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 1mjx_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLNVPAGKD LPEDIYVVIE IPANADPIKY EIDKESGALF VDRFMSTAMF DATA SEQUENCE YPCNYGYINH TLSLNGDPVD VLVPTPYPLQ PGSVIRCRPV 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 -0.015 0.000 1.055 1 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.006 0.000 0.593 2 L N 2.050 123.264 121.223 -0.015 0.000 2.189 2 L HA -0.133 4.207 4.340 0.000 0.000 0.214 2 L C 2.091 178.954 176.870 -0.012 0.000 1.097 2 L CA 1.502 56.328 54.840 -0.022 0.000 0.764 2 L CB -0.622 41.439 42.059 0.003 0.000 0.900 2 L HN 0.672 nan 8.230 nan 0.000 0.436 3 L N -0.482 120.743 121.223 0.004 0.000 2.265 3 L HA -0.162 4.178 4.340 0.000 0.000 0.215 3 L C 1.315 178.190 176.870 0.009 0.000 1.117 3 L CA 0.809 55.651 54.840 0.004 0.000 0.782 3 L CB -0.473 41.598 42.059 0.021 0.000 0.914 3 L HN 0.405 nan 8.230 nan 0.000 0.441 4 N N -0.434 118.280 118.700 0.022 0.000 2.251 4 N HA 0.117 4.857 4.740 0.000 0.000 0.217 4 N C -0.048 175.487 175.510 0.041 0.000 1.124 4 N CA 0.017 53.110 53.050 0.071 0.000 0.843 4 N CB 0.980 39.501 38.487 0.056 0.000 1.024 4 N HN 0.036 nan 8.380 nan 0.000 0.501 5 V N 3.216 123.107 119.914 -0.039 0.000 2.637 5 V HA 0.128 4.248 4.120 0.000 0.000 0.296 5 V C -1.850 174.259 176.094 0.026 0.000 1.046 5 V CA -1.045 61.208 62.300 -0.078 0.000 1.066 5 V CB 0.848 32.571 31.823 -0.166 0.000 0.968 5 V HN 0.047 nan 8.190 nan 0.000 0.483 6 P HA 0.151 nan 4.420 nan 0.000 0.271 6 P C 0.454 177.929 177.300 0.292 0.000 1.218 6 P CA -0.103 63.165 63.100 0.281 0.000 0.780 6 P CB 0.758 32.614 31.700 0.262 0.000 0.901 7 A N 2.452 125.454 122.820 0.303 0.000 1.940 7 A HA 0.186 4.506 4.320 0.000 0.000 0.219 7 A C 1.102 178.718 177.584 0.054 0.000 1.176 7 A CA 2.014 54.145 52.037 0.156 0.000 0.631 7 A CB -1.170 17.886 19.000 0.093 0.000 0.814 7 A HN 0.723 nan 8.150 nan 0.000 0.446 8 G N -3.131 105.672 108.800 0.004 0.000 2.519 8 G HA2 0.413 4.373 3.960 0.000 0.000 0.292 8 G HA3 0.413 4.373 3.960 0.000 0.000 0.292 8 G C 0.018 174.803 174.900 -0.193 0.000 1.507 8 G CA -0.045 44.910 45.100 -0.241 0.000 0.806 8 G HN -0.004 nan 8.290 nan 0.000 0.523 9 K N -0.938 119.267 120.400 -0.325 0.000 2.057 9 K HA -0.008 4.312 4.320 0.000 0.000 0.206 9 K C -0.003 176.522 176.600 -0.125 0.000 1.050 9 K CA 1.451 57.640 56.287 -0.164 0.000 0.935 9 K CB 0.195 32.574 32.500 -0.202 0.000 0.715 9 K HN 0.380 nan 8.250 nan 0.000 0.439 10 D N 0.052 120.361 120.400 -0.151 0.000 2.472 10 D HA 0.174 4.814 4.640 0.000 0.000 0.248 10 D C -1.225 174.992 176.300 -0.139 0.000 1.271 10 D CA -0.266 53.664 54.000 -0.118 0.000 0.888 10 D CB 0.227 40.982 40.800 -0.075 0.000 1.337 10 D HN -0.134 nan 8.370 nan 0.000 0.526 11 L N 2.955 124.063 121.223 -0.191 0.000 2.485 11 L HA 0.258 4.598 4.340 0.000 0.000 0.275 11 L C -0.893 175.894 176.870 -0.137 0.000 1.207 11 L CA -0.511 54.205 54.840 -0.207 0.000 0.855 11 L CB 0.633 42.469 42.059 -0.371 0.000 1.114 11 L HN 0.347 nan 8.230 nan 0.000 0.485 12 P HA 0.090 nan 4.420 nan 0.000 0.268 12 P C 0.394 177.650 177.300 -0.073 0.000 1.329 12 P CA 0.221 63.268 63.100 -0.089 0.000 0.899 12 P CB 0.477 32.148 31.700 -0.049 0.000 1.378 13 E N 0.037 120.196 120.200 -0.069 0.000 2.230 13 E HA -0.030 4.320 4.350 0.000 0.000 0.192 13 E C 0.256 176.824 176.600 -0.054 0.000 0.987 13 E CA 0.626 56.994 56.400 -0.054 0.000 0.841 13 E CB 0.097 29.771 29.700 -0.043 0.000 0.783 13 E HN 0.118 nan 8.360 nan 0.000 0.481 14 D N 0.711 121.065 120.400 -0.077 0.000 2.346 14 D HA 0.209 4.849 4.640 0.000 0.000 0.255 14 D C -0.991 175.180 176.300 -0.216 0.000 1.276 14 D CA -0.359 53.590 54.000 -0.085 0.000 0.941 14 D CB 0.394 41.160 40.800 -0.057 0.000 1.199 14 D HN 0.081 nan 8.370 nan 0.000 0.537 15 I N -1.111 119.321 120.570 -0.230 0.000 2.957 15 I HA 0.632 4.802 4.170 0.000 0.000 0.310 15 I C -1.245 174.653 176.117 -0.366 0.000 1.063 15 I CA -1.013 60.121 61.300 -0.277 0.000 1.033 15 I CB 1.905 39.822 38.000 -0.137 0.000 1.230 15 I HN -0.074 nan 8.210 nan 0.000 0.447 16 Y N 2.603 122.856 120.300 -0.080 0.000 2.331 16 Y HA 0.601 5.151 4.550 0.000 0.000 0.338 16 Y C -0.101 175.713 175.900 -0.143 0.000 0.992 16 Y CA -0.943 57.095 58.100 -0.103 0.000 1.121 16 Y CB 1.879 40.276 38.460 -0.106 0.000 1.184 16 Y HN 0.253 nan 8.280 nan 0.000 0.469 17 V N 4.524 124.442 119.914 0.008 0.000 2.398 17 V HA 0.327 4.447 4.120 0.000 0.000 0.286 17 V C -0.282 175.686 176.094 -0.210 0.000 1.026 17 V CA -1.081 61.139 62.300 -0.133 0.000 0.868 17 V CB 1.472 33.227 31.823 -0.113 0.000 0.982 17 V HN 0.501 nan 8.190 nan 0.000 0.443 18 V N 6.140 125.785 119.914 -0.447 0.000 2.408 18 V HA 0.254 4.375 4.120 0.000 0.000 0.267 18 V C 0.302 176.177 176.094 -0.364 0.000 1.047 18 V CA -0.356 61.649 62.300 -0.492 0.000 0.937 18 V CB 0.861 32.183 31.823 -0.834 0.000 0.999 18 V HN 0.547 nan 8.190 nan 0.000 0.472 19 I N 5.040 125.501 120.570 -0.183 0.000 2.471 19 I HA 0.211 4.381 4.170 0.000 0.000 0.286 19 I C 1.182 177.277 176.117 -0.037 0.000 1.079 19 I CA 0.483 61.727 61.300 -0.094 0.000 1.398 19 I CB 0.730 38.697 38.000 -0.055 0.000 1.403 19 I HN 0.749 nan 8.210 nan 0.000 0.530 20 E N 5.375 125.585 120.200 0.017 0.000 2.244 20 E HA 0.291 4.641 4.350 0.000 0.000 0.196 20 E C -0.111 176.561 176.600 0.122 0.000 0.939 20 E CA 0.502 56.958 56.400 0.093 0.000 0.884 20 E CB 0.727 30.527 29.700 0.167 0.000 0.850 20 E HN 0.484 nan 8.360 nan 0.000 0.481 21 I N 2.540 123.161 120.570 0.085 0.000 2.478 21 I HA 0.291 4.461 4.170 0.000 0.000 0.287 21 I C -2.606 173.523 176.117 0.021 0.000 1.042 21 I CA -2.724 58.603 61.300 0.046 0.000 1.067 21 I CB 2.069 39.951 38.000 -0.195 0.000 1.233 21 I HN -0.201 nan 8.210 nan 0.000 0.431 22 P HA 0.181 nan 4.420 nan 0.000 0.274 22 P C -0.430 176.922 177.300 0.085 0.000 1.237 22 P CA -0.390 62.749 63.100 0.065 0.000 0.793 22 P CB 0.665 32.407 31.700 0.068 0.000 0.977 23 A N 1.966 124.842 122.820 0.093 0.000 2.511 23 A HA 0.118 4.438 4.320 0.000 0.000 0.242 23 A