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 3br5_1_D DATA FIRST_RESID 4 DATA SEQUENCE KDKILGVAKE LFIKNGYNAT TTGEIVKLSE SSKGNLYYHF KTKENLFLEI DATA SEQUENCE LNIEESKWQE QWKSEQIKCK TNREKFYLYN ELSLTTQYYY PLQNAIIEFY DATA SEQUENCE TEYYKTNSIN EKMNKLENKY IDAYHVIFKE GNLNGEWSIN DVNAVSKIAA DATA SEQUENCE NAVNGIVTFT XEQNINERIK LMNKFSQIFL NGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.688 176.600 0.147 0.000 0.988 4 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 4 K CB 0.000 32.388 32.500 -0.187 0.000 1.064 5 D N 1.007 121.447 120.400 0.067 0.000 2.183 5 D HA -0.060 4.580 4.640 0.000 0.000 0.203 5 D C 1.863 178.189 176.300 0.043 0.000 0.969 5 D CA 1.607 55.648 54.000 0.068 0.000 0.842 5 D CB 0.362 41.191 40.800 0.048 0.000 0.957 5 D HN 0.327 nan 8.370 nan 0.000 0.484 6 K N 0.681 121.094 120.400 0.021 0.000 2.025 6 K HA -0.030 4.290 4.320 0.000 0.000 0.207 6 K C 2.226 178.819 176.600 -0.012 0.000 1.049 6 K CA 0.302 56.589 56.287 -0.000 0.000 0.933 6 K CB -0.551 31.942 32.500 -0.012 0.000 0.714 6 K HN 0.120 nan 8.250 nan 0.000 0.438 7 I N 0.753 121.326 120.570 0.004 0.000 2.142 7 I HA -0.193 3.977 4.170 0.000 0.000 0.240 7 I C 2.509 178.568 176.117 -0.097 0.000 1.078 7 I CA 1.517 62.795 61.300 -0.037 0.000 1.343 7 I CB -0.983 37.040 38.000 0.039 0.000 1.046 7 I HN 0.208 nan 8.210 nan 0.000 0.405 8 L N 0.679 121.885 121.223 -0.029 0.000 2.042 8 L HA -0.174 4.166 4.340 0.000 0.000 0.210 8 L C 2.712 179.566 176.870 -0.026 0.000 1.076 8 L CA 1.818 56.635 54.840 -0.039 0.000 0.749 8 L CB -1.108 41.000 42.059 0.082 0.000 0.893 8 L HN 0.293 nan 8.230 nan 0.000 0.432 9 G N -0.689 108.106 108.800 -0.008 0.000 2.453 9 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 9 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 9 G C 1.582 176.453 174.900 -0.049 0.000 1.201 9 G CA 0.901 45.994 45.100 -0.012 0.000 0.784 9 G HN 0.166 nan 8.290 nan 0.000 0.545 10 V N 1.884 121.757 119.914 -0.068 0.000 2.252 10 V HA -0.225 3.895 4.120 0.000 0.000 0.249 10 V C 3.390 179.383 176.094 -0.167 0.000 1.056 10 V CA 2.346 64.585 62.300 -0.101 0.000 1.022 10 V CB -1.119 30.645 31.823 -0.098 0.000 0.641 10 V HN 0.496 nan 8.190 nan 0.000 0.445 11 A N 0.066 122.760 122.820 -0.209 0.000 1.908 11 A HA -0.260 4.060 4.320 0.000 0.000 0.218 11 A C 2.474 179.852 177.584 -0.342 0.000 1.181 11 A CA 3.011 54.820 52.037 -0.380 0.000 0.627 11 A CB -0.826 18.008 19.000 -0.277 0.000 0.818 11 A HN 0.573 nan 8.150 nan 0.000 0.445 12 K N -0.189 120.160 120.400 -0.085 0.000 2.009 12 K HA -0.199 4.121 4.320 0.000 0.000 0.210 12 K C 1.877 178.482 176.600 0.008 0.000 1.049 12 K CA 2.229 58.539 56.287 0.039 0.000 0.929 12 K CB -0.802 31.714 32.500 0.027 0.000 0.714 12 K HN 0.568 nan 8.250 nan 0.000 0.440 13 E N -0.181 119.987 120.200 -0.053 0.000 2.358 13 E HA 0.110 4.461 4.350 0.000 0.000 0.195 13 E C 1.859 178.416 176.600 -0.072 0.000 1.010 13 E CA 0.374 56.747 56.400 -0.045 0.000 0.856 13 E CB -0.153 29.518 29.700 -0.048 0.000 0.795 13 E HN 0.555 nan 8.360 nan 0.000 0.504 14 L N -0.927 120.192 121.223 -0.173 0.000 2.044 14 L HA -0.058 4.283 4.340 0.000 0.000 0.205 14 L C 1.893 178.691 176.870 -0.120 0.000 1.075 14 L CA 0.978 55.687 54.840 -0.219 0.000 0.747 14 L CB -0.390 41.433 42.059 -0.393 0.000 0.903 14 L HN 0.200 nan 8.230 nan 0.000 0.435 15 F N -0.073 119.911 119.950 0.056 0.000 2.171 15 F HA -0.229 4.298 4.527 0.000 0.000 0.300 15 F C 2.361 178.216 175.800 0.092 0.000 1.090 15 F CA 0.889 58.964 58.000 0.125 0.000 1.293 15 F CB -0.273 38.891 39.000 0.274 0.000 1.013 15 F HN -0.011 nan 8.300 nan 0.000 0.486 16 I N 0.586 121.283 120.570 0.211 0.000 2.353 16 I HA -0.250 3.920 4.170 0.000 0.000 0.248 16 I C 2.778 178.937 176.117 0.069 0.000 1.119 16 I CA 1.490 62.856 61.300 0.110 0.000 1.417 16 I CB -0.710 37.321 38.000 0.052 0.000 1.078 16 I HN 0.103 nan 8.210 nan 0.000 0.421 17 K N 0.677 121.104 120.400 0.044 0.000 2.031 17 K HA -0.057 4.263 4.320 0.000 0.000 0.205 17 K C 1.563 178.184 176.600 0.034 0.000 1.049 17 K CA 1.715 58.014 56.287 0.020 0.000 0.939 17 K CB -0.661 31.834 32.500 -0.010 0.000 0.717 17 K HN 0.415 nan 8.250 nan 0.000 0.438 18 N N -1.148 117.584 118.700 0.053 0.000 2.181 18 N HA 0.231 4.971 4.740 0.000 0.000 0.207 18 N C 0.761 176.335 175.510 0.107 0.000 1.182 18 N CA 0.669 53.754 53.050 0.058 0.000 0.893 18 N CB 1.331 39.833 38.487 0.025 0.000 1.032 18 N HN 0.641 nan 8.380 nan 0.000 0.513 19 G N 1.098 110.005 108.800 0.178 0.000 2.757 19 G HA2 -0.326 3.634 3.960 0.000 0.000 0.638 19 G HA3 -0.326 3.634 3.960 0.000 0.000 0.638 19 G C 0.082 175.191 174.900 0.349 0.000 1.344 19 G CA -0.028 45.208 45.100 0.227 0.000 0.855 19 G HN 0.150 nan 8.290 nan 0.000 0.537 20 Y N 1.297 121.673 120.300 0.127 0.000 2.114 20 Y HA -0.052 4.498 4.550 0.000 0.000 0.284 20 Y C 2.898 178.872 175.900 0.123 0.000 1.119 20 Y CA 2.576 60.682 58.100 0.010 0.000 1.108 20 Y CB -0.406 37.842 38.460 -0.352 0.000 0.995 20 Y HN 0.544 nan 8.280 nan 0.000 0.491 21 N N 0.621 119.376 118.700 0.091 0.000 2.137 21 N HA -0.201 4.539 4.740 0.000 0.000 0.190 21 N C 1.762 177.250 175.510 -0.036 0.000 1.017 21 N CA 1.574 54.621 53.050 -0.005 0.000 0.859 21 N CB -0.773 37.761 38.487 0.077 0.000 1.002 21 N HN 0.522 nan 8.380 nan 0.000 0.428 22 A N -0.208 122.623 122.820 0.018 0.000 2.209 22 A HA 0.034 4.355 4.320 0.000 0.000 0.212 22 A C 0.695 178.273 177.584 -0.009 0.000 1.158 22 A CA 0.598 52.642 52.037 0.010 0.000 0.742 22 A CB -0.106 18.911 19.000 0.029 0.000 0.790 22 A HN 0.126 nan 8.150 nan 0.000 0.472 23 T N 1.932 116.480 114.554 -0.010 0.000 2.801 23 T HA 0.416 4.766 4.350 0.000 0.000 0.306 23 T C 0.203 174.865 174.700 -0.064 0.000 1.020 23 T CA -0.009 62.059 62.100 -0.053 0.000 0.948 23 T CB 0.788 69.588 68.868 -0.113 0.000 0.962 23 T HN 0.450 nan 8.240 nan 0.000 0.465 24 T N 0.045 114.561 114.554 -0.063 0.000 2.913 24 T HA 0.230 4.580 4.350 0.000 0.000 0.287 24 T C 1.905 176.578 174.700 -0.044 0.000 1.008 24 T CA -0.427 61.649 62.100 -0.040 0.000 1.067 24 T CB 1.129 69.982 68.868 -0.024 0.000 0.996 24 T HN 0.557 nan 8.240 nan 0.000 0.513 25 T N -0.188 114.363 114.554 -0.005 0.000 2.759 25 T HA -0.043 4.308 4.350 0.000 0.000 0.269 25 T C 2.284 176.959 174.700 -0.042 0.000 1.042 25 T CA 1.294 63.388 62.100 -0.011 0.000 1.140 25 T CB -1.309 67.584 68.868 0.041 0.000 0.864 25 T HN 0.814 nan 8.240 nan 0.000 0.455 26 G N 1.220 110.004 