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 154l_1_A DATA FIRST_RESID 1 DATA SEQUENCE RTDcYGNVNR IDTTGAScKT AKPEGLSYcG VSASKKIAER DLQAMDRYKT DATA SEQUENCE IIKKVGEKLc VEPAVIAGII SRESHAGKVL KNGWGDRGNG FGLMQVDKRS DATA SEQUENCE HKPQGTWNGE VHITQGTTIL INFIKTIQKK FPSWTKDQQL KGGISAYNAG DATA SEQUENCE AGNVRSYARM DIGTTHDDYA NDVVARAQYY KQHGY 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.314 176.300 0.023 0.000 0.893 1 R CA 0.000 56.105 56.100 0.008 0.000 0.921 1 R CB 0.000 30.305 30.300 0.008 0.000 0.687 2 T N -0.936 113.634 114.554 0.027 0.000 3.087 2 T HA 0.113 4.463 4.350 -0.000 0.000 0.283 2 T C 0.125 174.859 174.700 0.057 0.000 0.956 2 T CA 0.266 62.397 62.100 0.052 0.000 0.894 2 T CB 0.373 69.275 68.868 0.057 0.000 1.160 2 T HN 0.284 nan 8.240 nan 0.000 0.532 3 D N -0.003 120.411 120.400 0.024 0.000 2.368 3 D HA 0.194 4.834 4.640 -0.000 0.000 0.218 3 D C 1.427 177.708 176.300 -0.032 0.000 1.112 3 D CA -0.506 53.505 54.000 0.018 0.000 0.834 3 D CB -1.099 39.705 40.800 0.007 0.000 0.953 3 D HN 0.380 nan 8.370 nan 0.000 0.505 4 c N -0.287 118.244 118.600 -0.115 0.000 2.410 4 c HA -0.120 4.449 4.570 -0.000 0.000 0.281 4 c C 1.185 174.981 174.090 -0.490 0.000 1.318 4 c CA 0.527 56.636 56.329 -0.367 0.000 1.776 4 c CB -1.314 40.803 42.510 -0.655 0.000 1.942 4 c HN 0.393 nan 8.230 nan 0.000 0.508 5 Y N 0.695 121.025 120.300 0.050 0.000 2.584 5 Y HA 0.461 5.011 4.550 0.000 0.000 0.254 5 Y C 1.246 177.188 175.900 0.071 0.000 1.177 5 Y CA 0.523 58.661 58.100 0.065 0.000 1.216 5 Y CB -0.270 38.232 38.460 0.071 0.000 1.172 5 Y HN 0.378 nan 8.280 nan 0.000 0.529 6 G N 0.750 109.630 108.800 0.134 0.000 2.371 6 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.663 6 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.663 6 G C -1.849 173.108 174.900 0.096 0.000 1.311 6 G CA -1.082 44.087 45.100 0.115 0.000 0.985 6 G HN 0.081 nan 8.290 nan 0.000 0.566 7 N N -0.355 118.392 118.700 0.078 0.000 2.461 7 N HA 0.395 5.135 4.740 -0.000 0.000 0.284 7 N C 1.045 176.594 175.510 0.064 0.000 1.049 7 N CA 0.030 53.120 53.050 0.066 0.000 0.889 7 N CB 1.995 40.510 38.487 0.047 0.000 1.365 7 N HN 0.719 nan 8.380 nan 0.000 0.499 8 V N 4.283 124.238 119.914 0.068 0.000 2.594 8 V HA -0.166 3.954 4.120 -0.000 0.000 0.253 8 V C 1.612 177.737 176.094 0.052 0.000 1.069 8 V CA 1.832 64.170 62.300 0.064 0.000 1.082 8 V CB -0.473 31.391 31.823 0.068 0.000 0.680 8 V HN 0.664 nan 8.190 nan 0.000 0.469 9 N N -0.633 118.095 118.700 0.047 0.000 2.396 9 N HA -0.070 4.670 4.740 -0.000 0.000 0.180 9 N C 1.716 177.244 175.510 0.030 0.000 