C 0.648 178.287 177.584 0.091 0.000 1.069 23 A CA 0.202 52.314 52.037 0.125 0.000 0.763 23 A CB -1.469 17.596 19.000 0.108 0.000 1.001 23 A HN 0.731 nan 8.150 nan 0.000 0.498 24 N N -1.567 117.208 118.700 0.125 0.000 2.758 24 N HA -0.139 4.601 4.740 0.000 0.000 0.248 24 N C -0.152 175.290 175.510 -0.113 0.000 1.076 24 N CA 0.841 53.769 53.050 -0.203 0.000 0.696 24 N CB -1.088 37.247 38.487 -0.254 0.000 0.979 24 N HN 1.174 nan 8.380 nan 0.000 0.550 25 A N -0.440 122.415 122.820 0.059 0.000 2.269 25 A HA 0.552 4.872 4.320 0.000 0.000 0.327 25 A C 0.004 177.660 177.584 0.120 0.000 1.112 25 A CA -0.615 51.475 52.037 0.088 0.000 0.865 25 A CB 0.630 19.715 19.000 0.141 0.000 1.227 25 A HN 0.267 nan 8.150 nan 0.000 0.498 26 D N 1.263 121.735 120.400 0.120 0.000 2.443 26 D HA 0.144 4.784 4.640 0.000 0.000 0.234 26 D C -1.985 174.425 176.300 0.183 0.000 1.172 26 D CA -0.195 53.892 54.000 0.146 0.000 0.878 26 D CB 0.166 41.050 40.800 0.140 0.000 1.204 26 D HN 0.272 nan 8.370 nan 0.000 0.453 27 P HA 0.208 nan 4.420 nan 0.000 0.218 27 P C -0.424 176.980 177.300 0.174 0.000 1.793 27 P CA 0.010 63.243 63.100 0.221 0.000 0.941 27 P CB -0.409 31.421 31.700 0.217 0.000 1.919 28 I N 1.060 121.669 120.570 0.065 0.000 2.339 28 I HA 0.306 4.477 4.170 0.000 0.000 0.290 28 I C 0.747 176.700 176.117 -0.273 0.000 0.994 28 I CA -0.788 60.384 61.300 -0.214 0.000 1.191 28 I CB 1.894 39.632 38.000 -0.437 0.000 1.343 28 I HN -0.197 nan 8.210 nan 0.000 0.458 29 K N 6.865 127.099 120.400 -0.276 0.000 2.268 29 K HA 0.323 4.643 4.320 0.000 0.000 0.276 29 K C -1.291 175.174 176.600 -0.225 0.000 1.080 29 K CA -0.363 55.859 56.287 -0.108 0.000 0.910 29 K CB 0.501 33.028 32.500 0.044 0.000 1.163 29 K HN 0.341 nan 8.250 nan 0.000 0.465 30 Y N 1.253 121.572 120.300 0.032 0.000 2.403 30 Y HA 0.323 4.873 4.550 0.000 0.000 0.323 30 Y C 0.614 176.564 175.900 0.083 0.000 1.226 30 Y CA -0.481 57.644 58.100 0.042 0.000 1.235 30 Y CB 1.244 39.729 38.460 0.042 0.000 1.248 30 Y HN 0.528 nan 8.280 nan 0.000 0.489 31 E N 1.492 121.862 120.200 0.283 0.000 2.335 31 E HA 0.371 4.721 4.350 0.000 0.000 0.280 31 E C -1.870 174.814 176.600 0.140 0.000 0.918 31 E CA -0.721 55.780 56.400 0.168 0.000 0.765 31 E CB 1.291 31.050 29.700 0.098 0.000 1.218 31 E HN 0.454 nan 8.360 nan 0.000 0.425 32 I N 3.356 123.972 120.570 0.078 0.000 2.396 32 I HA 0.104 4.274 4.170 0.000 0.000 0.289 32 I C 0.202 176.254 176.117 -0.108 0.000 1.056 32 I CA -0.143 61.186 61.300 0.048 0.000 1.365 32 I CB 0.428 38.500 38.000 0.121 0.000 1.407 32 I HN 0.690 nan 8.210 nan 0.000 0.509 33 D N 6.101 126.393 120.400 -0.180 0.000 2.371 33 D HA 0.049 4.689 4.640 0.000 0.000 0.256 33 D C 0.993 177.154 176.300 -0.233 0.000 1.193 33 D CA 0.053 53.814 54.000 -0.398 0.000 0.881 33 D CB 0.912 41.177 40.800 -0.891 0.000 1.143 33 D HN 0.407 nan 8.370 nan 0.000 0.473 34 K N 2.680 122.950 120.400 -0.216 0.000 2.366 34 K HA -0.047 4.273 4.320 0.000 0.000 0.198 34 K C 1.160 177.699 176.600 -0.102 0.000 1.044 34 K CA 0.675 56.876 56.287 -0.144 0.000 0.973 34 K CB 0.325 32.737 32.500 -0.147 0.000 0.767 34 K HN 0.569 nan 8.250 nan 0.000 0.475 35 E N 0.768 120.897 120.200 -0.118 0.000 2.086 35 E HA -0.092 4.258 4.350 0.000 0.000 0.190 35 E C 2.060 178.637 176.600 -0.039 0.000 0.975 35 E CA 1.448 57.806 56.400 -0.071 0.000 0.813 35 E CB 0.149 29.804 29.700 -0.074 0.000 0.768 35 E HN 0.265 nan 8.360 nan 0.000 0.457 36 S N -0.936 114.737 115.700 -0.046 0.000 2.475 36 S HA 0.197 4.667 4.470 0.000 0.000 0.224 36 S C 1.796 176.414 174.600 0.031 0.000 1.042 36 S CA 0.457 58.672 58.200 0.025 0.000 0.935 36 S CB 0.653 63.920 63.200 0.112 0.000 0.801 36 S HN 0.370 nan 8.310 nan 0.000 0.509 37 G N 1.193 109.997 108.800 0.007 0.000 2.179 37 G HA2 -0.101 3.859 3.960 0.000 0.000 0.260 37 G HA3 -0.101 3.859 3.960 0.000 0.000 0.260 37 G C 0.233 175.176 174.900 0.072 0.000 0.977 37 G CA 0.093 45.212 45.100 0.032 0.000 0.641 37 G HN 1.267 nan 8.290 nan 0.000 0.533 38 A N -0.344 122.559 122.820 0.138 0.000 2.293 38 A HA 0.795 5.115 4.320 0.000 0.000 0.302 38 A C 0.217 177.969 177.584 0.279 0.000 1.119 38 A CA -0.410 51.753 52.037 0.209 0.000 0.823 38 A CB 1.001 20.194 19.000 0.321 0.000 1.097 38 A HN 1.232 nan 8.150 nan 0.000 0.491 39 L N 2.067 123.404 121.223 0.191 0.000 2.456 39 L HA 0.366 4.706 4.340 0.000 0.000 0.277 39 L C -1.185 175.896 176.870 0.353 0.000 1.124 39 L CA 0.424 55.384 54.840 0.201 0.000 0.880 39 L CB -0.764 41.284 42.059 -0.017 0.000 1.192 39 L HN 0.472 nan 8.230 nan 0.000 0.463 40 F N 4.219 124.228 119.950 0.098 0.000 2.404 40 F HA 0.329 4.856 4.527 0.000 0.000 0.339 40 F C 0.321 176.223 175.800 0.170 0.000 1.105 40 F CA -0.899 57.163 58.000 0.104 0.000 1.087 40 F CB 1.136 40.166 39.000 0.050 0.000 1.143 40 F HN 0.023 nan 8.300 nan 0.000 0.491 41 V N 3.782 123.820 119.914 0.208 0.000 2.425 41 V HA -0.049 4.071 4.120 0.000 0.000 0.276 41 V C 0.736 176.816 176.094 -0.022 0.000 1.017 41 V CA 0.212 62.486 62.300 -0.043 0.000 1.062 41 V CB 0.492 32.176 31.823 -0.232 0.000 0.997 41 V HN 0.791 nan 8.190 nan 0.000 0.476 42 D N 4.571 124.936 120.400 -0.058 0.000 2.202 42 D HA 0.044 4.684 4.640 0.000 0.000 0.214 42 D C 0.893 177.148 176.300 -0.075 0.000 0.967 42 D CA 0.910 54.904 54.000 -0.010 0.000 0.871 42 D CB 0.503 41.322 40.800 0.032 0.000 1.020 42 D HN 0.736 nan 8.370 nan 0.000 0.474 43 R N -2.038 118.358 120.500 -0.173 0.000 2.728 43 R HA 0.342 4.682 4.340 0.000 0.000 0.274 43 R C -1.387 174.733 176.300 -0.300 0.000 1.030 43 R CA -0.822 55.181 56.100 -0.163 0.000 0.876 43 R CB -0.015 30.273 30.300 -0.020 0.000 1.259 43 R HN -0.135 nan 8.270 nan 0.000 0.468 44 F N 1.992 121.935 119.950 -0.011 0.000 2.390 44 F HA 0.396 4.924 4.527 0.000 0.000 0.361 44 F C 0.865 176.673 175.800 0.013 0.000 1.124 44 F CA -0.661 57.334 58.000 -0.008 0.000 1.149 44 F CB 1.262 40.258 39.000 -0.007 0.000 1.160 44 F HN 0.207 nan 8.300 nan 0.000 0.501 45 M N 2.346 122.046 119.600 0.167 0.000 2.250 45 M HA 0.013 4.493 4.480 0.000 