108.800 -0.027 0.000 2.491 26 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 26 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 26 G C 1.459 176.329 174.900 -0.048 0.000 1.180 26 G CA 1.025 46.106 45.100 -0.032 0.000 0.774 26 G HN 0.676 nan 8.290 nan 0.000 0.562 27 E N 0.370 120.536 120.200 -0.056 0.000 2.077 27 E HA -0.096 4.254 4.350 0.000 0.000 0.193 27 E C 2.913 179.457 176.600 -0.094 0.000 0.989 27 E CA 1.323 57.681 56.400 -0.070 0.000 0.800 27 E CB -0.340 29.314 29.700 -0.076 0.000 0.746 27 E HN 0.388 nan 8.360 nan 0.000 0.452 28 I N 0.867 121.366 120.570 -0.118 0.000 2.127 28 I HA -0.189 3.981 4.170 0.000 0.000 0.241 28 I C 2.603 178.655 176.117 -0.109 0.000 1.075 28 I CA 2.009 63.220 61.300 -0.148 0.000 1.334 28 I CB -1.338 36.556 38.000 -0.176 0.000 1.040 28 I HN 0.195 nan 8.210 nan 0.000 0.405 29 V N 1.084 120.944 119.914 -0.089 0.000 2.427 29 V HA -0.197 3.923 4.120 0.000 0.000 0.248 29 V C 3.062 179.120 176.094 -0.060 0.000 1.051 29 V CA 3.085 65.341 62.300 -0.074 0.000 1.048 29 V CB -0.581 31.194 31.823 -0.081 0.000 0.666 29 V HN 0.868 nan 8.190 nan 0.000 0.456 30 K N -0.847 119.519 120.400 -0.057 0.000 2.025 30 K HA -0.122 4.198 4.320 0.000 0.000 0.207 30 K C 1.903 178.476 176.600 -0.045 0.000 1.049 30 K CA 1.869 58.129 56.287 -0.045 0.000 0.933 30 K CB -0.928 31.548 32.500 -0.040 0.000 0.714 30 K HN 0.402 nan 8.250 nan 0.000 0.438 31 L N 1.826 123.016 121.223 -0.056 0.000 2.141 31 L HA -0.055 4.286 4.340 0.000 0.000 0.209 31 L C 2.673 179.512 176.870 -0.051 0.000 1.094 31 L CA 2.325 57.132 54.840 -0.054 0.000 0.763 31 L CB -0.441 41.577 42.059 -0.068 0.000 0.908 31 L HN 0.608 nan 8.230 nan 0.000 0.437 32 S N -0.719 114.948 115.700 -0.056 0.000 2.562 32 S HA 0.191 4.661 4.470 0.000 0.000 0.221 32 S C 0.783 175.362 174.600 -0.036 0.000 0.975 32 S CA 0.559 58.731 58.200 -0.047 0.000 0.918 32 S CB -0.670 62.498 63.200 -0.053 0.000 0.772 32 S HN 0.546 nan 8.310 nan 0.000 0.531 33 E N -0.706 119.473 120.200 -0.035 0.000 3.375 33 E HA 0.066 4.416 4.350 0.000 0.000 0.160 33 E C -0.095 176.489 176.600 -0.026 0.000 1.617 33 E CA 0.745 57.129 56.400 -0.027 0.000 0.787 33 E CB -2.285 27.403 29.700 -0.021 0.000 1.087 33 E HN 1.075 nan 8.360 nan 0.000 0.375 34 S N -1.025 114.657 115.700 -0.029 0.000 2.683 34 S HA 0.972 5.442 4.470 0.000 0.000 0.269 34 S C -0.120 174.459 174.600 -0.035 0.000 1.165 34 S CA 0.915 59.098 58.200 -0.029 0.000 0.840 34 S CB 1.074 64.255 63.200 -0.032 0.000 1.169 34 S HN 2.202 nan 8.310 nan 0.000 0.490 35 S N 0.149 115.826 115.700 -0.038 0.000 2.566 35 S HA 0.725 5.195 4.470 0.000 0.000 0.298 35 S C 0.791 175.327 174.600 -0.106 0.000 1.083 35 S CA 0.034 58.204 58.200 -0.051 0.000 0.978 35 S CB 1.035 64.219 63.200 -0.027 0.000 1.073 35 S HN 1.259 nan 8.310 nan 0.000 0.491 36 K N 0.789 121.098 120.400 -0.152 0.000 2.147 36 K HA 0.072 4.392 4.320 0.000 0.000 0.205 36 K C 2.110 178.369 176.600 -0.569 0.000 1.049 36 K CA 2.118 58.192 56.287 -0.356 0.000 0.936 36 K CB -1.309 31.039 32.500 -0.253 0.000 0.722 36 K HN 1.139 nan 8.250 nan 0.000 0.446 37 G N 0.928 109.608 108.800 -0.201 0.000 2.408 37 G HA2 -0.299 3.662 3.960 0.000 0.000 0.217 37 G HA3 -0.299 3.662 3.960 0.000 0.000 0.217 37 G C 1.758 176.656 174.900 -0.002 0.000 1.150 37 G CA 1.033 46.116 45.100 -0.028 0.000 0.776 37 G HN 0.621 nan 8.290 nan 0.000 0.542 38 N N 0.492 119.184 118.700 -0.013 0.000 2.104 38 N HA -0.057 4.683 4.740 0.000 0.000 0.190 38 N C 2.144 177.718 175.510 0.107 0.000 1.024 38 N CA 1.014 54.102 53.050 0.063 0.000 0.853 38 N CB -0.413 38.092 38.487 0.030 0.000 1.008 38 N HN 0.327 nan 8.380 nan 0.000 0.424 39 L N -0.713 120.507 121.223 -0.005 0.000 2.131 39 L HA -0.186 4.155 4.340 0.000 0.000 0.210 39 L C 1.504 178.526 176.870 0.253 0.000 1.092 39 L CA 1.129 56.033 54.840 0.108 0.000 0.759 39 L CB -0.248 41.731 42.059 -0.132 0.000 0.903 39 L HN 0.241 nan 8.230 nan 0.000 0.435 40 Y N -2.193 118.229 120.300 0.203 0.000 2.269 40 Y HA -0.156 4.394 4.550 0.000 0.000 0.294 40 Y C 2.785 178.756 175.900 0.120 0.000 1.120 40 Y CA 0.813 59.009 58.100 0.160 0.000 1.159 40 Y CB -1.701 36.823 38.460 0.107 0.000 1.024 40 Y HN 0.253 nan 8.280 nan 0.000 0.532 41 Y N -0.228 120.214 120.300 0.236 0.000 2.139 41 Y HA -0.288 4.262 4.550 0.000 0.000 0.282 41 Y C 2.480 178.370 175.900 -0.016 0.000 1.179 41 Y CA 2.631 60.793 58.100 0.104 0.000 1.161 41 Y CB -1.277 37.240 38.460 0.095 0.000 0.970 41 Y HN 0.374 nan 8.280 nan 0.000 0.511 42 H N -3.095 115.910 119.070 -0.109 0.000 2.370 42 H HA 0.027 4.583 4.556 0.000 0.000 0.304 42 H C 1.465 176.511 175.328 -0.469 0.000 1.055 42 H CA 1.550 57.342 56.048 -0.427 0.000 1.373 42 H CB -0.024 29.230 29.762 -0.847 0.000 1.423 42 H HN 0.644 nan 8.280 nan 0.000 0.533 43 F N -0.139 119.945 119.950 0.223 0.000 2.682 43 F HA 0.190 4.718 4.527 0.000 0.000 0.308 43 F C 1.737 177.639 175.800 0.169 0.000 1.093 43 F CA 0.660 58.766 58.000 0.176 0.000 1.244 43 F CB 0.548 39.653 39.000 0.175 0.000 1.052 43 F HN 0.071 nan 8.300 nan 0.000 0.573 44 K N 0.163 120.754 120.400 0.319 0.000 11.019 44 K HA -0.323 3.997 4.320 0.000 0.000 0.526 44 K C 0.990 177.752 176.600 0.270 0.000 0.390 44 K CA 1.963 58.390 56.287 0.233 0.000 1.933 44 K CB -2.643 29.940 32.500 0.138 0.000 0.774 44 K HN 0.486 nan 8.250 nan 0.000 1.230 45 T N -3.180 111.525 114.554 0.251 0.000 2.819 45 T HA 0.657 5.008 4.350 0.000 0.000 0.271 45 T C 1.058 175.940 174.700 0.304 0.000 0.986 45 T CA 0.525 62.762 62.100 0.227 0.000 0.989 45 T CB 1.878 70.820 68.868 0.124 0.000 1.396 45 T HN 0.643 nan 8.240 nan 0.000 0.597 46 K N -0.242 120.323 120.400 0.275 0.000 2.308 46 K HA 0.058 4.378 4.320 0.000 0.000 0.197 46 K C 2.095 178.893 176.600 0.329 0.000 1.049 46 K CA 0.856 57.315 56.287 0.287 0.000 0.991 46 K CB 0.021 32.684 32.500 0.272 0.000 0.836 46 K HN 0.749 nan 8.250 nan 0.000 0.500 47 E N 0.699 121.068 120.200 0.282 0.000 2.150 47 E HA -0.214 4.136 4.350 0.000 0.000 0.193 47 E C 1.564 178.283 176.600 0.198 0.000 0.985 47 E CA 1.677 58.231 56.400 0.257 0.000 0.814 47 E CB -0.355 29.209 29.700 -0.226 0.000 0.752 47 E HN 0.172 nan 8.360 nan 0.000 0.466 48 N N -0.007 118.791 118.700 0.163 0.000 2.135 48 N HA -0.126 4.615 4.740 0.000 0.000 0.186 48 N C 1.678 177.292 175.510 0.174 0.000 1.027 48 N CA 1.150 54.294 53.050 0.156 0.000 0.849 48 N CB -0.354 38.236 38.487 0.173 0.000 1.002 48 N HN 0.272 nan 