1.028 9 N CA 0.638 53.710 53.050 0.037 0.000 0.893 9 N CB -0.037 38.469 38.487 0.032 0.000 0.967 9 N HN 0.450 nan 8.380 nan 0.000 0.440 10 R N 0.307 120.826 120.500 0.032 0.000 2.297 10 R HA 0.180 4.520 4.340 -0.000 0.000 0.197 10 R C 0.023 176.339 176.300 0.027 0.000 0.943 10 R CA 0.221 56.336 56.100 0.024 0.000 1.038 10 R CB 0.232 30.544 30.300 0.020 0.000 0.957 10 R HN 0.203 nan 8.270 nan 0.000 0.484 11 I N 3.095 123.689 120.570 0.042 0.000 2.395 11 I HA -0.004 4.166 4.170 -0.000 0.000 0.289 11 I C 0.357 176.503 176.117 0.049 0.000 1.023 11 I CA -0.591 60.743 61.300 0.057 0.000 1.350 11 I CB 0.721 38.765 38.000 0.073 0.000 1.409 11 I HN 0.088 nan 8.210 nan 0.000 0.507 12 D N 4.137 124.575 120.400 0.064 0.000 2.345 12 D HA 0.145 4.785 4.640 -0.000 0.000 0.247 12 D C -0.235 176.084 176.300 0.032 0.000 1.108 12 D CA -0.173 53.856 54.000 0.048 0.000 0.894 12 D CB 2.078 42.915 40.800 0.062 0.000 1.203 12 D HN 0.458 nan 8.370 nan 0.000 0.430 13 T N -0.768 113.793 114.554 0.012 0.000 2.956 13 T HA 0.323 4.672 4.350 -0.000 0.000 0.312 13 T C 0.497 175.191 174.700 -0.009 0.000 1.151 13 T CA -0.517 61.579 62.100 -0.007 0.000 1.024 13 T CB 1.447 70.312 68.868 -0.006 0.000 1.140 13 T HN 0.461 nan 8.240 nan 0.000 0.473 14 T N 0.715 115.257 114.554 -0.020 0.000 3.086 14 T HA 0.548 4.898 4.350 -0.000 0.000 0.250 14 T C 1.410 176.103 174.700 -0.012 0.000 1.074 14 T CA 0.536 62.627 62.100 -0.014 0.000 0.988 14 T CB -0.498 68.358 68.868 -0.020 0.000 0.988 14 T HN 1.606 nan 8.240 nan 0.000 0.530 15 G N 1.855 110.645 108.800 -0.018 0.000 2.645 15 G HA2 0.100 4.060 3.960 -0.000 0.000 0.246 15 G HA3 0.100 4.060 3.960 -0.000 0.000 0.246 15 G C 0.154 175.039 174.900 -0.026 0.000 1.322 15 G CA -0.413 44.674 45.100 -0.022 0.000 0.898 15 G HN 1.262 nan 8.290 nan 0.000 0.573 16 A N -0.044 122.757 122.820 -0.032 0.000 2.511 16 A HA 0.623 4.943 4.320 -0.000 0.000 0.242 16 A C 1.198 178.764 177.584 -0.029 0.000 1.069 16 A CA 1.289 53.306 52.037 -0.033 0.000 0.763 16 A CB -0.084 18.884 19.000 -0.053 0.000 1.001 16 A HN 2.447 nan 8.150 nan 0.000 0.498 17 S N 1.153 116.843 115.700 -0.018 0.000 2.624 17 S HA 0.135 4.605 4.470 -0.000 0.000 0.263 17 S C 1.155 175.717 174.600 -0.065 0.000 1.287 17 S CA -0.057 58.127 58.200 -0.026 0.000 0.990 17 S CB 0.515 63.712 63.200 -0.004 0.000 0.950 17 S HN 0.732 nan 8.310 nan 0.000 0.561 18 c N 1.278 119.838 118.600 -0.068 0.000 2.410 18 c HA -0.022 4.548 4.570 -0.000 0.000 0.281 18 c C 2.552 176.558 174.090 -0.140 0.000 1.318 18 c CA 0.669 56.943 56.329 -0.092 0.000 1.776 18 c CB -1.561 40.909 