0.000 0.337 45 M C 1.203 177.569 176.300 0.111 0.000 1.161 45 M CA 0.361 55.735 55.300 0.123 0.000 1.088 45 M CB 0.600 33.302 32.600 0.170 0.000 1.639 45 M HN 0.733 nan 8.290 nan 0.000 0.447 46 S N -0.812 114.919 115.700 0.051 0.000 2.517 46 S HA 0.047 4.517 4.470 0.000 0.000 0.214 46 S C 0.749 175.366 174.600 0.028 0.000 0.991 46 S CA -0.083 58.140 58.200 0.039 0.000 0.906 46 S CB -0.456 62.751 63.200 0.011 0.000 0.789 46 S HN 0.818 nan 8.310 nan 0.000 0.513 47 T N 0.076 114.644 114.554 0.022 0.000 2.918 47 T HA 0.711 5.061 4.350 0.000 0.000 0.283 47 T C 0.245 174.986 174.700 0.069 0.000 1.001 47 T CA -0.408 61.706 62.100 0.025 0.000 1.041 47 T CB 1.440 70.302 68.868 -0.010 0.000 1.028 47 T HN 0.235 nan 8.240 nan 0.000 0.511 48 A N 2.802 125.664 122.820 0.071 0.000 3.118 48 A HA 0.537 4.857 4.320 0.000 0.000 0.256 48 A C 0.227 177.893 177.584 0.137 0.000 1.667 48 A CA -0.617 51.484 52.037 0.106 0.000 1.338 48 A CB -1.086 17.966 19.000 0.087 0.000 1.127 48 A HN 0.825 nan 8.150 nan 0.000 0.634 49 M N 0.460 120.159 119.600 0.164 0.000 2.690 49 M HA 0.729 5.209 4.480 0.000 0.000 0.302 49 M C -0.845 175.613 176.300 0.265 0.000 1.234 49 M CA -0.705 54.691 55.300 0.160 0.000 0.853 49 M CB 2.313 34.995 32.600 0.136 0.000 1.748 49 M HN 0.533 nan 8.290 nan 0.000 0.469 50 F N -1.208 118.828 119.950 0.143 0.000 2.603 50 F HA 0.677 5.204 4.527 0.000 0.000 0.317 50 F C -1.471 174.135 175.800 -0.324 0.000 1.066 50 F CA -1.434 56.591 58.000 0.042 0.000 0.941 50 F CB 0.494 39.529 39.000 0.059 0.000 1.291 50 F HN 0.339 nan 8.300 nan 0.000 0.472 51 Y N 2.257 122.377 120.300 -0.299 0.000 2.544 51 Y HA 0.255 4.805 4.550 0.000 0.000 0.330 51 Y C -1.609 174.148 175.900 -0.237 0.000 1.136 51 Y CA -1.455 56.211 58.100 -0.724 0.000 1.417 51 Y CB 0.275 38.459 38.460 -0.460 0.000 1.229 51 Y HN 0.406 nan 8.280 nan 0.000 0.532 52 P HA 0.022 nan 4.420 nan 0.000 0.236 52 P C -0.359 176.999 177.300 0.097 0.000 1.177 52 P CA 0.734 63.833 63.100 -0.003 0.000 0.773 52 P CB 0.337 31.988 31.700 -0.083 0.000 0.878 53 C N -0.770 118.588 119.300 0.097 0.000 2.971 53 C HA 0.364 4.824 4.460 0.000 0.000 0.310 53 C C 0.192 175.267 174.990 0.143 0.000 1.285 53 C CA -1.066 58.027 59.018 0.124 0.000 1.593 53 C CB 1.284 29.106 27.740 0.136 0.000 2.076 53 C HN 0.111 nan 8.230 nan 0.000 0.472 54 N N 0.821 119.586 118.700 0.109 0.000 2.395 54 N HA 0.081 4.821 4.740 0.000 0.000 0.246 54 N C -1.148 174.455 175.510 0.155 0.000 1.246 54 N CA 0.449 53.557 53.050 0.097 0.000 0.879 54 N CB 0.354 38.873 38.487 0.053 0.000 1.098 54 N HN 0.725 nan 8.380 nan 0.000 0.444 55 Y N -0.032 120.232 120.300 -0.060 0.000 2.376 55 Y HA 0.579 5.129 4.550 0.000 0.000 0.340 55 Y C 0.201 176.090 175.900 -0.018 0.000 0.965 55 Y CA -0.405 57.668 58.100 -0.045 0.000 1.078 55 Y CB 1.133 39.446 38.460 -0.245 0.000 1.193 55 Y HN 0.639 nan 8.280 nan 0.000 0.452 56 G N 3.441 111.971 108.800 -0.450 0.000 2.726 56 G HA2 0.407 4.367 3.960 0.000 0.000 0.198 56 G HA3 0.407 4.367 3.960 0.000 0.000 0.198 56 G C -1.981 172.756 174.900 -0.270 0.000 1.195 56 G CA -0.153 44.734 45.100 -0.354 0.000 0.951 56 G HN 0.793 nan 8.290 nan 0.000 0.532 57 Y N -1.293 118.870 120.300 -0.228 0.000 2.655 57 Y HA 0.805 5.355 4.550 0.000 0.000 0.336 57 Y C -0.909 174.940 175.900 -0.085 0.000 1.154 57 Y CA -1.760 56.244 58.100 -0.159 0.000 1.055 57 Y CB 1.008 39.384 38.460 -0.140 0.000 1.295 57 Y HN 0.488 nan 8.280 nan 0.000 0.465 58 I N 2.870 123.467 120.570 0.044 0.000 2.315 58 I HA 0.222 4.392 4.170 0.000 0.000 0.291 58 I C -0.075 176.137 176.117 0.158 0.000 1.006 58 I CA -0.518 60.789 61.300 0.012 0.000 1.265 58 I CB 0.876 38.906 38.000 0.049 0.000 1.387 58 I HN 0.614 nan 8.210 nan 0.000 0.475 59 N N 4.744 123.471 118.700 0.046 0.000 2.415 59 N HA -0.009 4.731 4.740 0.000 0.000 0.248 59 N C 0.295 175.833 175.510 0.045 0.000 1.271 59 N CA 0.617 53.688 53.050 0.036 0.000 0.913 59 N CB 0.219 38.573 38.487 -0.222 0.000 1.129 59 N HN 0.547 nan 8.380 nan 0.000 0.444 60 H N -2.022 117.162 119.070 0.190 0.000 2.903 60 H HA -0.142 4.414 4.556 0.000 0.000 0.285 60 H C -0.517 174.930 175.328 0.198 0.000 1.231 60 H CA 1.160 57.315 56.048 0.178 0.000 1.135 60 H CB -2.461 27.467 29.762 0.276 0.000 1.328 60 H HN 0.639 nan 8.280 nan 0.000 0.388 61 T N -2.023 112.671 114.554 0.233 0.000 2.912 61 T HA 0.591 4.941 4.350 0.000 0.000 0.299 61 T C -0.425 174.329 174.700 0.089 0.000 1.052 61 T CA -1.090 61.123 62.100 0.187 0.000 0.996 61 T CB 2.865 71.852 68.868 0.198 0.000 1.070 61 T HN 0.159 nan 8.240 nan 0.000 0.465 62 L N 3.099 124.353 121.223 0.052 0.000 2.406 62 L HA 0.681 5.021 4.340 0.000 0.000 0.270 62 L C 0.249 177.127 176.870 0.013 0.000 0.982 62 L CA -0.123 54.726 54.840 0.015 0.000 0.843 62 L CB 1.710 43.765 42.059 -0.007 0.000 1.225 62 L HN 1.076 nan 8.230 nan 0.000 0.412 63 S N 4.295 119.999 115.700 0.008 0.000 2.652 63 S HA 0.306 4.776 4.470 0.000 0.000 0.267 63 S C 1.049 175.645 174.600 -0.007 0.000 1.201 63 S CA -0.678 57.525 58.200 0.005 0.000 0.996 63 S CB 0.646 63.847 63.200 0.002 0.000 1.054 63 S HN 0.593 nan 8.310 nan 0.000 0.561 64 L N 1.580 122.797 121.223 -0.009 0.000 2.201 64 L HA 0.001 4.341 4.340 0.000 0.000 0.212 64 L C 1.689 178.547 176.870 -0.020 0.000 1.105 64 L CA 1.666 56.498 54.840 -0.014 0.000 0.775 64 L CB -1.978 40.073 42.059 -0.015 0.000 0.913 64 L HN 0.954 nan 8.230 nan 0.000 0.440 65 N N -0.598 118.088 118.700 -0.023 0.000 2.362 65 N HA 0.118 4.859 4.740 0.000 0.000 0.211 65 N C 1.225 176.718 175.510 -0.028 0.000 1.170 65 N CA 0.719 53.753 53.050 -0.028 0.000 0.828 65 N CB -0.058 38.409 38.487 -0.032 0.000 1.034 65 N HN 0.247 nan 8.380 nan 0.000 0.475 66 G N -1.204 107.580 108.800 -0.027 0.000 2.199 66 G HA2 -0.237 3.724 3.960 0.000 0.000 0.254 66 G HA3 -0.237 3.724 3.960 0.000 0.000 0.254 66 G C -0.619 174.257 174.900 -0.041 0.000 0.982 66 G CA 0.367 45.447 45.100 -0.033 0.000 0.632 66 G HN 0.503 nan 8.290 nan 0.000 0.529 67 D N 0.417 120.793 120.400 -0.040 0.000 2.493 67 D HA 0.572 