8.380 nan 0.000 0.425 49 L N -0.164 121.175 121.223 0.195 0.000 2.021 49 L HA -0.148 4.192 4.340 0.000 0.000 0.215 49 L C 2.042 178.948 176.870 0.060 0.000 1.074 49 L CA 1.759 56.632 54.840 0.054 0.000 0.760 49 L CB -1.148 40.863 42.059 -0.081 0.000 0.889 49 L HN 0.293 nan 8.230 nan 0.000 0.433 50 F N -1.415 118.492 119.950 -0.072 0.000 2.113 50 F HA -0.199 4.328 4.527 0.000 0.000 0.297 50 F C 2.340 177.934 175.800 -0.344 0.000 1.103 50 F CA 1.771 59.601 58.000 -0.284 0.000 1.248 50 F CB -0.311 38.364 39.000 -0.542 0.000 0.999 50 F HN -0.052 nan 8.300 nan 0.000 0.475 51 L N 0.154 121.285 121.223 -0.153 0.000 2.042 51 L HA -0.244 4.096 4.340 0.000 0.000 0.210 51 L C 2.511 179.311 176.870 -0.117 0.000 1.076 51 L CA 2.197 56.942 54.840 -0.159 0.000 0.749 51 L CB -1.391 40.661 42.059 -0.012 0.000 0.893 51 L HN 0.451 nan 8.230 nan 0.000 0.432 52 E N -0.348 119.833 120.200 -0.032 0.000 2.077 52 E HA -0.236 4.114 4.350 0.000 0.000 0.193 52 E C 2.226 178.804 176.600 -0.037 0.000 0.989 52 E CA 1.650 58.064 56.400 0.024 0.000 0.800 52 E CB -0.186 29.606 29.700 0.153 0.000 0.746 52 E HN 0.645 nan 8.360 nan 0.000 0.452 53 I N 0.791 121.282 120.570 -0.130 0.000 2.361 53 I HA -0.272 3.898 4.170 0.000 0.000 0.251 53 I C 2.171 178.152 176.117 -0.226 0.000 1.133 53 I CA 0.777 61.976 61.300 -0.168 0.000 1.413 53 I CB -0.114 37.755 38.000 -0.219 0.000 1.073 53 I HN 0.249 nan 8.210 nan 0.000 0.424 54 L N 0.240 121.252 121.223 -0.351 0.000 2.141 54 L HA -0.167 4.173 4.340 0.000 0.000 0.209 54 L C 2.213 179.036 176.870 -0.079 0.000 1.094 54 L CA 0.945 55.619 54.840 -0.277 0.000 0.763 54 L CB -0.731 41.122 42.059 -0.344 0.000 0.908 54 L HN 0.350 nan 8.230 nan 0.000 0.437 55 N N 0.441 119.111 118.700 -0.049 0.000 2.106 55 N HA -0.136 4.604 4.740 0.000 0.000 0.188 55 N C 1.864 177.391 175.510 0.028 0.000 1.029 55 N CA 1.194 54.252 53.050 0.013 0.000 0.848 55 N CB -0.095 38.405 38.487 0.022 0.000 1.007 55 N HN 0.195 nan 8.380 nan 0.000 0.423 56 I N 1.410 121.991 120.570 0.019 0.000 2.264 56 I HA -0.200 3.970 4.170 0.000 0.000 0.248 56 I C 2.083 178.223 176.117 0.038 0.000 1.111 56 I CA 1.313 62.631 61.300 0.031 0.000 1.382 56 I CB -0.751 37.275 38.000 0.044 0.000 1.060 56 I HN 0.108 nan 8.210 nan 0.000 0.418 57 E N 1.029 121.265 120.200 0.060 0.000 2.033 57 E HA -0.130 4.220 4.350 0.000 0.000 0.189 57 E C 2.356 179.082 176.600 0.210 0.000 0.979 57 E CA 1.631 58.119 56.400 0.147 0.000 0.802 57 E CB -0.244 29.526 29.700 0.117 0.000 0.763 57 E HN 0.490 nan 8.360 nan 0.000 0.449 58 E N 0.296 120.634 120.200 0.231 0.000 2.209 58 E HA -0.201 4.149 4.350 0.000 0.000 0.196 58 E C 2.012 178.726 176.600 0.189 0.000 0.993 58 E CA 1.527 58.107 56.400 0.301 0.000 0.819 58 E CB -1.037 28.820 29.700 0.261 0.000 0.745 58 E HN 0.215 nan 8.360 nan 0.000 0.477 59 S N 0.104 115.858 115.700 0.090 0.000 2.329 59 S HA -0.154 4.316 4.470 0.000 0.000 0.215 59 S C 2.107 176.672 174.600 -0.057 0.000 1.031 59 S CA 1.531 59.742 58.200 0.019 0.000 0.985 59 S CB -0.193 63.008 63.200 0.002 0.000 0.917 59 S HN 0.531 nan 8.310 nan 0.000 0.441 60 K N -0.003 120.299 120.400 -0.164 0.000 2.519 60 K HA -0.080 4.240 4.320 0.000 0.000 0.196 60 K C 1.722 177.999 176.600 -0.539 0.000 1.041 60 K CA 0.813 56.815 56.287 -0.475 0.000 0.954 60 K CB -0.129 31.876 32.500 -0.825 0.000 0.774 60 K HN 0.712 nan 8.250 nan 0.000 0.480 61 W N 1.033 122.162 121.300 -0.285 0.000 2.678 61 W HA -0.165 4.496 4.660 0.001 0.000 0.282 61 W C 2.085 178.639 176.519 0.057 0.000 1.137 61 W CA 1.169 58.496 57.345 -0.030 0.000 1.515 61 W CB -0.222 29.299 29.460 0.101 0.000 1.101 61 W HN 0.074 nan 8.180 nan 0.000 0.564 62 Q N 1.361 121.028 119.800 -0.223 0.000 2.135 62 Q HA -0.284 4.057 4.340 0.000 0.000 0.204 62 Q C 1.799 177.688 176.000 -0.184 0.000 0.981 62 Q CA 2.230 57.882 55.803 -0.251 0.000 0.856 62 Q CB -1.219 27.505 28.738 -0.023 0.000 0.902 62 Q HN 0.694 nan 8.270 nan 0.000 0.425 63 E N -0.447 119.666 120.200 -0.145 0.000 2.051 63 E HA -0.258 4.092 4.350 0.000 0.000 0.192 63 E C 2.303 178.816 176.600 -0.145 0.000 0.991 63 E CA 1.313 57.640 56.400 -0.122 0.000 0.799 63 E CB -0.039 29.599 29.700 -0.104 0.000 0.748 63 E HN 0.788 nan 8.360 nan 0.000 0.449 64 Q N 0.043 119.743 119.800 -0.167 0.000 2.124 64 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 64 Q C 1.957 177.858 176.000 -0.166 0.000 0.977 64 Q CA 1.594 57.328 55.803 -0.115 0.000 0.850 64 Q CB -0.331 28.418 28.738 0.018 0.000 0.901 64 Q HN 0.559 nan 8.270 nan 0.000 0.429 65 W N 1.128 122.090 121.300 -0.565 0.000 2.379 65 W HA -0.240 4.421 4.660 0.000 0.000 0.307 65 W C 2.099 178.472 176.519 -0.244 0.000 1.200 65 W CA 2.027 59.076 57.345 -0.494 0.000 1.297 65 W CB -0.109 28.965 29.460 -0.644 0.000 1.140 65 W HN 0.157 nan 8.180 nan 0.000 0.507 66 K N 0.878 121.042 120.400 -0.393 0.000 2.103 66 K HA -0.222 4.098 4.320 0.000 0.000 0.207 66 K C 1.863 178.241 176.600 -0.370 0.000 1.048 66 K CA 2.392 58.421 56.287 -0.429 0.000 0.930 66 K CB -1.535 30.838 32.500 -0.210 0.000 0.716 66 K HN 0.439 nan 8.250 nan 0.000 0.444 67 S N -0.220 115.322 115.700 -0.264 0.000 2.562 67 S HA 0.019 4.489 4.470 0.000 0.000 0.221 67 S C 1.582 176.061 174.600 -0.201 0.000 0.975 67 S CA 0.977 59.062 58.200 -0.190 0.000 0.918 67 S CB 0.210 63.340 63.200 -0.116 0.000 0.772 67 S HN 0.713 nan 8.310 nan 0.000 0.531 68 E N 0.827 120.857 120.200 -0.283 0.000 2.465 68 E HA 0.003 4.353 4.350 0.000 0.000 0.209 68 E C 1.970 178.334 176.600 -0.394 0.000 0.951 68 E CA 0.341 56.600 56.400 -0.234 0.000 0.997 68 E CB 0.098 29.745 29.700 -0.087 0.000 1.025 68 E HN 0.872 nan 8.360 nan 0.000 0.500 69 Q N 0.532 119.877 119.800 -0.758 0.000 2.369 69 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 69 Q C 2.179 177.929 176.000 -0.416 0.000 0.963 69 Q CA 1.169 56.424 55.803 -0.913 0.000 0.894 69 Q CB -0.739 27.128 28.738 -1.453 0.000 0.965 69 Q HN 0.267 nan 8.270 nan 0.000 0.475 70 I N 1.453 121.840 120.570 -0.304 0.000 2.335 70 I HA -0.247 3.924 4.170 0.000 0.000 0.251 70 I C 2.271 178.316 176.117 -0.121 0.000 1.129 70 I CA 2.223 63.415 61.300 -0.180 0.000 1.402 70 I CB -1.125 36.789 38.000 -0.144 0.000 1.069 70 I HN 0.247 nan 8.210 nan 0.000 0.424 71 K N 0.275 120.607 120.400 -0.113 0.000 2.360 71 K HA 0.066 4.386 4.320 0.000 0.000 0.201 71 K C 1.058 177.641 176.600 -0.029 0.000 1.046 71 K CA 1.034 57.286 56.287 -0.058 0.000 0.945 71 K CB -0.671 