.429 152 V N 4.865 124.763 119.914 -0.027 0.000 2.461 152 V HA 0.105 4.226 4.120 0.001 0.000 0.275 152 V C 0.564 176.622 176.094 -0.060 0.000 1.047 152 V CA 0.052 62.306 62.300 -0.077 0.000 0.955 152 V CB 1.296 33.073 31.823 -0.077 0.000 0.988 152 V HN 0.926 nan 8.190 nan 0.000 0.471 153 E N 3.054 123.201 120.200 -0.089 0.000 2.201 153 E HA 0.445 4.795 4.350 0.001 0.000 0.193 153 E C 0.878 177.445 176.600 -0.056 0.000 0.957 153 E CA 0.684 57.053 56.400 -0.052 0.000 0.858 153 E CB 0.668 30.341 29.700 -0.045 0.000 0.816 153 E HN 0.944 nan 8.360 nan 0.000 0.475 154 G N 0.029 108.747 108.800 -0.137 0.000 2.369 154 G HA2 0.029 3.989 3.960 0.001 0.000 0.307 154 G HA3 0.029 3.989 3.960 0.001 0.000 0.307 154 G C -1.973 172.824 174.900 -0.172 0.000 1.327 154 G CA -1.140 43.901 45.100 -0.099 0.000 0.963 154 G HN 0.058 nan 8.290 nan 0.000 0.590 155 W N 1.135 122.445 121.300 0.017 0.000 2.365 155 W HA 0.636 5.296 4.660 0.001 0.000 0.316 155 W C 0.726 177.251 176.519 0.009 0.000 1.164 155 W CA -0.230 57.124 57.345 0.014 0.000 1.204 155 W CB 1.244 30.716 29.460 0.020 0.000 1.213 155 W HN 0.579 nan 8.180 nan 0.000 0.539 156 E N 1.659 121.991 120.200 0.220 0.000 2.316 156 E HA 0.230 4.580 4.350 0.001 0.000 0.258 156 E C -0.084 176.607 176.600 0.151 0.000 0.952 156 E CA -1.101 55.387 56.400 0.147 0.000 0.818 156 E CB 1.165 30.910 29.700 0.074 0.000 1.260 156 E HN 0.401 nan 8.360 nan 0.000 0.416 157 N N -0.345 118.412 118.700 0.094 0.000 2.476 157 N HA 0.194 4.934 4.740 0.001 0.000 0.287 157 N C 0.414 175.957 175.510 0.055 0.000 1.262 157 N CA -0.071 53.022 53.050 0.070 0.000 0.980 157 N CB 0.273 38.787 38.487 0.045 0.000 1.163 157 N HN 0.452 nan 8.380 nan 0.000 0.592 158 A N -0.665 122.176 122.820 0.034 0.000 1.969 158 A HA -0.178 4.142 4.320 0.001 0.000 0.218 158 A C 1.965 179.559 177.584 0.017 0.000 1.169 158 A CA 1.672 53.722 52.037 0.022 0.000 0.635 158 A CB -1.039 17.964 19.000 0.005 0.000 0.810 158 A HN 0.898 nan 8.150 nan 0.000 0.445 159 E N 0.125 120.334 120.200 0.016 0.000 2.077 159 E HA -0.135 4.215 4.350 0.001 0.000 0.193 159 E C 2.056 178.666 176.600 0.017 0.000 0.989 159 E CA 1.157 57.564 56.400 0.013 0.000 0.800 159 E CB -0.289 29.418 29.700 0.012 0.000 0.746 159 E HN 0.513 nan 8.360 nan 0.000 0.452 160 A N 1.124 123.958 122.820 0.024 0.000 1.930 160 A HA -0.047 4.273 4.320 0.001 0.000 0.217 160 A C 2.396 179.994 177.584 0.022 0.000 1.175 160 A CA 1.658 53.709 52.037 0.024 0.000 0.627 160 A CB -0.727 18.290 19.000 0.029 0.000 0.815 160 A HN 0.436 nan 8.150 nan 0.000 0.443 161 A N 0.171 123.007 122.820 0.027 0.000 1.902 161 A HA -0.172 4.149 4.320 0.001 0.000 0.217 161 A C 2.084 179.676 177.584 0.013 0.000 1.181 161 A CA 1.814 53.864 52.037 0.023 0.000 0.623 161 A CB -0.445 18.573 19.000 0.031 0.000 0.818 161 A HN 0.559 nan 8.150 nan 0.000 0.443 162 K N -0.124 120.281 120.400 0.009 0.000 2.097 162 K HA -0.072 4.249 4.320 0.001 0.000 0.206 162 K C 2.274 178.879 176.600 0.009 0.000 1.049 162 K CA 1.143 57.431 56.287 0.002 0.000 0.933 162 K CB -0.367 32.131 32.500 -0.004 0.000 0.717 162 K HN 0.440 nan 8.250 nan 0.000 0.442 163 A N 1.781 124.609 122.820 0.014 0.000 1.902 163 A HA -0.255 4.066 4.320 0.001 0.000 0.217 163 A C 2.127 179.726 177.584 0.025 0.000 1.181 163 A CA 1.830 53.879 52.037 0.019 0.000 0.623 163 A CB -0.497 18.513 19.000 0.017 0.000 0.818 163 A