5.212 4.640 0.000 0.000 0.239 67 D C -2.492 173.783 176.300 -0.043 0.000 1.049 67 D CA -1.364 52.599 54.000 -0.061 0.000 1.008 67 D CB 1.894 42.652 40.800 -0.071 0.000 1.398 67 D HN 0.032 nan 8.370 nan 0.000 0.513 68 P HA 0.033 nan 4.420 nan 0.000 0.270 68 P C -0.060 177.262 177.300 0.037 0.000 1.223 68 P CA -0.372 62.732 63.100 0.007 0.000 0.785 68 P CB 0.468 32.182 31.700 0.024 0.000 0.923 69 V N 2.616 122.572 119.914 0.071 0.000 2.599 69 V HA -0.010 4.110 4.120 0.000 0.000 0.300 69 V C 0.764 176.890 176.094 0.053 0.000 1.034 69 V CA 0.522 62.853 62.300 0.053 0.000 1.115 69 V CB -0.480 31.378 31.823 0.057 0.000 0.934 69 V HN 0.667 nan 8.190 nan 0.000 0.485 70 D N 4.781 125.192 120.400 0.018 0.000 2.229 70 D HA 0.607 5.247 4.640 0.000 0.000 0.249 70 D C -0.634 175.645 176.300 -0.035 0.000 1.027 70 D CA -0.558 53.413 54.000 -0.048 0.000 0.923 70 D CB 1.958 42.717 40.800 -0.068 0.000 1.174 70 D HN 0.218 nan 8.370 nan 0.000 0.443 71 V N 0.557 120.410 119.914 -0.102 0.000 2.808 71 V HA 0.338 4.458 4.120 0.000 0.000 0.308 71 V C -0.414 175.717 176.094 0.061 0.000 1.099 71 V CA -0.909 61.386 62.300 -0.008 0.000 0.920 71 V CB 1.737 33.538 31.823 -0.036 0.000 1.014 71 V HN 0.494 nan 8.190 nan 0.000 0.425 72 L N 4.017 125.339 121.223 0.165 0.000 2.295 72 L HA 0.706 5.046 4.340 0.000 0.000 0.285 72 L C -0.607 176.325 176.870 0.103 0.000 1.035 72 L CA -0.618 54.349 54.840 0.212 0.000 0.806 72 L CB 1.802 44.042 42.059 0.302 0.000 1.214 72 L HN 0.419 nan 8.230 nan 0.000 0.426 73 V N 4.298 124.253 119.914 0.068 0.000 2.340 73 V HA 0.293 4.413 4.120 0.000 0.000 0.277 73 V C -2.125 173.955 176.094 -0.023 0.000 1.017 73 V CA -1.620 60.672 62.300 -0.014 0.000 0.820 73 V CB 1.244 33.045 31.823 -0.036 0.000 1.028 73 V HN 0.586 nan 8.190 nan 0.000 0.436 74 P HA 0.157 nan 4.420 nan 0.000 0.264 74 P C -0.106 177.130 177.300 -0.105 0.000 1.193 74 P CA 0.604 63.683 63.100 -0.036 0.000 0.763 74 P CB 0.757 32.453 31.700 -0.006 0.000 0.810 75 T N -0.133 114.430 114.554 0.015 0.000 2.883 75 T HA 0.524 4.874 4.350 0.000 0.000 0.296 75 T C -1.922 172.837 174.700 0.098 0.000 1.117 75 T CA -1.686 60.458 62.100 0.073 0.000 1.006 75 T CB 1.073 69.976 68.868 0.059 0.000 1.191 75 T HN 0.100 nan 8.240 nan 0.000 0.508 76 P HA 0.118 nan 4.420 nan 0.000 0.221 76 P C -0.697 176.253 177.300 -0.584 0.000 1.150 76 P CA 0.863 63.823 63.100 -0.234 0.000 0.800 76 P CB -0.126 31.423 31.700 -0.252 0.000 0.787 77 Y N -1.421 118.921 120.300 0.070 0.000 2.492 77 Y HA 0.445 4.995 4.550 0.000 0.000 0.346 77 Y C -2.425 173.498 175.900 0.039 0.000 0.997 77 Y CA -3.131 54.996 58.100 0.044 0.000 1.025 77 Y CB 0.824 39.304 38.460 0.033 0.000 1.263 77 Y HN -0.278 nan 8.280 nan 0.000 0.454 78 P HA 0.142 nan 4.420 nan 0.000 0.268 78 P C -0.683 176.677 177.300 0.099 0.000 1.205 78 P CA 0.073 63.237 63.100 0.107 0.000 0.771 78 P CB 0.673 32.422 31.700 0.083 0.000 0.858 79 L N 2.053 123.316 121.223 0.067 0.000 2.375 79 L HA 0.297 4.637 4.340 0.000 0.000 0.268 79 L C 0.918 177.801 176.870 0.022 0.000 1.058 79 L CA -1.101 53.765 54.840 0.043 0.000 0.803 79 L CB 0.602 42.677 42.059 0.026 0.000 1.212 79 L HN 0.276 nan 8.230 nan 0.000 0.451 80 Q N 1.569 121.370 119.800 0.002 0.000 2.337 80 Q HA 0.205 4.545 4.340 0.000 0.000 0.270 80 Q C -2.220 173.757 176.000 -0.037 0.000 1.002 80 Q CA -1.604 54.187 55.803 -0.020 0.000 0.888 80 Q CB 0.668 29.388 28.738 -0.031 0.000 1.222 80 Q HN 0.219 nan 8.270 nan 0.000 0.400 81 P HA 0.037 nan 4.420 nan 0.000 0.268 81 P C 0.568 177.812 177.300 -0.093 0.000 1.204 81 P CA 0.652 63.697 63.100 -0.091 0.000 0.768 81 P CB 0.495 32.072 31.700 -0.205 0.000 0.842 82 G N 1.520 110.279 108.800 -0.069 0.000 2.176 82 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 82 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 82 G C 0.303 175.161 174.900 -0.070 0.000 0.979 82 G CA 0.331 45.394 45.100 -0.061 0.000 0.641 82 G HN 0.792 nan 8.290 nan 0.000 0.530 83 S N -0.863 114.795 115.700 -0.069 0.000 2.652 83 S HA 0.776 5.246 4.470 0.000 0.000 0.270 83 S C -0.107 174.438 174.600 -0.092 0.000 1.243 83 S CA -0.306 57.852 58.200 -0.070 0.000 0.999 83 S CB 2.740 65.911 63.200 -0.047 0.000 0.973 83 S HN 1.033 nan 8.310 nan 0.000 0.544 84 V N 1.891 121.746 119.914 -0.098 0.000 2.448 84 V HA 0.607 4.727 4.120 0.000 0.000 0.295 84 V C -0.475 175.593 176.094 -0.044 0.000 1.025 84 V CA -0.704 61.528 62.300 -0.114 0.000 0.859 84 V CB 0.956 32.657 31.823 -0.204 0.000 0.988 84 V HN 0.931 nan 8.190 nan 0.000 0.431 85 I N 3.422 123.995 120.570 0.005 0.000 2.498 85 I HA 0.598 4.768 4.170 0.000 0.000 0.290 85 I C -0.229 175.965 176.117 0.128 0.000 1.032 85 I CA -0.567 60.767 61.300 0.056 0.000 1.073 85 I CB 1.568 39.575 38.000 0.011 0.000 1.251 85 I HN 0.626 nan 8.210 nan 0.000 0.426 86 R N 6.263 126.855 120.500 0.154 0.000 2.347 86 R HA 0.586 4.926 4.340 0.000 0.000 0.304 86 R C -1.410 174.909 176.300 0.030 0.000 1.072 86 R CA -0.012 56.120 56.100 0.053 0.000 0.980 86 R CB 0.291 30.584 30.300 -0.012 0.000 0.986 86 R HN 0.880 nan 8.270 nan 0.000 0.448 87 C N 2.802 122.097 119.300 -0.009 0.000 3.291 87 C HA 0.576 5.036 4.460 0.000 0.000 0.316 87 C C -0.948 174.034 174.990 -0.012 0.000 1.391 87 C CA -0.958 58.058 59.018 -0.004 0.000 1.394 87 C CB 2.193 29.907 27.740 -0.044 0.000 1.744 87 C HN 0.935 nan 8.230 nan 0.000 0.461 88 R N 1.105 121.581 120.500 -0.040 0.000 2.561 88 R HA 0.621 4.961 4.340 0.000 0.000 0.297 88 R C -3.239 173.030 176.300 -0.051 0.000 0.969 88 R CA -1.111 54.957 56.100 -0.053 0.000 0.879 88 R CB 1.695 31.949 30.300 -0.077 0.000 1.178 88 R HN 0.384 nan 8.270 nan 0.000 0.445 89 P HA -0.002 nan 4.420 nan 0.000 0.271 89 P C 0.402 177.693 177.300 -0.015 0.000 1.216 89 P CA -0.356 62.732 63.100 -0.020 0.000 0.776 89 P CB 1.250 32.942 31.700 -0.013 0.000 0.881 90 V N -0.910 119.006 119.914 0.003 0.000 3.380 90 V HA 0.649 4.769 4.120 0.000 0.000 0.277 90 V C 0.432 176.546 176.094 0.033 0.000 1.590 90 V CA 0.553 62.852 62.300 -0.002 0.000 1.019 90 