31.805 32.500 -0.040 0.000 0.750 71 K HN 0.858 nan 8.250 nan 0.000 0.464 72 C N 1.759 121.041 119.300 -0.031 0.000 2.265 72 C HA 0.601 5.061 4.460 0.000 0.000 0.332 72 C C 1.400 176.393 174.990 0.004 0.000 1.248 72 C CA -0.511 58.521 59.018 0.023 0.000 1.727 72 C CB 0.368 28.167 27.740 0.098 0.000 2.348 72 C HN 0.432 nan 8.230 nan 0.000 0.519 73 K N 2.350 122.755 120.400 0.008 0.000 2.020 73 K HA 0.258 4.578 4.320 0.000 0.000 0.206 73 K C 1.214 177.814 176.600 -0.001 0.000 1.038 73 K CA 1.945 58.228 56.287 -0.007 0.000 0.947 73 K CB -1.225 31.268 32.500 -0.011 0.000 0.744 73 K HN 1.272 nan 8.250 nan 0.000 0.442 74 T N -1.030 113.532 114.554 0.013 0.000 2.899 74 T HA 0.157 4.507 4.350 0.000 0.000 0.295 74 T C 0.706 175.439 174.700 0.056 0.000 1.033 74 T CA -0.307 61.796 62.100 0.005 0.000 1.084 74 T CB 1.096 69.965 68.868 0.002 0.000 0.979 74 T HN 0.319 nan 8.240 nan 0.000 0.532 75 N N 1.041 119.754 118.700 0.022 0.000 2.223 75 N HA -0.137 4.603 4.740 0.000 0.000 0.185 75 N C 2.031 177.715 175.510 0.289 0.000 1.016 75 N CA 0.888 54.010 53.050 0.121 0.000 0.863 75 N CB -0.337 38.189 38.487 0.065 0.000 0.983 75 N HN 0.702 nan 8.380 nan 0.000 0.429 76 R N 1.658 122.320 120.500 0.271 0.000 2.134 76 R HA -0.198 4.142 4.340 0.000 0.000 0.248 76 R C 1.651 178.272 176.300 0.534 0.000 1.143 76 R CA 1.824 58.211 56.100 0.478 0.000 0.957 76 R CB -0.045 30.477 30.300 0.368 0.000 0.867 76 R HN 0.329 nan 8.270 nan 0.000 0.441 77 E N -0.021 120.397 120.200 0.363 0.000 2.072 77 E HA -0.154 4.196 4.350 0.000 0.000 0.191 77 E C 2.000 178.832 176.600 0.386 0.000 0.985 77 E CA 1.291 57.893 56.400 0.337 0.000 0.801 77 E CB 0.041 29.844 29.700 0.171 0.000 0.750 77 E HN 0.366 nan 8.360 nan 0.000 0.452 78 K N 0.191 120.804 120.400 0.356 0.000 2.152 78 K HA -0.174 4.147 4.320 0.000 0.000 0.206 78 K C 1.971 178.827 176.600 0.427 0.000 1.048 78 K CA 0.987 57.543 56.287 0.449 0.000 0.933 78 K CB -0.210 32.519 32.500 0.382 0.000 0.721 78 K HN 0.084 nan 8.250 nan 0.000 0.447 79 F N 1.036 121.103 119.950 0.195 0.000 2.039 79 F HA -0.219 4.308 4.527 0.000 0.000 0.294 79 F C 2.000 177.885 175.800 0.142 0.000 1.130 79 F CA 1.271 59.308 58.000 0.062 0.000 1.189 79 F CB -0.796 38.218 39.000 0.023 0.000 0.983 79 F HN -0.073 nan 8.300 nan 0.000 0.471 80 Y N -0.001 120.387 120.300 0.146 0.000 2.062 80 Y HA -0.332 4.218 4.550 0.000 0.000 0.276 80 Y C 2.424 178.339 175.900 0.025 0.000 1.189 80 Y CA 2.091 60.221 58.100 0.050 0.000 1.130 80 Y CB -1.129 37.414 38.460 0.139 0.000 0.959 80 Y HN 0.208 nan 8.280 nan 0.000 0.499 81 L N -1.199 120.209 121.223 0.308 0.000 1.994 81 L HA -0.239 4.102 4.340 0.000 0.000 0.208 81 L C 2.228 179.197 176.870 0.164 0.000 1.071 81 L CA 1.747 56.758 54.840 0.285 0.000 0.745 81 L CB -1.120 41.196 42.059 0.428 0.000 0.892 81 L HN 0.309 nan 8.230 nan 0.000 0.431 82 Y N 0.655 120.844 120.300 -0.186 0.000 2.114 82 Y HA -0.344 4.207 4.550 0.000 0.000 0.282 82 Y C 2.421 178.119 175.900 -0.338 0.000 1.165 82 Y CA 2.296 60.010 58.100 -0.643 0.000 1.148 82 Y CB -0.337 37.473 38.460 -1.082 0.000 0.972 82 Y HN 0.391 nan 8.280 nan 0.000 0.504 83 N N 0.403 118.984 118.700 -0.199 0.000 2.166 83 N HA -0.160 4.580 4.740 0.000 0.000 0.186 83 N C 1.712 177.097 175.510 -0.209 0.000 1.019 83 N CA 1.736 54.654 53.050 -0.220 0.000 0.856 83 N CB -0.452 37.894 38.487 -0.236 0.000 0.993 83 N HN 0.559 nan 8.380 nan 0.000 0.426 84 E N 0.650 120.790 120.200 -0.100 0.000 2.031 84 E HA -0.066 4.284 4.350 0.000 0.000 0.193 84 E C 2.058 178.594 176.600 -0.106 0.000 0.994 84 E CA 0.758 57.124 56.400 -0.057 0.000 0.800 84 E CB -0.156 29.565 29.700 0.036 0.000 0.752 84 E HN 0.248 nan 8.360 nan 0.000 0.447 85 L N 1.028 122.207 121.223 -0.073 0.000 2.083 85 L HA -0.179 4.161 4.340 0.000 0.000 0.209 85 L C 2.595 179.369 176.870 -0.161 0.000 1.083 85 L CA 1.237 56.075 54.840 -0.003 0.000 0.752 85 L CB -0.561 41.609 42.059 0.184 0.000 0.899 85 L HN 0.192 nan 8.230 nan 0.000 0.433 86 S N -0.057 115.362 115.700 -0.468 0.000 2.419 86 S HA -0.169 4.301 4.470 0.000 0.000 0.233 86 S C 1.923 176.024 174.600 -0.831 0.000 1.016 86 S CA 0.953 58.531 58.200 -1.036 0.000 0.974 86 S CB -0.610 61.688 63.200 -1.504 0.000 0.786 86 S HN 0.356 nan 8.310 nan 0.000 0.492 87 L N 1.672 122.600 121.223 -0.491 0.000 2.093 87 L HA -0.064 4.276 4.340 0.000 0.000 0.208 87 L C 2.937 179.673 176.870 -0.224 0.000 1.085 87 L CA 1.625 56.270 54.840 -0.325 0.000 0.755 87 L CB -0.655 41.279 42.059 -0.208 0.000 0.904 87 L HN 0.630 nan 8.230 nan 0.000 0.435 88 T N -6.031 108.418 114.554 -0.174 0.000 3.022 88 T HA 0.002 4.352 4.350 0.000 0.000 0.250 88 T C 1.020 175.674 174.700 -0.076 0.000 1.060 88 T CA 0.084 62.126 62.100 -0.096 0.000 1.013 88 T CB -0.184 68.658 68.868 -0.044 0.000 0.982 88 T HN 0.104 nan 8.240 nan 0.000 0.508 89 T N 1.648 116.145 114.554 -0.095 0.000 2.903 89 T HA 0.081 4.431 4.350 0.000 0.000 0.314 89 T C 1.066 175.710 174.700 -0.094 0.000 1.078 89 T CA -0.007 62.090 62.100 -0.006 0.000 1.114 89 T CB 0.873 69.772 68.868 0.052 0.000 0.987 89 T HN 0.421 nan 8.240 nan 0.000 0.548 90 Q N 1.501 121.187 119.800 -0.190 0.000 2.331 90 Q HA 0.132 4.472 4.340 0.000 0.000 0.203 90 Q C -0.425 175.348 176.000 -0.380 0.000 0.944 90 Q CA 0.923 56.483 55.803 -0.404 0.000 0.892 90 Q CB 0.125 28.417 28.738 -0.743 0.000 0.983 90 Q HN 0.717 nan 8.270 nan 0.000 0.482 91 Y N -1.202 119.161 120.300 0.105 0.000 2.361 91 Y HA 0.249 4.800 4.550 0.001 0.000 0.332 91 Y C 0.232 176.205 175.900 0.123 0.000 1.101 91 Y CA -1.010 57.175 58.100 0.142 0.000 1.137 91 Y CB 0.828 39.459 38.460 0.285 0.000 1.207 91 Y HN 0.024 nan 8.280 nan 0.000 0.463 92 Y N 0.476 120.817 120.300 0.068 0.000 2.755 92 Y HA -0.544 4.006 4.550 0.000 0.000 0.475 92 Y C 1.229 177.004 175.900 -0.207 0.000 1.193 92 Y CA 1.699 59.722 58.100 -0.128 0.000 2.708 92 Y CB -1.740 36.548 38.460 -0.285 0.000 1.089 92 Y HN 0.641 nan 8.280 nan 0.000 0.584 93 Y N 1.312 121.621 120.300 0.014 0.000 2.403 93 Y HA -0.104 4.447 4.550 0.000 0.000 0.291 93 Y C -0.686 175.130 175.900 -0.139 0.000 1.143 93 Y CA 1.460 59.510 58.100 -0.083 0.000 1.257 93 Y CB -1.410 36.943 38.460 -0.178 0.000 0.984 93 Y HN 0.321 nan 8.280 nan 0.000 0.550 94 P HA -0.104 nan 4.420 nan 0.000 0.222 94 P C 1.244 178.516 177.300 -0.048 0.000 1.153 94 P CA 1.273 64.355 63.100 -0.029 0.000 0.798 94 P CB 0.048 31.732 31.700 -0.027 0.000 0.796 95 L N -1.108 120.054 121.223 -0.102 0.000 2.395 95 L HA -0.102 4.239 4.340 0.000 0.000 0.218 95 L C 2.394 179.200 176.870 -0.106 0.000 1.130 95 L CA 0.641 55.425 54.840 -0.093 0.000 0.826 95 L CB -0.724 41.217 42.059 -0.197 0.000 0.941 95 L HN -0.075 nan 8.230 nan 0.000 0.451 96 Q N 0.245 119.927 119.800 -0.197 0.000 2.124 96 Q HA -0.345 3.995 4.340 0.000 0.000 0.215 96 Q C 1.942 177.893 176.000 -0.082 0.000 1.015 96 Q CA 1.937 57.626 55.803 -0.189 0.000 0.890 96 Q CB -0.889 27.730 28.738 -0.199 0.000 0.966 96 Q HN 0.509 nan 8.270 nan 0.000 0.412 97 N N -0.085 118.589 118.700 -0.043 0.000 2.094 97 N HA -0.171 4.569 4.740 0.000 0.000 0.191 97 N C 1.523 177.070 175.510 0.063 0.000 1.023 97 N CA 1.786 54.843 53.050 0.012 0.000 0.857 97 N CB -0.070 38.434 38.487 0.028 0.000 1.013 97 N HN 0.306 nan 8.380 nan 0.000 0.426 98 A N 0.248 123.133 122.820 0.109 0.000 1.968 98 A HA -0.013 4.307 4.320 0.000 0.000 0.217 98 A C 2.256 179.907 177.584 0.111 0.000 1.169 98 A CA 0.611 52.743 52.037 0.159 0.000 0.638 98 A CB -0.353 18.841 19.000 0.324 0.000 0.812 98 A HN 0.239 nan 8.150 nan 0.000 0.446 99 I N 0.431 121.077 120.570 0.127 0.000 2.226 99 I HA -0.271 3.899 4.170 0.000 0.000 0.245 99 I C 2.873 179.054 176.117 0.107 0.000 1.100 99 I CA 1.641 63.013 61.300 0.118 0.000 1.374 99 I CB -0.576 37.411 38.000 -0.022 0.000 1.057 99 I HN 0.379 nan 8.210 nan 0.000 0.413 100 I N -0.159 120.438 120.570 0.046 0.000 2.163 100 I HA -0.307 3.863 4.170 0.000 0.000 0.243 100 I C 2.457 178.619 176.117 0.075 0.000 1.085 100 I CA 2.357 63.683 61.300 0.044 0.000 1.347 100 I CB -1.293 36.724 38.000 0.030 0.000 1.044 100 I HN 0.336 nan 8.210 nan 0.000 0.408 101 E N -0.527 119.710 120.200 0.062 0.000 2.031 101 E HA -0.194 4.156 4.350 0.000 0.000 0.193 101 E C 2.184 178.770 176.600 -0.023 0.000 0.994 101 E CA 1.577 58.004 56.400 0.045 0.000 0.800 101 E CB -0.382 29.374 29.700 0.094 0.000 0.752 101 E HN 0.809 nan 8.360 nan 0.000 0.447 102 F N 0.397 120.159 119.950 -0.314 0.000 2.161 102 F HA -0.281 4.246 4.527 0.000 0.000 0.300 102 F C 2.185 177.899 175.800 -0.144 0.000 1.089 102 F CA 1.462 59.144 58.000 -0.530 0.000 1.282 102 F CB -0.145 38.315 39.000 -0.900 0.000 1.010 102 F HN 0.042 nan 8.300 nan 0.000 0.485 103 Y N 1.118 121.409 120.300 -0.014 0.000 2.109 103 Y HA -0.238 4.312 4.550 0.000 0.000 0.285 103 Y C 2.917 178.794 175.900 -0.038 0.000 1.131 103 Y CA 2.572 60.666 58.100 -0.010 0.000 1.121 103 Y CB -0.983 37.473 38.460 -0.006 0.000 0.987 103 Y HN 0.152 nan 8.280 nan 0.000 0.495 104 T N -1.626 112.998 114.554 0.117 0.000 2.778 104 T HA -0.288 4.062 4.350 0.000 0.000 0.269 104 T C 1.644 176.391 174.700 0.079 0.000 1.050 104 T CA 1.726 63.865 62.100 0.066 0.000 1.137 104 T CB -0.553 68.337 68.868 0.036 0.000 0.860 104 T HN 0.616 nan 8.240 nan 0.000 0.468 105 E N 0.451 120.556 120.200 -0.159 0.000 2.004 105 E HA -0.075 4.275 4.350 0.000 0.000 0.192 105 E C 1.166 177.459 176.600 -0.511 0.000 0.987 105 E CA 0.799 56.952 56.400 -0.412 0.000 0.822 105 E CB -0.146 29.151 29.700 -0.672 0.000 0.779 105 E HN 0.666 nan 8.360 nan 0.000 0.458 106 Y N -0.049 119.962 120.300 -0.482 0.000 2.462 106 Y HA 0.042 4.593 4.550 0.000 0.000 0.293 106 Y C 1.177 176.842 175.900 -0.392 0.000 1.195 106 Y CA 0.039 57.848 58.100 -0.485 0.000 1.276 106 Y CB -0.309 37.721 38.460 -0.716 0.000 1.082 106 Y HN 0.353 nan 8.280 nan 0.000 0.514 107 Y N -0.818 119.219 120.300 -0.439 0.000 2.395 107 Y HA 0.034 4.584 4.550 0.000 0.000 0.293 107 Y C 2.003 177.744 175.900 -0.266 0.000 1.123 107 Y CA 0.673 58.469 58.100 -0.506 0.000 1.227 107 Y CB -0.930 36.975 38.460 -0.925 0.000 1.012 107 Y HN -0.063 nan 8.280 nan 0.000 0.552 108 K N 1.392 121.230 120.400 -0.937 0.000 2.044 108 K HA -0.120 4.200 4.320 0.000 0.000 0.210 108 K C 1.419 177.820 176.600 -0.332 0.000 1.049 108 K CA 1.764 57.636 56.287 -0.690 0.000 0.927 108 K CB -1.938 30.240 32.500 -0.536 0.000 0.713 108 K HN 0.679 nan 8.250 nan 0.000 0.443 109 T N -1.285 113.135 114.554 -0.223 0.000 2.870 109 T HA 0.201 4.551 4.350 0.000 0.000 0.300 109 T C 0.764 175.411 174.700 -0.088 0.000 0.989 109 T CA 0.012 62.045 62.100 -0.110 0.000 1.139 109 T CB 1.239 70.090 68.868 -0.029 0.000 0.920 109 T HN 0.336 nan 8.240 nan 0.000 0.537 110 N N 2.747 121.410 118.700 -0.062 0.000 2.376 110 N HA 0.029 4.769 4.740 0.000 0.000 0.177 110 N C 2.379 177.879 175.510 -0.015 0.000 1.024 110 N CA 1.377 54.405 53.050 -0.037 0.000 0.893 110 N CB -0.514 37.957 38.487 -0.028 0.000 0.980 110 N HN 0.883 nan 8.380 nan 0.000 0.439 111 S N 0.859 116.549 115.700 -0.016 0.000 2.354 111 S HA -0.122 4.348 4.470 0.000 0.000 0.219 111 S C 2.416 177.018 174.600 0.003 0.000 1.035 111 S CA 2.508 60.705 58.200 -0.006 0.000 1.037 111 S CB -1.338 61.855 63.200 -0.011 0.000 0.956 111 S HN 0.288 nan 8.310 nan 0.000 0.428 112 I N 1.390 121.952 120.570 -0.012 0.000 2.493 112 I HA -0.050 4.121 4.170 0.000 0.000 0.254 112 I C 2.180 178.328 176.117 0.050 0.000 1.160 112 I CA 2.527 63.833 61.300 0.010 0.000 1.445 112 I CB -1.712 36.243 38.000 -0.074 0.000 1.086 112 I HN 0.604 nan 8.210 nan 0.000 0.433 113 N N 0.815 119.526 118.700 0.017 0.000 2.331 113 N HA -0.055 4.685 4.740 0.000 0.000 0.180 113 N C 1.916 177.469 175.510 0.071 0.000 1.019 113 N CA 1.747 54.817 53.050 0.034 0.000 0.881 113 N CB -0.222 38.261 38.487 -0.006 0.000 0.972 113 N HN 0.646 nan 8.380 nan 0.000 0.435 114 E N 0.512 120.743 120.200 0.053 0.000 2.085 114 E HA -0.192 4.158 4.350 0.000 0.000 0.194 114 E C 2.158 178.802 176.600 0.073 0.000 0.994 114 E CA 2.152 58.587 56.400 0.057 0.000 0.801 114 E CB -1.416 28.309 29.700 0.040 0.000 0.743 114 E HN 0.674 nan 8.360 nan 0.000 0.453 115 K N -0.766 119.681 120.400 0.079 0.000 2.148 115 K HA 0.226 4.546 4.320 0.000 0.000 0.204 115 K C 2.706 179.377 176.600 0.118 0.000 1.050 115 K CA 2.771 59.111 56.287 0.089 0.000 0.942 115 K CB -1.294 31.259 32.500 0.088 0.000 0.724 115 K HN 0.856 nan 8.250 nan 0.000 0.446 116 M N 1.496 121.190 119.600 0.156 0.000 2.132 116 M HA -0.084 4.396 4.480 0.000 0.000 0.263 116 M C 2.231 178.639 176.300 0.179 0.000 1.065 116 M CA 2.561 57.985 55.300 0.207 0.000 1.122 116 M CB -1.517 31.264 32.600 0.301 0.000 1.365 116 M HN 0.742 nan 8.290 nan 0.000 0.411 117 N N -0.237 118.556 118.700 0.154 0.000 2.104 117 N HA -0.172 4.568 4.740 0.000 0.000 0.190 117 N C 1.997 177.567 175.510 0.098 0.000 1.024 117 N CA 2.150 