HN 0.470 nan 8.150 nan 0.000 0.443 164 E N -0.314 119.899 120.200 0.021 0.000 2.153 164 E HA -0.164 4.186 4.350 0.001 0.000 0.194 164 E C 1.783 178.406 176.600 0.038 0.000 0.988 164 E CA 1.219 57.634 56.400 0.024 0.000 0.811 164 E CB -0.230 29.478 29.700 0.013 0.000 0.746 164 E HN 0.661 nan 8.360 nan 0.000 0.466 165 I N 0.212 120.802 120.570 0.033 0.000 2.233 165 I HA -0.227 3.943 4.170 0.001 0.000 0.243 165 I C 2.350 178.519 176.117 0.086 0.000 1.093 165 I CA 0.593 61.921 61.300 0.045 0.000 1.380 165 I CB -0.083 37.920 38.000 0.006 0.000 1.067 165 I HN 0.041 nan 8.210 nan 0.000 0.413 166 V N 1.044 120.997 119.914 0.065 0.000 2.287 166 V HA -0.337 3.784 4.120 0.001 0.000 0.248 166 V C 2.698 178.872 176.094 0.134 0.000 1.053 166 V CA 2.110 64.475 62.300 0.108 0.000 1.027 166 V CB -1.145 30.716 31.823 0.063 0.000 0.646 166 V HN 0.511 nan 8.190 nan 0.000 0.447 167 A N -0.443 122.427 122.820 0.083 0.000 1.902 167 A HA -0.205 4.115 4.320 0.001 0.000 0.217 167 A C 2.454 180.080 177.584 0.070 0.000 1.181 167 A CA 2.308 54.384 52.037 0.064 0.000 0.623 167 A CB -0.637 18.387 19.000 0.039 0.000 0.818 167 A HN 0.525 nan 8.150 nan 0.000 0.443 168 S N -1.395 114.357 115.700 0.087 0.000 2.406 168 S HA -0.026 4.445 4.470 0.001 0.000 0.228 168 S C 1.586 176.271 174.600 0.143 0.000 1.020 168 S CA 1.042 59.296 58.200 0.090 0.000 0.965 168 S CB -0.410 62.841 63.200 0.085 0.000 0.798 168 S HN 0.602 nan 8.310 nan 0.000 0.488 169 F N 3.009 122.975 119.950 0.027 0.000 2.084 169 F HA -0.053 4.475 4.527 0.001 0.000 0.296 169 F C 2.267 178.081 175.800 0.023 0.000 1.111 169 F CA 1.328 59.350 58.000 0.037 0.000 1.224 169 F CB -0.336 38.684 39.000 0.034 0.000 0.991 169 F HN 0.033 nan 8.300 nan 0.000 0.471 170 E N 0.362 120.586 120.200 0.040 0.000 2.077 170 E HA -0.249 4.102 4.350 0.001 0.000 0.193 170 E C 2.365 178.903 176.600 -0.102 0.000 0.989 170 E CA 1.104 57.457 56.400 -0.078 0.000 0.800 170 E CB -0.647 29.071 29.700 0.031 0.000 0.746 170 E HN 0.431 nan 8.360 nan 0.000 0.452 171 R N 0.623 121.097 120.500 -0.043 0.000 2.112 171 R HA -0.189 4.151 4.340 0.001 0.000 0.242 171 R C 2.284 178.538 176.300 -0.075 0.000 1.137 171 R CA 1.880 57.954 56.100 -0.043 0.000 0.944 171 R CB -0.283 30.011 30.300 -0.010 0.000 0.857 171 R HN 0.181 nan 8.270 nan 0.000 0.435 172 A N 1.200 123.964 122.820 -0.093 0.000 1.972 172 A HA -0.168 4.153 4.320 0.001 0.000 0.219 172 A C 1.784 179.272 177.584 -0.161 0.000 1.169 172 A CA 1.506 53.484 52.037 -0.098 0.000 0.635 172 A CB -0.351 18.616 19.000 -0.056 0.000 0.810 172 A HN 0.349 nan 8.150 nan 0.000 0.446 173 K N 0.064 120.303 120.400 -0.268 0.000 1.990 173 K HA -0.284 4.037 4.320 0.001 0.000 0.225 173 K C 1.674 178.191 176.600 -0.139 0.000 1.053 173 K CA 1.754 57.897 56.287 -0.240 0.000 0.982 173 K CB -0.854 31.489 32.500 -0.261 0.000 0.734 173 K HN 0.438 nan 8.250 nan 0.000 0.448 174 N N 1.168 119.801 118.700 -0.110 0.000 2.100 174 N HA -0.179 4.562 4.740 0.001 0.000 0.199 174 N C 0.784 176.257 175.510 -0.061 0.000 1.017 174 N CA 1.531 54.538 53.050 -0.072 0.000 0.890 174 N CB -0.484 37.969 38.487 -0.057 0.000 1.080 174 N HN 0.247 nan 8.380 nan 0.000 0.525 175 K N 0.000 120.366 120.400 -0.057 0.000 2.780 175 K HA 0.000 4.320 4.320 0.001 0.000 0.191 175 K CA 0.000 56.262 56.287 -0.041 0.000 0.838 175 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543