V CB 0.166 31.971 31.823 -0.029 0.000 0.828 90 V HN 0.741 nan 8.190 nan 0.000 0.427 91 G N -0.700 108.147 108.800 0.078 0.000 2.349 91 G HA2 0.537 4.497 3.960 0.000 0.000 0.294 91 G HA3 0.537 4.497 3.960 0.000 0.000 0.294 91 G C -2.071 172.945 174.900 0.194 0.000 1.380 91 G CA 0.111 45.301 45.100 0.149 0.000 0.811 91 G HN 1.092 nan 8.290 nan 0.000 0.519 92 V N -0.240 119.820 119.914 0.244 0.000 2.777 92 V HA 0.717 4.837 4.120 0.000 0.000 0.306 92 V C -1.584 174.496 176.094 -0.024 0.000 1.112 92 V CA -0.859 61.503 62.300 0.102 0.000 0.917 92 V CB 1.665 33.505 31.823 0.030 0.000 1.018 92 V HN 1.161 nan 8.190 nan 0.000 0.426 93 L N 7.195 128.228 121.223 -0.318 0.000 2.260 93 L HA 0.617 4.957 4.340 0.000 0.000 0.289 93 L C -0.136 176.482 176.870 -0.421 0.000 1.057 93 L CA 0.196 54.599 54.840 -0.728 0.000 0.811 93 L CB 0.784 42.296 42.059 -0.912 0.000 1.184 93 L HN 0.592 nan 8.230 nan 0.000 0.429 94 K N 7.381 127.561 120.400 -0.367 0.000 2.185 94 K HA 0.592 4.912 4.320 0.000 0.000 0.269 94 K C -0.531 175.948 176.600 -0.203 0.000 0.987 94 K CA -0.300 55.856 56.287 -0.218 0.000 0.865 94 K CB 1.739 34.160 32.500 -0.132 0.000 1.090 94 K HN 0.778 nan 8.250 nan 0.000 0.450 95 M N -0.581 118.925 119.600 -0.158 0.000 2.667 95 M HA 0.528 5.008 4.480 0.000 0.000 0.286 95 M C -0.635 175.624 176.300 -0.069 0.000 1.270 95 M CA -0.888 54.344 55.300 -0.114 0.000 0.826 95 M CB 2.018 34.540 32.600 -0.130 0.000 1.743 95 M HN 0.118 nan 8.290 nan 0.000 0.460 96 T N 1.268 115.810 114.554 -0.020 0.000 2.824 96 T HA 0.529 4.879 4.350 0.000 0.000 0.282 96 T C -0.993 173.647 174.700 -0.099 0.000 0.993 96 T CA -0.652 61.434 62.100 -0.022 0.000 0.967 96 T CB 1.485 70.398 68.868 0.075 0.000 0.960 96 T HN 0.758 nan 8.240 nan 0.000 0.441 97 D N 1.253 121.483 120.400 -0.282 0.000 2.506 97 D HA 0.184 4.824 4.640 0.000 0.000 0.254 97 D C 1.315 177.039 176.300 -0.960 0.000 1.089 97 D CA -0.723 52.904 54.000 -0.622 0.000 1.050 97 D CB 0.767 41.346 40.800 -0.368 0.000 1.221 97 D HN 0.495 nan 8.370 nan 0.000 0.589 98 E N 0.143 119.548 120.200 -1.325 0.000 2.169 98 E HA -0.247 4.103 4.350 0.000 0.000 0.202 98 E C 0.615 177.043 176.600 -0.287 0.000 1.016 98 E CA 1.610 57.535 56.400 -0.792 0.000 0.817 98 E CB -0.669 28.725 29.700 -0.510 0.000 0.736 98 E HN 0.455 nan 8.360 nan 0.000 0.462 99 A N 1.559 124.234 122.820 -0.241 0.000 3.245 99 A HA 0.544 4.864 4.320 0.000 0.000 0.282 99 A C 0.888 178.414 177.584 -0.097 0.000 1.417 99 A CA 0.282 52.248 52.037 -0.119 0.000 1.149 99 A CB -0.588 18.352 19.000 -0.100 0.000 1.155 99 A HN 0.490 nan 8.150 nan 0.000 0.602 100 G N 0.616 109.372 108.800 -0.074 0.000 2.633 100 G HA2 -0.249 3.711 3.960 0.000 0.000 0.263 100 G HA3 -0.249 3.711 3.960 0.000 0.000 0.263 100 G C -0.145 174.721 174.900 -0.056 0.000 1.310 100 G CA -0.005 45.072 45.100 -0.038 0.000 0.914 100 G HN 0.798 nan 8.290 nan 0.000 0.569 101 E N 0.770 120.946 120.200 -0.039 0.000 2.568 101 E HA 0.223 4.573 4.350 0.000 0.000 0.262 101 E C -0.398 176.163 176.600 -0.065 0.000 0.961 101 E CA 0.750 57.122 56.400 -0.047 0.000 0.945 101 E CB 0.508 30.186 29.700 -0.036 0.000 0.924 101 E HN 0.450 nan 8.360 nan 0.000 0.467 102 D N 0.375 120.725 120.400 -0.083 0.000 2.619 102 D HA 0.525 5.165 4.640 0.000 0.000 0.241 102 D C -1.500 174.732 176.300 -0.114 0.000 1.087 102 D CA -0.552 53.392 54.000 -0.093 0.000 0.851 102 D CB 1.758 42.494 40.800 -0.106 0.000 1.474 102 D HN 0.426 nan 8.370 nan 0.000 0.478 103 A N 2.654 125.412 122.820 -0.102 0.000 2.355 103 A HA 0.742 5.062 4.320 0.000 0.000 0.324 103 A C -0.850 176.653 177.584 -0.136 0.000 1.117 103 A CA -0.727 51.237 52.037 -0.121 0.000 0.785 103 A CB 1.221 20.177 19.000 -0.074 0.000 1.254 103 A HN 0.372 nan 8.150 nan 0.000 0.453 104 K N 2.998 123.288 120.400 -0.183 0.000 2.463 104 K HA 0.444 4.764 4.320 0.000 0.000 0.255 104 K C -0.925 175.646 176.600 -0.049 0.000 0.942 104 K CA -0.340 55.869 56.287 -0.130 0.000 0.814 104 K CB 1.735 34.072 32.500 -0.270 0.000 1.122 104 K HN 0.668 nan 8.250 nan 0.000 0.425 105 L N 1.596 122.826 121.223 0.012 0.000 2.466 105 L HA 0.369 4.709 4.340 0.000 0.000 0.257 105 L C 0.290 177.226 176.870 0.110 0.000 1.189 105 L CA -1.005 53.868 54.840 0.054 0.000 0.813 105 L CB 0.456 42.537 42.059 0.038 0.000 1.118 105 L HN 0.168 nan 8.230 nan 0.000 0.471 106 V N 0.865 120.868 119.914 0.149 0.000 2.417 106 V HA 0.709 4.829 4.120 0.000 0.000 0.291 106 V C 0.135 176.262 176.094 0.056 0.000 1.024 106 V CA -0.458 61.923 62.300 0.135 0.000 0.861 106 V CB 1.319 33.259 31.823 0.194 0.000 0.985 106 V HN 0.894 nan 8.190 nan 0.000 0.436 107 A N 4.360 127.188 122.820 0.012 0.000 2.435 107 A HA 0.945 5.265 4.320 0.000 0.000 0.304 107 A C -0.614 176.914 177.584 -0.093 0.000 1.064 107 A CA -0.617 51.400 52.037 -0.034 0.000 0.727 107 A CB 2.073 21.051 19.000 -0.036 0.000 1.284 107 A HN 1.299 nan 8.150 nan 0.000 0.415 108 V N -0.996 118.835 119.914 -0.138 0.000 2.769 108 V HA 0.753 4.873 4.120 0.000 0.000 0.312 108 V C -2.928 173.028 176.094 -0.229 0.000 1.058 108 V CA -2.883 59.247 62.300 -0.284 0.000 0.952 108 V CB 1.210 32.862 31.823 -0.284 0.000 1.019 108 V HN 0.645 nan 8.190 nan 0.000 0.445 109 P HA 0.041 nan 4.420 nan 0.000 0.264 109 P C -0.323 176.983 177.300 0.010 0.000 1.183 109 P CA 0.441 63.475 63.100 -0.111 0.000 0.763 109 P CB 0.034 31.678 31.700 -0.094 0.000 0.807 110 H N 2.179 121.230 119.070 -0.032 0.000 2.757 110 H HA 0.104 4.660 4.556 0.000 0.000 0.370 110 H C 0.915 176.259 175.328 0.027 0.000 1.172 110 H CA 0.654 56.693 56.048 -0.014 0.000 1.426 110 H CB 0.790 30.529 29.762 -0.039 0.000 1.438 110 H HN 0.279 nan 8.280 nan 0.000 0.612 111 S N 2.792 118.439 115.700 -0.090 0.000 2.423 111 S HA -0.145 4.325 4.470 0.000 0.000 0.231 111 S C 1.940 176.672 174.600 0.219 0.000 1.014 111 S CA 1.161 59.398 58.200 0.061 0.000 0.965 111 S CB -0.033 63.135 63.200 -0.053 0.000 0.785 111 S HN 0.724 nan 8.310 nan 0.000 0.495 112 K N 0.792 121.452 120.400 0.435 0.000 2.362 112 K HA -0.009 4.311 