55.274 53.050 0.123 0.000 0.853 117 N CB -0.216 38.331 38.487 0.101 0.000 1.008 117 N HN 0.605 nan 8.380 nan 0.000 0.424 118 K N 0.727 121.181 120.400 0.090 0.000 2.001 118 K HA -0.074 4.246 4.320 0.000 0.000 0.214 118 K C 2.069 178.722 176.600 0.089 0.000 1.050 118 K CA 0.845 57.179 56.287 0.078 0.000 0.934 118 K CB -1.018 31.525 32.500 0.070 0.000 0.718 118 K HN 0.215 nan 8.250 nan 0.000 0.443 119 L N 0.988 122.272 121.223 0.102 0.000 2.083 119 L HA -0.148 4.192 4.340 0.000 0.000 0.209 119 L C 2.654 179.606 176.870 0.137 0.000 1.083 119 L CA 1.933 56.845 54.840 0.120 0.000 0.752 119 L CB -1.257 40.871 42.059 0.117 0.000 0.899 119 L HN 0.380 nan 8.230 nan 0.000 0.433 120 E N 1.059 121.334 120.200 0.125 0.000 2.013 120 E HA -0.248 4.102 4.350 0.000 0.000 0.202 120 E C 1.841 178.500 176.600 0.098 0.000 1.018 120 E CA 1.980 58.447 56.400 0.111 0.000 0.834 120 E CB -0.103 29.654 29.700 0.093 0.000 0.770 120 E HN 0.327 nan 8.360 nan 0.000 0.459 121 N N -0.227 118.521 118.700 0.080 0.000 2.289 121 N HA -0.134 4.606 4.740 0.000 0.000 0.184 121 N C 1.666 177.224 175.510 0.079 0.000 1.016 121 N CA 1.987 55.075 53.050 0.063 0.000 0.872 121 N CB -0.568 37.942 38.487 0.038 0.000 0.973 121 N HN 0.358 nan 8.380 nan 0.000 0.433 122 K N 0.350 120.804 120.400 0.091 0.000 2.057 122 K HA -0.140 4.180 4.320 0.000 0.000 0.207 122 K C 2.463 179.132 176.600 0.116 0.000 1.049 122 K CA 1.842 58.189 56.287 0.100 0.000 0.931 122 K CB -2.074 30.488 32.500 0.104 0.000 0.714 122 K HN 0.511 nan 8.250 nan 0.000 0.440 123 Y N 0.353 120.726 120.300 0.121 0.000 2.439 123 Y HA 0.328 4.878 4.550 0.000 0.000 0.292 123 Y C 2.264 178.258 175.900 0.158 0.000 1.130 123 Y CA 1.280 59.438 58.100 0.096 0.000 1.254 123 Y CB -0.432 38.058 38.460 0.049 0.000 1.000 123 Y HN 0.289 nan 8.280 nan 0.000 0.554 124 I N -0.744 119.919 120.570 0.156 0.000 3.783 124 I HA -0.021 4.149 4.170 0.000 0.000 0.310 124 I C 1.627 177.880 176.117 0.226 0.000 1.274 124 I CA 0.856 62.279 61.300 0.205 0.000 1.294 124 I CB -0.024 38.051 38.000 0.124 0.000 1.051 124 I HN 0.341 nan 8.210 nan 0.000 0.435 125 D N 2.035 122.533 120.400 0.163 0.000 2.144 125 D HA -0.150 4.490 4.640 0.000 0.000 0.199 125 D C 2.274 178.675 176.300 0.168 0.000 0.984 125 D CA 1.512 55.618 54.000 0.178 0.000 0.834 125 D CB 0.245 41.123 40.800 0.129 0.000 0.955 125 D HN 0.260 nan 8.370 nan 0.000 0.465 126 A N -0.316 122.535 122.820 0.051 0.000 1.881 126 A HA -0.282 4.039 4.320 0.000 0.000 0.219 126 A C 2.215 179.649 177.584 -0.250 0.000 1.215 126 A CA 1.982 53.909 52.037 -0.184 0.000 0.648 126 A CB -1.497 17.160 19.000 -0.572 0.000 0.832 126 A HN 0.452 nan 8.150 nan 0.000 0.455 127 Y N -1.476 118.722 120.300 -0.169 0.000 2.145 127 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 127 Y C 2.538 178.553 175.900 0.192 0.000 1.145 127 Y CA 1.982 60.061 58.100 -0.035 0.000 1.148 127 Y CB -0.795 37.782 38.460 0.195 0.000 0.981 127 Y HN 0.630 nan 8.280 nan 0.000 0.507 128 H N -0.270 119.005 119.070 0.341 0.000 2.353 128 H HA -0.178 4.378 4.556 0.000 0.000 0.298 128 H C 2.130 177.594 175.328 0.226 0.000 1.103 128 H CA 2.104 58.331 56.048 0.297 0.000 1.293 128 H CB -0.437 29.442 29.762 0.195 0.000 1.372 128 H HN 0.092 nan 8.280 nan 0.000 0.501 129 V N 0.533 120.550 119.914 0.171 0.000 2.233 129 V HA -0.298 3.822 4.120 0.000 0.000 0.247 129 V C 2.624 178.756 176.094 0.063 0.000 1.050 129 V CA 2.203 64.558 62.300 0.091 0.000 1.010 129 V CB -0.649 31.239 31.823 0.109 0.000 0.637 129 V HN 0.443 nan 8.190 nan 0.000 0.444 130 I N -0.953 119.637 120.570 0.034 0.000 2.151 130 I HA -0.283 3.887 4.170 0.000 0.000 0.243 130 I C 2.281 178.452 176.117 0.090 0.000 1.080 130 I CA 1.910 63.212 61.300 0.004 0.000 1.339 130 I CB -0.413 37.491 38.000 -0.160 0.000 1.039 130 I HN 0.220 nan 8.210 nan 0.000 0.409 131 F N 0.781 120.847 119.950 0.194 0.000 2.407 131 F HA -0.113 4.414 4.527 0.000 0.000 0.299 131 F C 2.413 178.353 175.800 0.234 0.000 1.097 131 F CA 1.083 59.223 58.000 0.233 0.000 1.422 131 F CB -0.549 38.463 39.000 0.019 0.000 1.067 131 F HN -0.059 nan 8.300 nan 0.000 0.539 132 K N 0.445 120.960 120.400 0.193 0.000 1.973 132 K HA -0.158 4.162 4.320 0.000 0.000 0.210 132 K C 2.107 178.771 176.600 0.107 0.000 1.045 132 K CA 1.536 57.867 56.287 0.075 0.000 0.937 132 K CB -0.026 32.438 32.500 -0.059 0.000 0.721 132 K HN -0.052 nan 8.250 nan 0.000 0.438 133 E N 0.048 120.294 120.200 0.077 0.000 2.097 133 E HA -0.190 4.160 4.350 0.000 0.000 0.196 133 E C 2.060 178.636 176.600 -0.041 0.000 1.000 133 E CA 1.493 57.905 56.400 0.020 0.000 0.804 133 E CB -0.876 28.831 29.700 0.010 0.000 0.740 133 E HN 0.580 nan 8.360 nan 0.000 0.454 134 G N 2.031 110.821 108.800 -0.017 0.000 2.476 134 G HA2 -0.330 3.630 3.960 0.000 0.000 0.218 134 G HA3 -0.330 3.630 3.960 0.000 0.000 0.218 134 G C 1.576 176.199 174.900 -0.462 0.000 1.164 134 G CA 0.980 45.794 45.100 -0.476 0.000 0.768 134 G HN 0.195 nan 8.290 nan 0.000 0.560 135 N N 0.430 119.142 118.700 0.021 0.000 2.120 135 N HA -0.017 4.723 4.740 0.000 0.000 0.188 135 N C 2.253 177.750 175.510 -0.022 0.000 1.024 135 N CA 0.725 53.815 53.050 0.068 0.000 0.852 135 N CB -0.299 38.298 38.487 0.185 0.000 1.003 135 N HN 0.320 nan 8.380 nan 0.000 0.424 136 L N -0.087 121.122 121.223 -0.023 0.000 2.478 136 L HA 0.002 4.342 4.340 0.000 0.000 0.223 136 L C 0.148 176.978 176.870 -0.067 0.000 1.140 136 L CA 0.691 55.512 54.840 -0.031 0.000 0.842 136 L CB -0.221 41.831 42.059 -0.013 0.000 0.953 136 L HN 0.104 nan 8.230 nan 0.000 0.452 137 N N -0.259 118.367 118.700 -0.123 0.000 2.401 137 N HA 0.204 4.944 4.740 0.000 0.000 0.264 137 N C 0.845 176.243 175.510 -0.188 0.000 1.238 137 N CA 0.201 53.166 53.050 -0.142 0.000 0.889 137 N CB 0.995 39.390 38.487 -0.152 0.000 1.196 137 N HN 0.187 nan 8.380 nan 0.000 0.511 138 G N 1.166 109.866 108.800 -0.168 0.000 2.361 138 G HA2 -0.332 3.628 3.960 0.000 0.000 0.294 138 G HA3 -0.332 3.628 3.960 0.000 0.000 0.294 138 G C 0.730 175.497 174.900 -0.221 0.000 1.004 138 G CA 0.608 45.618 45.100 -0.150 0.000 0.870 138 G HN 0.513 nan 8.290 nan 0.000 0.510 139 E N -2.033 117.901 120.200 -0.444 0.000 2.190 139 E HA 0.179 4.529 4.350 0.000 0.000 0.191 139 E C 0.945 177.335 176.600 -0.349 0.000 0.978 139 E CA 1.190 57.234 56.400 -0.593 0.000 0.839 139 E CB 0.226 29.204 29.700 -1.203 0.000 0.787 139 E HN 0.874 nan 8.360 nan 0.000 0.473 140 W N -1.016 