42.510 -0.066 0.000 1.942 18 c HN 0.942 nan 8.230 nan 0.000 0.508 19 K N 0.187 120.485 120.400 -0.170 0.000 2.209 19 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 19 K C 1.874 178.133 176.600 -0.569 0.000 1.048 19 K CA 1.542 57.628 56.287 -0.336 0.000 0.940 19 K CB -0.230 32.077 32.500 -0.321 0.000 0.729 19 K HN 0.494 nan 8.250 nan 0.000 0.451 20 T N 0.314 114.669 114.554 -0.332 0.000 2.983 20 T HA 0.078 4.428 4.350 -0.000 0.000 0.250 20 T C 1.956 176.581 174.700 -0.126 0.000 1.037 20 T CA 0.752 62.735 62.100 -0.194 0.000 1.142 20 T CB 0.044 68.936 68.868 0.039 0.000 0.876 20 T HN 0.251 nan 8.240 nan 0.000 0.455 21 A N 1.861 124.599 122.820 -0.136 0.000 1.877 21 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 21 A C 2.213 179.703 177.584 -0.156 0.000 1.186 21 A CA 1.748 53.691 52.037 -0.158 0.000 0.620 21 A CB -0.468 18.409 19.000 -0.205 0.000 0.822 21 A HN 0.367 nan 8.150 nan 0.000 0.443 22 K N -0.438 119.875 120.400 -0.144 0.000 2.009 22 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 22 K C -0.844 175.702 176.600 -0.090 0.000 1.049 22 K CA 1.947 58.164 56.287 -0.116 0.000 0.929 22 K CB -0.857 31.584 32.500 -0.098 0.000 0.714 22 K HN 0.353 nan 8.250 nan 0.000 0.440 23 P HA -0.152 nan 4.420 nan 0.000 0.219 23 P C 0.206 177.487 177.300 -0.031 0.000 1.146 23 P CA 1.179 64.251 63.100 -0.047 0.000 0.808 23 P CB 0.099 31.779 31.700 -0.034 0.000 0.779 24 E N -1.363 118.810 120.200 -0.044 0.000 2.511 24 E HA 0.088 4.437 4.350 -0.000 0.000 0.196 24 E C 1.362 177.917 176.600 -0.074 0.000 1.066 24 E CA 0.786 57.160 56.400 -0.043 0.000 0.871 24 E CB -0.507 29.174 29.700 -0.032 0.000 0.863 24 E HN 0.262 nan 8.360 nan 0.000 0.520 25 G N 1.136 109.890 108.800 -0.077 0.000 2.141 25 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.231 25 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.231 25 G C 0.179 175.023 174.900 -0.093 0.000 0.984 25 G CA 0.156 45.213 45.100 -0.072 0.000 0.660 25 G HN 0.179 nan 8.290 nan 0.000 0.525 26 L N 0.506 121.635 121.223 -0.157 0.000 2.352 26 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 26 L C 1.698 178.448 176.870 -0.200 0.000 1.034 26 L CA -0.230 54.462 54.840 -0.246 0.000 0.806 26 L CB 1.734 43.458 42.059 -0.558 0.000 1.244 26 L HN 0.225 nan 8.230 nan 0.000 0.447 27 S N -1.066 114.563 115.700 -0.119 0.000 2.556 27 S HA 0.136 4.606 4.470 -0.000 0.000 0.216 27 S C -0.080 174.550 174.600 0.049 0.000 0.970 27 S CA -0.288 57.915 58.200 0.005 0.000 0.912 27 S CB -0.220 63.039 63.200 0.099 0.000 0.790 27 S HN 0.550 nan 8.310 nan 0.000 0.504 28 Y N -1.174 