4.320 0.000 0.000 0.200 112 K C 1.372 178.055 176.600 0.139 0.000 1.046 112 K CA 0.941 57.350 56.287 0.203 0.000 0.952 112 K CB -0.148 32.404 32.500 0.087 0.000 0.753 112 K HN 0.204 nan 8.250 nan 0.000 0.466 113 L N 0.332 121.651 121.223 0.160 0.000 2.354 113 L HA 0.189 4.529 4.340 0.000 0.000 0.212 113 L C 0.673 177.618 176.870 0.125 0.000 1.091 113 L CA 0.551 55.461 54.840 0.117 0.000 0.828 113 L CB 0.771 42.898 42.059 0.114 0.000 0.973 113 L HN 0.298 nan 8.230 nan 0.000 0.461 114 S N -2.172 113.617 115.700 0.148 0.000 2.565 114 S HA 0.357 4.827 4.470 0.000 0.000 0.274 114 S C -0.082 174.604 174.600 0.144 0.000 1.144 114 S CA -0.597 57.696 58.200 0.154 0.000 0.849 114 S CB 1.203 64.537 63.200 0.223 0.000 1.103 114 S HN -0.046 nan 8.310 nan 0.000 0.455 115 K N 1.324 121.782 120.400 0.097 0.000 2.358 115 K HA 0.354 4.674 4.320 0.000 0.000 0.197 115 K C 1.104 177.731 176.600 0.044 0.000 1.025 115 K CA 0.218 56.547 56.287 0.070 0.000 1.104 115 K CB 0.189 32.710 32.500 0.035 0.000 0.855 115 K HN 0.642 nan 8.250 nan 0.000 0.531 116 E N -0.736 119.458 120.200 -0.010 0.000 2.478 116 E HA -0.122 4.228 4.350 0.000 0.000 0.198 116 E C 0.064 176.469 176.600 -0.324 0.000 1.046 116 E CA 0.830 57.095 56.400 -0.225 0.000 0.870 116 E CB 0.155 29.610 29.700 -0.408 0.000 0.818 116 E HN 0.397 nan 8.360 nan 0.000 0.527 117 Y N -0.888 119.482 120.300 0.116 0.000 2.588 117 Y HA 0.118 4.668 4.550 0.000 0.000 0.247 117 Y C 1.102 177.008 175.900 0.011 0.000 1.157 117 Y CA -0.506 57.623 58.100 0.050 0.000 1.215 117 Y CB 0.545 38.993 38.460 -0.020 0.000 1.245 117 Y HN -0.095 nan 8.280 nan 0.000 0.534 118 D N 0.322 120.842 120.400 0.201 0.000 2.126 118 D HA -0.232 4.408 4.640 0.000 0.000 0.190 118 D C 2.129 178.495 176.300 0.110 0.000 1.001 118 D CA 2.032 56.103 54.000 0.118 0.000 0.841 118 D CB -0.318 40.537 40.800 0.090 0.000 0.949 118 D HN 0.522 nan 8.370 nan 0.000 0.446 119 H N -0.012 119.053 119.070 -0.009 0.000 2.560 119 H HA -0.021 4.535 4.556 0.000 0.000 0.283 119 H C 0.448 175.776 175.328 -0.000 0.000 1.028 119 H CA 0.288 56.329 56.048 -0.012 0.000 1.221 119 H CB -0.867 28.879 29.762 -0.026 0.000 1.363 119 H HN 0.196 nan 8.280 nan 0.000 0.594 120 I N 1.833 122.112 120.570 -0.484 0.000 2.291 120 I HA 0.081 4.251 4.170 0.000 0.000 0.292 120 I C 0.719 176.753 176.117 -0.139 0.000 1.064 120 I CA -0.101 61.001 61.300 -0.329 0.000 1.269 120 I CB 1.199 39.025 38.000 -0.291 0.000 1.418 120 I HN -0.053 nan 8.210 nan 0.000 0.485 121 K N 2.317 122.658 120.400 -0.097 0.000 2.399 121 K HA 0.201 4.521 4.320 0.000 0.000 0.196 121 K C 0.091 176.663 176.600 -0.047 0.000 1.117 121 K CA 0.356 56.608 56.287 -0.058 0.000 0.965 121 K CB 0.495 32.973 32.500 -0.037 0.000 0.983 121 K HN 0.541 nan 8.250 nan 0.000 0.531 122 D N -2.291 118.078 120.400 -0.052 0.000 2.759 122 D HA 0.034 4.674 4.640 0.000 0.000 0.321 122 D C -0.012 176.257 176.300 -0.052 0.000 1.267 122 D CA -0.341 53.637 54.000 -0.036 0.000 0.933 122 D CB 1.321 42.109 40.800 -0.021 0.000 1.431 122 D HN -0.217 nan 8.370 nan 0.000 0.504 123 V N 1.400 121.292 119.914 -0.037 0.000 2.667 123 V HA -0.083 4.037 4.120 0.000 0.000 0.252 123 V C 1.240 177.250 176.094 -0.139 0.000 1.065 123 V CA 1.499 63.758 62.300 -0.069 0.000 1.083 123 V CB -0.468 31.372 31.823 0.029 0.000 0.692 123 V HN 0.370 nan 8.190 nan 0.000 0.468 124 N N 0.523 119.171 118.700 -0.086 0.000 2.515 124 N HA -0.050 4.690 4.740 0.000 0.000 0.185 124 N C 1.139 176.597 175.510 -0.088 0.000 1.109 124 N CA 0.999 53.996 53.050 -0.088 0.000 0.903 124 N CB -0.185 38.275 38.487 -0.045 0.000 0.969 124 N HN 0.547 nan 8.380 nan 0.000 0.450 125 D N 0.121 120.466 120.400 -0.091 0.000 2.333 125 D HA 0.057 4.697 4.640 0.000 0.000 0.208 125 D C 0.527 176.761 176.300 -0.109 0.000 0.984 125 D CA 0.085 54.031 54.000 -0.089 0.000 0.873 125 D CB 0.561 41.294 40.800 -0.112 0.000 0.935 125 D HN 0.224 nan 8.370 nan 0.000 0.521 126 L N 2.124 123.263 121.223 -0.140 0.000 2.426 126 L HA 0.159 4.499 4.340 0.000 0.000 0.271 126 L C -1.987 174.810 176.870 -0.121 0.000 1.169 126 L CA -1.594 53.161 54.840 -0.141 0.000 0.836 126 L CB 0.034 41.956 42.059 -0.227 0.000 1.112 126 L HN -0.290 nan 8.230 nan 0.000 0.465 127 P HA -0.036 nan 4.420 nan 0.000 0.265 127 P C 0.118 177.369 177.300 -0.082 0.000 1.187 127 P CA 0.018 63.089 63.100 -0.048 0.000 0.766 127 P CB 0.637 32.330 31.700 -0.011 0.000 0.820 128 E N 1.770 121.928 120.200 -0.069 0.000 2.106 128 E HA -0.125 4.225 4.350 0.000 0.000 0.192 128 E C 1.556 178.132 176.600 -0.040 0.000 0.984 128 E CA 0.886 57.241 56.400 -0.076 0.000 0.806 128 E CB -0.732 28.940 29.700 -0.045 0.000 0.750 128 E HN 0.336 nan 8.360 nan 0.000 0.458 129 L N 0.283 121.496 121.223 -0.017 0.000 2.017 129 L HA -0.129 4.211 4.340 0.000 0.000 0.208 129 L C 2.201 179.081 176.870 0.017 0.000 1.073 129 L CA 1.500 56.343 54.840 0.005 0.000 0.745 129 L CB -0.784 41.279 42.059 0.006 0.000 0.894 129 L HN 0.218 nan 8.230 nan 0.000 0.432 130 L N -0.334 120.893 121.223 0.007 0.000 2.046 130 L HA -0.216 4.124 4.340 0.000 0.000 0.208 130 L C 2.467 179.366 176.870 0.048 0.000 1.077 130 L CA 1.892 56.750 54.840 0.029 0.000 0.747 130 L CB -0.667 41.405 42.059 0.021 0.000 0.896 130 L HN 0.246 nan 8.230 nan 0.000 0.432 131 K N -0.585 119.787 120.400 -0.047 0.000 2.057 131 K HA -0.072 4.248 4.320 0.000 0.000 0.207 131 K C 2.112 178.861 176.600 0.247 0.000 1.049 131 K CA 1.392 57.650 56.287 -0.050 0.000 0.931 131 K CB -0.412 31.790 32.500 -0.497 0.000 0.714 131 K HN 0.496 nan 8.250 nan 0.000 0.440 132 A N 1.029 123.935 122.820 0.143 0.000 1.898 132 A HA -0.222 4.098 4.320 0.000 0.000 0.216 132 A C 2.020 179.728 177.584 0.206 0.000 1.181 132 A CA 1.310 53.461 52.037 0.189 0.000 0.620 132 A CB -0.472 18.590 19.000 0.103 0.000 0.819 132 A HN 0.293 nan 8.150 nan 0.000 0.442 133 Q N -0.368 119.516 119.800 0.141 0.000 2.096 133 Q HA -0.219 4.121 4.340 0.000 0.000 0.208 133 Q C 2.038 178.160 176.000 0.203 0.000 0.993 133 Q CA 1.993 57.874 55.803 0.129 0.000 