120.289 121.300 0.008 0.000 2.937 140 W HA 0.489 5.149 4.660 0.000 0.000 0.360 140 W C -1.357 175.154 176.519 -0.013 0.000 1.215 140 W CA -1.039 56.301 57.345 -0.008 0.000 1.183 140 W CB 0.322 29.775 29.460 -0.013 0.000 1.458 140 W HN -0.449 nan 8.180 nan 0.000 0.574 141 S N 1.518 117.393 115.700 0.291 0.000 2.456 141 S HA 0.748 5.218 4.470 0.000 0.000 0.316 141 S C -0.739 173.926 174.600 0.109 0.000 1.089 141 S CA -0.623 57.680 58.200 0.171 0.000 1.101 141 S CB 0.280 63.528 63.200 0.079 0.000 0.995 141 S HN 0.372 nan 8.310 nan 0.000 0.468 142 I N 3.333 123.962 120.570 0.099 0.000 2.497 142 I HA 0.280 4.450 4.170 0.000 0.000 0.284 142 I C 0.328 176.441 176.117 -0.008 0.000 1.060 142 I CA -0.731 60.553 61.300 -0.025 0.000 1.071 142 I CB 1.652 39.569 38.000 -0.138 0.000 1.216 142 I HN 0.445 nan 8.210 nan 0.000 0.442 143 N N 2.818 121.503 118.700 -0.024 0.000 2.022 143 N HA -0.119 4.621 4.740 0.000 0.000 0.194 143 N C 0.523 176.030 175.510 -0.005 0.000 1.057 143 N CA 1.447 54.492 53.050 -0.007 0.000 0.849 143 N CB 0.023 38.502 38.487 -0.014 0.000 1.044 143 N HN 0.583 nan 8.380 nan 0.000 0.424 144 D N 1.155 121.539 120.400 -0.026 0.000 2.441 144 D HA 0.149 4.789 4.640 0.000 0.000 0.221 144 D C 0.938 177.217 176.300 -0.035 0.000 1.156 144 D CA -0.172 53.821 54.000 -0.013 0.000 0.896 144 D CB 1.006 41.794 40.800 -0.020 0.000 1.028 144 D HN -0.195 nan 8.370 nan 0.000 0.509 145 V N 4.158 124.083 119.914 0.019 0.000 2.453 145 V HA -0.220 3.900 4.120 0.000 0.000 0.247 145 V C 1.817 177.981 176.094 0.117 0.000 1.048 145 V CA 1.366 63.679 62.300 0.023 0.000 1.049 145 V CB -0.507 31.356 31.823 0.065 0.000 0.672 145 V HN 0.508 nan 8.190 nan 0.000 0.457 146 N N 1.098 119.897 118.700 0.165 0.000 2.104 146 N HA -0.159 4.581 4.740 0.000 0.000 0.190 146 N C 1.862 177.393 175.510 0.034 0.000 1.024 146 N CA 1.612 54.726 53.050 0.107 0.000 0.853 146 N CB -0.450 38.057 38.487 0.033 0.000 1.008 146 N HN 0.487 nan 8.380 nan 0.000 0.424 147 A N 0.392 123.208 122.820 -0.005 0.000 1.873 147 A HA -0.055 4.265 4.320 0.000 0.000 0.215 147 A C 2.333 179.881 177.584 -0.061 0.000 1.186 147 A CA 1.213 53.232 52.037 -0.031 0.000 0.616 147 A CB -0.777 18.200 19.000 -0.039 0.000 0.823 147 A HN 0.118 nan 8.150 nan 0.000 0.442 148 V N -0.001 119.830 119.914 -0.139 0.000 2.427 148 V HA -0.187 3.933 4.120 0.000 0.000 0.248 148 V C 2.742 178.703 176.094 -0.222 0.000 1.051 148 V CA 2.105 64.260 62.300 -0.241 0.000 1.048 148 V CB -0.805 30.694 31.823 -0.540 0.000 0.666 148 V HN 0.546 nan 8.190 nan 0.000 0.456 149 S N -0.371 115.256 115.700 -0.122 0.000 2.365 149 S HA -0.299 4.171 4.470 0.000 0.000 0.225 149 S C 2.039 176.653 174.600 0.023 0.000 1.039 149 S CA 2.010 60.303 58.200 0.155 0.000 1.033 149 S CB -0.295 63.100 63.200 0.325 0.000 0.887 149 S HN 0.568 nan 8.310 nan 0.000 0.447 150 K N 0.604 121.001 120.400 -0.005 0.000 2.062 150 K HA 0.067 4.387 4.320 0.000 0.000 0.205 150 K C 2.058 178.612 176.600 -0.077 0.000 1.051 150 K CA 0.894 57.159 56.287 -0.036 0.000 0.941 150 K CB -0.205 32.285 32.500 -0.016 0.000 0.719 150 K HN 0.287 nan 8.250 nan 0.000 0.440 151 I N 0.994 121.535 120.570 -0.049 0.000 2.127 151 I HA -0.311 3.859 4.170 0.000 0.000 0.241 151 I C 2.447 178.501 176.117 -0.105 0.000 1.075 151 I CA 1.239 62.525 61.300 -0.024 0.000 1.334 151 I CB -0.435 37.609 38.000 0.073 0.000 1.040 151 I HN 0.225 nan 8.210 nan 0.000 0.405 152 A N 0.967 123.686 122.820 -0.169 0.000 1.859 152 A HA -0.331 3.989 4.320 0.000 0.000 0.218 152 A C 2.550 179.815 177.584 -0.531 0.000 1.209 152 A CA 2.707 54.532 52.037 -0.352 0.000 0.639 152 A CB -1.279 17.636 19.000 -0.141 0.000 0.835 152 A HN 0.470 nan 8.150 nan 0.000 0.450 153 A N -0.252 122.101 122.820 -0.779 0.000 1.892 153 A HA -0.248 4.072 4.320 0.000 0.000 0.218 153 A C 1.955 179.427 177.584 -0.186 0.000 1.188 153 A CA 1.992 53.684 52.037 -0.574 0.000 0.631 153 A CB -0.763 18.055 19.000 -0.302 0.000 0.822 153 A HN 0.628 nan 8.150 nan 0.000 0.447 154 N N 0.264 118.875 118.700 -0.148 0.000 2.188 154 N HA -0.084 4.656 4.740 0.000 0.000 0.184 154 N C 1.923 177.380 175.510 -0.088 0.000 1.018 154 N CA 1.454 54.456 53.050 -0.080 0.000 0.858 154 N CB -0.564 37.887 38.487 -0.060 0.000 0.989 154 N HN 0.491 nan 8.380 nan 0.000 0.426 155 A N 0.962 123.697 122.820 -0.142 0.000 1.877 155 A HA -0.076 4.244 4.320 0.000 0.000 0.216 155 A C 2.560 179.928 177.584 -0.361 0.000 1.186 155 A CA 1.338 53.246 52.037 -0.215 0.000 0.620 155 A CB -0.787 18.097 19.000 -0.193 0.000 0.822 155 A HN 0.097 nan 8.150 nan 0.000 0.443 156 V N 0.829 120.542 119.914 -0.334 0.000 2.307 156 V HA -0.215 3.905 4.120 0.000 0.000 0.245 156 V C 2.464 178.478 176.094 -0.132 0.000 1.045 156 V CA 2.106 64.229 62.300 -0.296 0.000 1.024 156 V CB -1.004 30.771 31.823 -0.079 0.000 0.651 156 V HN 0.653 nan 8.190 nan 0.000 0.449 157 N N 0.967 119.669 118.700 0.003 0.000 2.205 157 N HA -0.143 4.597 4.740 0.000 0.000 0.186 157 N C 1.817 177.274 175.510 -0.088 0.000 1.015 157 N CA 1.687 54.780 53.050 0.073 0.000 0.862 157 N CB -0.490 38.030 38.487 0.054 0.000 0.986 157 N HN 0.478 nan 8.380 nan 0.000 0.429 158 G N 0.905 109.668 108.800 -0.062 0.000 2.404 158 G HA2 -0.142 3.818 3.960 0.000 0.000 0.215 158 G HA3 -0.142 3.818 3.960 0.000 0.000 0.215 158 G C 1.535 176.442 174.900 0.012 0.000 1.174 158 G CA 0.490 45.627 45.100 0.062 0.000 0.780 158 G HN 0.245 nan 8.290 nan 0.000 0.537 159 I N 1.001 121.504 120.570 -0.111 0.000 2.163 159 I HA -0.129 4.041 4.170 0.000 0.000 0.243 159 I C 2.979 179.019 176.117 -0.129 0.000 1.085 159 I CA 0.804 62.024 61.300 -0.133 0.000 1.347 159 I CB -1.209 36.635 38.000 -0.261 0.000 1.044 159 I HN 0.029 nan 8.210 nan 0.000 0.408 160 V N 0.670 120.483 119.914 -0.169 0.000 2.343 160 V HA -0.245 3.876 4.120 0.000 0.000 0.247 160 V C 2.434 178.417 176.094 -0.186 0.000 1.051 160 V CA 2.296 64.492 62.300 -0.174 0.000 1.036 160 V CB -0.916 30.802 31.823 -0.176 0.000 0.654 160 V HN 0.453 nan 8.190 nan 0.000 0.451 161 T N -0.857 113.506 114.554 -0.318 0.000 3.009 161 T HA 0.099 4.449 4.350 0.000 0.000 0.258 161 T C 1.462 175.861 174.700 -0.502 0.000 1.063 161 T CA 1.014 62.819 62.100 -0.492 0.000 1.139 161 T CB -0.139 68.261 68.868 -0.779 0.000 0.890 161 T HN 0.447 nan 8.240 nan 0.000 0.471 162 F N 1.107 121.036 119.950 -0.036 0.000 2.500 162 F HA 0.212 4.740 4.527 0.000 0.000 0.285 162 F C 1.641 177.420 175.800 -0.034 0.000 1.088 162 F CA -0.244 57.736 58.000 -0.034 0.000 1.432 162 F CB -0.484 38.493 39.000 -0.039 0.000 1.131 162 F HN -0.085 nan 8.300 nan 0.000 0.582 166 Q N 0.372 120.167 119.800 -0.009 0.000 3.177 166 Q HA 0.419 4.759 4.340 0.000 0.000 0.339 166 Q C -0.434 175.560 176.000 -0.010 0.000 0.912 166 Q CA -0.848 54.952 55.803 -0.006 0.000 0.818 166 Q CB 0.169 28.907 28.738 -0.001 0.000 1.448 166 Q HN -0.008 nan 8.270 nan 0.000 0.489 167 N N 0.488 119.184 118.700 -0.007 0.000 2.434 167 N HA -0.038 4.702 4.740 0.000 0.000 0.268 167 N C 0.311 175.814 175.510 -0.012 0.000 1.256 167 N CA -0.003 53.043 53.050 -0.008 0.000 0.914 167 N CB 0.673 39.159 38.487 -0.002 0.000 1.088 167 N HN 0.738 nan 8.380 nan 0.000 0.478 168 I N 4.019 124.579 120.570 -0.017 0.000 2.423 168 I HA -0.247 3.923 4.170 0.000 0.000 0.254 168 I C 1.366 177.473 176.117 -0.016 0.000 1.151 168 I CA 1.104 62.390 61.300 -0.023 0.000 1.421 168 I CB -0.246 37.738 38.000 -0.028 0.000 1.079 168 I HN 0.550 nan 8.210 nan 0.000 0.431 169 N N 0.621 119.316 118.700 -0.007 0.000 2.084 169 N HA -0.177 4.563 4.740 0.000 0.000 0.190 169 N C 1.841 177.354 175.510 0.005 0.000 1.030 169 N CA 1.326 54.376 53.050 0.001 0.000 0.849 169 N CB -0.358 38.131 38.487 0.004 0.000 1.012 169 N HN 0.351 nan 8.380 nan 0.000 0.423 170 E N 0.796 120.998 120.200 0.004 0.000 2.106 170 E HA -0.050 4.300 4.350 0.000 0.000 0.192 170 E C 2.040 178.645 176.600 0.007 0.000 0.984 170 E CA 0.540 56.946 56.400 0.010 0.000 0.806 170 E CB -0.046 29.660 29.700 0.009 0.000 0.750 170 E HN 0.362 nan 8.360 nan 0.000 0.458 171 R N 0.318 120.814 120.500 -0.006 0.000 2.080 171 R HA -0.078 4.263 4.340 0.000 0.000 0.236 171 R C 2.549 178.840 176.300 -0.015 0.000 1.137 171 R CA 1.372 57.461 56.100 -0.019 0.000 0.943 171 R CB -0.417 29.859 30.300 -0.040 0.000 0.846 171 R HN 0.170 nan 8.270 nan 0.000 0.431 172 I N 0.491 121.055 120.570 -0.011 0.000 2.361 172 I HA -0.296 3.874 4.170 0.000 0.000 0.251 172 I C 2.664 178.802 176.117 0.035 0.000 1.133 172 I CA 1.109 62.410 61.300 0.003 0.000 1.413 172 I CB -0.244 37.758 38.000 0.004 0.000 1.073 172 I HN 0.044 nan 8.210 nan 0.000 0.424 173 K N 1.289 121.710 120.400 0.036 0.000 1.984 173 K HA -0.086 4.234 4.320 0.000 0.000 0.209 173 K C 2.020 178.663 176.600 0.073 0.000 1.046 173 K CA 1.227 57.547 56.287 0.054 0.000 0.934 173 K CB -0.776 31.749 32.500 0.042 0.000 0.717 173 K HN 0.351 nan 8.250 nan 0.000 0.438 174 L N 0.101 121.359 121.223 0.058 0.000 2.013 174 L HA -0.195 4.145 4.340 0.000 0.000 0.212 174 L C 2.838 179.768 176.870 0.100 0.000 1.073 174 L CA 2.156 57.039 54.840 0.071 0.000 0.753 174 L CB -0.562 41.523 42.059 0.042 0.000 0.890 174 L HN 0.336 nan 8.230 nan 0.000 0.432 175 M N 0.165 119.804 119.600 0.065 0.000 2.108 175 M HA -0.208 4.272 4.480 0.000 0.000 0.261 175 M C 1.916 178.310 176.300 0.157 0.000 1.066 175 M CA 1.793 57.136 55.300 0.071 0.000 1.107 175 M CB -0.529 32.067 32.600 -0.007 0.000 1.356 175 M HN 0.155 nan 8.290 nan 0.000 0.406 176 N N -0.053 118.744 118.700 0.162 0.000 2.216 176 N HA -0.138 4.602 4.740 0.000 0.000 0.183 176 N C 1.642 177.308 175.510 0.260 0.000 1.017 176 N CA 1.105 54.309 53.050 0.256 0.000 0.861 176 N CB -0.389 38.257 38.487 0.264 0.000 0.986 176 N HN 0.308 nan 8.380 nan 0.000 0.428 177 K N 0.833 121.355 120.400 0.204 0.000 2.147 177 K HA -0.055 4.265 4.320 0.000 0.000 0.205 177 K C 1.809 178.520 176.600 0.186 0.000 1.049 177 K CA 0.663 57.059 56.287 0.182 0.000 0.936 177 K CB -0.616 31.971 32.500 0.146 0.000 0.722 177 K HN 0.105 nan 8.250 nan 0.000 0.446 178 F N 0.927 120.919 119.950 0.070 0.000 2.031 178 F HA -0.192 4.335 4.527 0.000 0.000 0.295 178 F C 1.933 177.795 175.800 0.103 0.000 1.133 178 F CA 2.209 60.253 58.000 0.073 0.000 1.188 178 F CB -0.852 38.159 39.000 0.018 0.000 0.974 178 F HN 0.032 nan 8.300 nan 0.000 0.473 179 S N 0.469 116.135 115.700 -0.057 0.000 2.392 179 S HA -0.316 4.154 4.470 0.000 0.000 0.232 179 S C 1.992 176.435 174.600 -0.261 0.000 1.041 179 S CA 1.518 59.566 58.200 -0.253 0.000 1.026 179 S CB -0.672 62.173 63.200 -0.592 0.000 0.845 179 S HN 0.593 nan 8.310 nan 0.000 0.465 180 Q N 0.952 120.685 119.800 -0.112 0.000 2.020 180 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 180 Q C 2.199 178.222 176.000 0.039 0.000 0.974 180 Q CA 1.227 57.086 55.803 0.092 0.000 0.829 180 Q CB -0.285 28.605 28.738 0.254 0.000 0.894 180 Q HN 0.545 nan 8.270 nan 0.000 0.433 181 I N 0.360 120.933 120.570 0.004 0.000 2.163 181 I HA -0.286 3.884 4.170 0.000 0.000 0.243 181 I C 2.337 178.407 176.117 -0.077 0.000 1.085 181 I CA 1.288 62.578 61.300 -0.016 0.000 1.347 181 I CB -0.420 37.588 38.000 0.012 0.000 1.044 181 I HN 0.169 nan 8.210 nan 0.000 0.408 182 F N 1.145 120.881 119.950 -0.357 0.000 2.216 182 F HA -0.192 4.335 4.527 0.000 0.000 0.300 182 F C 2.126 177.759 175.800 -0.279 0.000 1.085 182 F CA 1.563 59.330 58.000 -0.389 0.000 1.326 182 F CB -0.046 38.544 39.000 -0.684 0.000 1.027 182 F HN -0.080 nan 8.300 nan 0.000 0.497 183 L N -0.651 120.497 121.223 -0.124 0.000 2.162 183 L HA -0.108 4.232 4.340 0.000 0.000 0.205 183 L C 2.000 178.816 176.870 -0.091 0.000 1.086 183 L CA 1.014 55.764 54.840 -0.150 0.000 0.778 183 L CB -0.715 41.363 42.059 0.032 0.000 0.928 183 L HN 0.076 nan 8.230 nan 0.000 0.446 184 N N 0.557 119.233 118.700 -0.041 0.000 2.364 184 N HA -0.124 4.616 4.740 0.000 0.000 0.183 184 N C 1.704 177.162 175.510 -0.087 0.000 1.022 184 N CA 1.201 54.238 53.050 -0.023 0.000 0.883 184 N CB 0.011 38.506 38.487 0.012 0.000 0.965 184 N HN 0.245 nan 8.380 nan 0.000 0.438 185 G N -0.612 108.078 108.800 -0.183 0.000 2.494 185 G HA2 -0.044 3.917 3.960 0.000 0.000 0.216 185 G HA3 -0.044 3.917 3.960 0.000 0.000 0.216 185 G C 1.292 176.017 174.900 -0.290 0.000 1.140 185 G CA 0.031 44.988 45.100 -0.238 0.000 0.801 185 G HN 0.309 nan 8.290 nan 0.000 0.536 186 L N 0.177 121.187 121.223 -0.355 0.000 2.552 186 L HA 0.216 4.556 4.340 0.000 0.000 0.227 186 L C 1.262 178.054 176.870 -0.130 0.000 1.146 186 L CA 0.077 54.717 54.840 -0.334 0.000 0.858 186 L CB 0.146 41.913 42.059 -0.487 0.000 0.969 186 L HN 0.228 nan 8.230 nan 0.000 0.451 187 S N 0.000 115.659 115.700 -0.068 0.000 2.498 187 S HA 0.000 4.470 4.470 0.000 0.000 0.327 187 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 187 S CB 0.000 63.235 63.200 0.058 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517