0.862 133 Q CB -0.446 28.324 28.738 0.053 0.000 0.915 133 Q HN 0.764 nan 8.270 nan 0.000 0.416 134 I N 0.268 120.996 120.570 0.263 0.000 2.163 134 I HA -0.277 3.893 4.170 0.000 0.000 0.240 134 I C 2.489 178.859 176.117 0.421 0.000 1.081 134 I CA 0.870 62.379 61.300 0.348 0.000 1.353 134 I CB -0.553 37.742 38.000 0.492 0.000 1.054 134 I HN 0.187 nan 8.210 nan 0.000 0.407 135 A N 0.378 123.447 122.820 0.415 0.000 1.873 135 A HA -0.333 3.987 4.320 0.000 0.000 0.218 135 A C 2.378 180.106 177.584 0.239 0.000 1.193 135 A CA 2.180 54.392 52.037 0.291 0.000 0.629 135 A CB -1.319 17.862 19.000 0.301 0.000 0.826 135 A HN 0.554 nan 8.150 nan 0.000 0.447 136 H N -1.776 117.397 119.070 0.171 0.000 2.387 136 H HA -0.186 4.370 4.556 0.000 0.000 0.299 136 H C 1.942 177.338 175.328 0.113 0.000 1.099 136 H CA 2.127 58.271 56.048 0.160 0.000 1.315 136 H CB -0.333 29.521 29.762 0.153 0.000 1.380 136 H HN 0.518 nan 8.280 nan 0.000 0.513 137 F N 0.667 120.587 119.950 -0.051 0.000 2.075 137 F HA -0.178 4.349 4.527 0.000 0.000 0.297 137 F C 2.026 177.532 175.800 -0.491 0.000 1.113 137 F CA 1.410 59.198 58.000 -0.354 0.000 1.218 137 F CB -0.921 37.714 39.000 -0.609 0.000 0.984 137 F HN 0.005 nan 8.300 nan 0.000 0.472 138 F N 1.083 120.922 119.950 -0.185 0.000 2.269 138 F HA -0.130 4.397 4.527 0.000 0.000 0.301 138 F C 2.329 178.015 175.800 -0.190 0.000 1.082 138 F CA 1.594 59.431 58.000 -0.271 0.000 1.360 138 F CB -0.705 38.221 39.000 -0.124 0.000 1.041 138 F HN 0.117 nan 8.300 nan 0.000 0.512 139 E N -1.511 118.590 120.200 -0.166 0.000 2.285 139 E HA -0.106 4.244 4.350 0.000 0.000 0.194 139 E C 1.345 177.547 176.600 -0.663 0.000 0.997 139 E CA 0.717 56.891 56.400 -0.377 0.000 0.845 139 E CB -0.006 29.355 29.700 -0.566 0.000 0.782 139 E HN 0.507 nan 8.360 nan 0.000 0.491 140 H N -1.651 117.259 119.070 -0.268 0.000 3.046 140 H HA 0.003 4.559 4.556 0.000 0.000 0.262 140 H C 1.453 176.620 175.328 -0.268 0.000 1.044 140 H CA 0.234 56.118 56.048 -0.274 0.000 1.209 140 H CB 0.347 29.875 29.762 -0.389 0.000 1.507 140 H HN 0.280 nan 8.280 nan 0.000 0.507 141 Y N 1.735 121.672 120.300 -0.605 0.000 2.421 141 Y HA 0.071 4.621 4.550 0.000 0.000 0.292 141 Y C 1.164 176.857 175.900 -0.345 0.000 1.136 141 Y CA 0.339 58.045 58.100 -0.658 0.000 1.255 141 Y CB -0.305 37.338 38.460 -1.362 0.000 0.991 141 Y HN -0.132 nan 8.280 nan 0.000 0.552 142 K N 0.409 120.411 120.400 -0.663 0.000 2.397 142 K HA 0.038 4.358 4.320 0.000 0.000 0.202 142 K C 0.496 176.961 176.600 -0.226 0.000 1.022 142 K CA 0.258 56.235 56.287 -0.518 0.000 1.141 142 K CB 0.188 32.314 32.500 -0.623 0.000 0.857 142 K HN 0.177 nan 8.250 nan 0.000 0.514 143 D N 1.399 121.717 120.400 -0.136 0.000 2.158 143 D HA -0.156 4.484 4.640 0.000 0.000 0.197 143 D C 1.376 177.653 176.300 -0.038 0.000 0.995 143 D CA 1.242 55.218 54.000 -0.039 0.000 0.846 143 D CB 0.183 40.996 40.800 0.021 0.000 0.941 143 D HN 0.226 nan 8.370 nan 0.000 0.456 144 L N -0.019 121.170 121.223 -0.057 0.000 2.607 144 L HA 0.165 4.505 4.340 0.000 0.000 0.228 144 L C 0.283 177.128 176.870 -0.042 0.000 1.123 144 L CA 0.230 55.049 54.840 -0.036 0.000 0.890 144 L CB 0.272 42.316 42.059 -0.026 0.000 1.103 144 L HN -0.201 nan 8.230 nan 0.000 0.468 145 E N 0.762 120.920 120.200 -0.070 0.000 3.588 145 E HA 0.212 4.562 4.350 0.000 0.000 0.213 145 E C -0.317 176.247 176.600 -0.059 0.000 1.168 145 E CA -0.156 56.205 56.400 -0.066 0.000 1.254 145 E CB 0.781 30.422 29.700 -0.098 0.000 1.302 145 E HN 0.143 nan 8.360 nan 0.000 0.429 146 K N -0.642 119.743 120.400 -0.026 0.000 2.148 146 K HA 0.521 4.841 4.320 0.000 0.000 0.239 146 K C 0.872 177.482 176.600 0.016 0.000 1.018 146 K CA 0.027 56.316 56.287 0.004 0.000 0.923 146 K CB 1.411 33.930 32.500 0.033 0.000 1.117 146 K HN 0.416 nan 8.250 nan 0.000 0.477 147 G N 0.408 109.243 108.800 0.057 0.000 2.205 147 G HA2 -0.136 3.824 3.960 0.000 0.000 0.180 147 G HA3 -0.136 3.824 3.960 0.000 0.000 0.180 147 G C -0.246 174.679 174.900 0.041 0.000 1.004 147 G CA -0.345 44.795 45.100 0.066 0.000 0.670 147 G HN 0.339 nan 8.290 nan 0.000 0.496 148 K N 0.385 120.793 120.400 0.013 0.000 2.203 148 K HA 0.733 5.053 4.320 0.000 0.000 0.251 148 K C -0.251 176.362 176.600 0.021 0.000 0.944 148 K CA -0.370 55.847 56.287 -0.117 0.000 0.829 148 K CB 2.122 34.532 32.500 -0.151 0.000 1.125 148 K HN 0.693 nan 8.250 nan 0.000 0.430 149 W N -0.755 120.492 121.300 -0.088 0.000 3.319 149 W HA 0.417 5.077 4.660 0.000 0.000 0.300 149 W C -1.974 174.501 176.519 -0.074 0.000 1.244 149 W CA -0.881 56.409 57.345 -0.091 0.000 1.193 149 W CB 0.085 29.502 29.460 -0.072 0.000 1.359 149 W HN 0.100 nan 8.180 nan 0.000 0.568 150 V N 2.354 122.388 119.914 0.201 0.000 2.709 150 V HA 0.538 4.658 4.120 0.000 0.000 0.308 150 V C -0.614 175.617 176.094 0.229 0.000 1.062 150 V CA -0.635 61.721 62.300 0.094 0.000 0.901 150 V CB 1.791 33.644 31.823 0.049 0.000 1.003 150 V HN 0.458 nan 8.190 nan 0.000 0.425 151 K N 2.246 122.779 120.400 0.222 0.000 2.371 151 K HA 0.741 5.061 4.320 0.000 0.000 0.251 151 K C -1.394 175.231 176.600 0.042 0.000 0.934 151 K CA -0.555 55.811 56.287 0.132 0.000 0.798 151 K CB 2.171 34.778 32.500 0.177 0.000 1.204 151 K HN 0.401 nan 8.250 nan 0.000 0.427 152 V N 4.985 124.901 119.914 0.002 0.000 2.370 152 V HA 0.223 4.343 4.120 0.000 0.000 0.279 152 V C 0.648 176.715 176.094 -0.046 0.000 1.029 152 V CA -0.274 61.996 62.300 -0.050 0.000 0.870 152 V CB 1.423 33.214 31.823 -0.053 0.000 0.984 152 V HN 0.830 nan 8.190 nan 0.000 0.451 153 E N 3.350 123.507 120.200 -0.071 0.000 2.140 153 E HA 0.293 4.644 4.350 0.000 0.000 0.191 153 E C 0.932 177.493 176.600 -0.064 0.000 0.973 153 E CA 0.961 57.332 56.400 -0.049 0.000 0.829 153 E CB 0.800 30.474 29.700 -0.043 0.000 0.781 153 E HN 0.909 nan 8.360 nan 0.000 0.466 154 G N 0.140 108.851 108.800 -0.149 0.000 2.357 154 G HA2 0.044 4.004 3.960 0.000 0.000 0.289 154 G HA3 0.044 4.004 3.960 0.000 0.000 0.289 154 G C -1.981 172.787 174.900 -0.219 0.000 1.302 154 G CA -0.902 44.120 45.100 -0.131 0.000 0.936 154 G HN 0.061 nan 8.290 nan 0.000 0.513 155 W N 1.125 122.437 121.300 0.020 0.000 2.417 155 W HA 0.667 5.327 4.660 0.000 0.000 0.317 155 W C 0.604 177.129 176.519 0.010 0.000 1.121 155 W CA -0.205 57.150 57.345 0.016 0.000 1.208 155 W CB 1.450 30.923 29.460 0.021 0.000 1.253 155 W HN 0.626 nan 8.180 nan 0.000 0.533 156 E N 1.397 121.728 120.200 0.217 0.000 2.316 156 E HA 0.230 4.580 4.350 0.000 0.000 0.258 156 E C -0.083 176.610 176.600 0.154 0.000 0.952 156 E CA -1.091 55.398 56.400 0.148 0.000 0.818 156 E CB 1.050 30.792 29.700 0.071 0.000 1.260 156 E HN 0.408 nan 8.360 nan 0.000 0.416 157 N N -0.191 118.565 118.700 0.094 0.000 2.405 157 N HA 0.174 4.914 4.740 0.000 0.000 0.269 157 N C 0.486 176.030 175.510 0.057 0.000 1.249 157 N CA 0.086 53.178 53.050 0.070 0.000 0.974 157 N CB 0.223 38.737 38.487 0.045 0.000 1.204 157 N HN 0.473 nan 8.380 nan 0.000 0.565 158 A N -0.362 122.480 122.820 0.036 0.000 1.908 158 A HA -0.178 4.143 4.320 0.000 0.000 0.218 158 A C 1.831 179.425 177.584 0.017 0.000 1.181 158 A CA 1.324 53.374 52.037 0.022 0.000 0.627 158 A CB -0.709 18.294 19.000 0.004 0.000 0.818 158 A HN 0.725 nan 8.150 nan 0.000 0.445 159 E N -0.056 120.154 120.200 0.016 0.000 2.072 159 E HA -0.112 4.238 4.350 0.000 0.000 0.191 159 E C 2.325 178.936 176.600 0.018 0.000 0.985 159 E CA 1.252 57.660 56.400 0.013 0.000 0.801 159 E CB -0.692 29.015 29.700 0.012 0.000 0.750 159 E HN 0.584 nan 8.360 nan 0.000 0.452 160 A N 1.408 124.243 122.820 0.025 0.000 1.972 160 A HA -0.053 4.267 4.320 0.000 0.000 0.219 160 A C 2.388 179.986 177.584 0.023 0.000 1.169 160 A CA 1.853 53.905 52.037 0.024 0.000 0.635 160 A CB -0.445 18.572 19.000 0.029 0.000 0.810 160 A HN 0.257 nan 8.150 nan 0.000 0.446 161 A N 0.010 122.847 122.820 0.030 0.000 1.873 161 A HA -0.132 4.188 4.320 0.000 0.000 0.215 161 A C 2.072 179.666 177.584 0.016 0.000 1.186 161 A CA 1.899 53.952 52.037 0.027 0.000 0.616 161 A CB -0.439 18.582 19.000 0.035 0.000 0.823 161 A HN 0.476 nan 8.150 nan 0.000 0.442 162 K N 0.028 120.435 120.400 0.011 0.000 2.103 162 K HA -0.076 4.244 4.320 0.000 0.000 0.207 162 K C 2.197 178.803 176.600 0.011 0.000 1.048 162 K CA 1.301 57.590 56.287 0.003 0.000 0.930 162 K CB -0.378 32.120 32.500 -0.004 0.000 0.716 162 K HN 0.460 nan 8.250 nan 0.000 0.444 163 A N 1.127 123.957 122.820 0.015 0.000 1.877 163 A HA -0.248 4.072 4.320 0.000 0.000 0.216 163 A C 2.143 179.743 177.584 0.027 0.000 1.186 163 A CA 1.947 53.996 52.037 0.020 0.000 0.620 163 A CB -0.544 18.466 19.000 0.017 0.000 0.822 163 A HN 0.324 nan 8.150 nan 0.000 0.443 164 E N 0.306 120.519 120.200 0.023 0.000 2.118 164 E HA -0.170 4.180 4.350 0.000 0.000 0.195 164 E C 1.639 178.263 176.600 0.041 0.000 0.992 164 E CA 1.496 57.912 56.400 0.026 0.000 0.804 164 E CB -0.462 29.247 29.700 0.015 0.000 0.741 164 E HN 0.653 nan 8.360 nan 0.000 0.458 165 I N -0.637 119.955 120.570 0.037 0.000 2.127 165 I HA -0.293 3.877 4.170 0.000 0.000 0.241 165 I C 2.278 178.451 176.117 0.094 0.000 1.075 165 I CA 1.103 62.434 61.300 0.050 0.000 1.334 165 I CB -0.330 37.677 38.000 0.012 0.000 1.040 165 I HN 0.055 nan 8.210 nan 0.000 0.405 166 V N 0.717 120.677 119.914 0.076 0.000 2.358 166 V HA -0.256 3.864 4.120 0.000 0.000 0.246 166 V C 2.610 178.787 176.094 0.138 0.000 1.047 166 V CA 1.968 64.335 62.300 0.112 0.000 1.035 166 V CB -0.805 31.058 31.823 0.065 0.000 0.658 166 V HN 0.499 nan 8.190 nan 0.000 0.452 167 A N -0.633 122.239 122.820 0.086 0.000 1.930 167 A HA -0.165 4.155 4.320 0.000 0.000 0.217 167 A C 2.438 180.062 177.584 0.067 0.000 1.175 167 A CA 2.119 54.194 52.037 0.064 0.000 0.627 167 A CB -0.516 18.508 19.000 0.038 0.000 0.815 167 A HN 0.520 nan 8.150 nan 0.000 0.443 168 S N -1.223 114.528 115.700 0.085 0.000 2.414 168 S HA -0.019 4.451 4.470 0.000 0.000 0.227 168 S C 1.578 176.254 174.600 0.128 0.000 1.022 168 S CA 0.950 59.199 58.200 0.082 0.000 0.958 168 S CB -0.430 62.816 63.200 0.075 0.000 0.797 168 S HN 0.597 nan 8.310 nan 0.000 0.493 169 F N 3.172 123.139 119.950 0.028 0.000 2.075 169 F HA -0.105 4.422 4.527 0.000 0.000 0.297 169 F C 2.287 178.102 175.800 0.024 0.000 1.113 169 F CA 1.446 59.469 58.000 0.037 0.000 1.218 169 F CB -0.350 38.670 39.000 0.034 0.000 0.984 169 F HN 0.036 nan 8.300 nan 0.000 0.472 170 E N 0.324 120.522 120.200 -0.003 0.000 2.058 170 E HA -0.267 4.083 4.350 0.000 0.000 0.194 170 E C 2.409 178.934 176.600 -0.125 0.000 0.997 170 E CA 1.245 57.587 56.400 -0.097 0.000 0.801 170 E CB -0.673 29.038 29.700 0.019 0.000 0.746 170 E HN 0.431 nan 8.360 nan 0.000 0.450 171 R N 0.289 120.752 120.500 -0.062 0.000 2.152 171 R HA -0.083 4.257 4.340 0.000 0.000 0.232 171 R C 2.097 178.349 176.300 -0.080 0.000 1.117 171 R CA 1.054 57.123 56.100 -0.053 0.000 0.981 171 R CB -0.054 30.235 30.300 -0.019 0.000 0.870 171 R HN 0.133 nan 8.270 nan 0.000 0.451 172 A N 1.061 123.809 122.820 -0.120 0.000 1.930 172 A HA -0.136 4.184 4.320 0.000 0.000 0.215 172 A C 1.823 179.311 177.584 -0.160 0.000 1.176 172 A CA 1.178 53.144 52.037 -0.119 0.000 0.632 172 A CB -0.063 18.872 19.000 -0.109 0.000 0.819 172 A HN 0.296 nan 8.150 nan 0.000 0.445 173 K N 0.321 120.571 120.400 -0.251 0.000 2.155 173 K HA -0.024 4.296 4.320 0.000 0.000 0.203 173 K C 1.430 177.950 176.600 -0.133 0.000 1.052 173 K CA 1.327 57.479 56.287 -0.224 0.000 0.948 173 K CB -0.133 32.198 32.500 -0.282 0.000 0.728 173 K HN 0.403 nan 8.250 nan 0.000 0.448 174 N N 1.244 119.875 118.700 -0.115 0.000 2.272 174 N HA -0.042 4.698 4.740 0.000 0.000 0.195 174 N C 0.579 176.053 175.510 -0.060 0.000 1.048 174 N CA 0.846 53.850 53.050 -0.075 0.000 0.912 174 N CB -0.074 38.375 38.487 -0.062 0.000 1.096 174 N HN 0.183 nan 8.380 nan 0.000 0.471 175 K N 0.000 120.368 120.400 -0.053 0.000 2.780 175 K HA 0.000 4.320 4.320 0.000 0.000 0.191 175 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 175 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 175 K HN 0.000 nan 8.250 nan 0.000 0.543