119.111 120.300 -0.026 0.000 2.634 28 Y HA 0.879 5.429 4.550 -0.000 0.000 0.340 28 Y C -0.200 175.683 175.900 -0.029 0.000 1.058 28 Y CA -2.147 55.938 58.100 -0.025 0.000 1.081 28 Y CB 0.296 38.743 38.460 -0.023 0.000 1.295 28 Y HN 0.082 nan 8.280 nan 0.000 0.487 29 c N -0.332 118.278 118.600 0.017 0.000 3.205 29 c HA 1.004 5.574 4.570 -0.000 0.000 0.372 29 c C 0.849 174.966 174.090 0.045 0.000 1.892 29 c CA -0.177 56.125 56.329 -0.045 0.000 1.516 29 c CB 0.969 43.455 42.510 -0.039 0.000 2.371 29 c HN 1.586 nan 8.230 nan 0.000 0.468 30 G N -0.094 108.712 108.800 0.011 0.000 2.632 30 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.224 30 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.224 30 G C 0.356 175.273 174.900 0.028 0.000 1.341 30 G CA -0.043 45.073 45.100 0.027 0.000 0.880 30 G HN 1.136 nan 8.290 nan 0.000 0.566 31 V N 1.249 121.182 119.914 0.031 0.000 2.282 31 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 31 V C 3.304 179.424 176.094 0.043 0.000 1.057 31 V CA 3.912 66.227 62.300 0.025 0.000 1.032 31 V CB -1.059 30.778 31.823 0.023 0.000 0.645 31 V HN 1.597 nan 8.190 nan 0.000 0.447 32 S N 0.782 116.535 115.700 0.089 0.000 2.402 32 S HA -0.106 4.364 4.470 -0.000 0.000 0.229 32 S C 2.079 176.797 174.600 0.198 0.000 1.021 32 S CA 1.226 59.505 58.200 0.131 0.000 0.974 32 S CB -0.491 62.774 63.200 0.109 0.000 0.800 32 S HN 0.591 nan 8.310 nan 0.000 0.484 33 A N 1.937 124.866 122.820 0.183 0.000 1.898 33 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 33 A C 2.461 179.998 177.584 -0.079 0.000 1.181 33 A CA 1.749 53.766 52.037 -0.034 0.000 0.620 33 A CB -1.270 17.592 19.000 -0.230 0.000 0.819 33 A HN 0.534 nan 8.150 nan 0.000 0.442 34 S N 0.041 115.705 115.700 -0.061 0.000 2.359 34 S HA -0.195 4.275 4.470 -0.000 0.000 0.224 34 S C 1.951 176.460 174.600 -0.151 0.000 1.035 34 S CA 1.791 59.937 58.200 -0.089 0.000 1.018 34 S CB -0.276 62.883 63.200 -0.068 0.000 0.876 34 S HN 0.642 nan 8.310 nan 0.000 0.448 35 K N 0.867 121.190 120.400 -0.128 0.000 2.097 35 K HA -0.063 4.256 4.320 -0.000 0.000 0.205 35 K C 2.191 178.550 176.600 -0.401 0.000 1.050 35 K CA 1.062 57.198 56.287 -0.251 0.000 0.938 35 K CB -0.164 32.306 32.500 -0.051 0.000 0.718 35 K HN 0.042 nan 8.250 nan 0.000 0.442 36 K N 2.010 122.296 120.400 -0.190 0.000 2.057 36 K HA -0.076 4.244 4.320 -0.000 0.000 0.207 36 K C 1.734 178.198 176.600 -0.227 0.000 1.049 36 K CA 1.288 57.475 56.287 -0.167 0.000 0.931 36 K CB -0.367 32.132 32.500 -0.001 0.000 0.714 36 K HN 0.100 nan 8.250 nan 0.000 0.440 37 I N 0.397 120.852 120.570 -0.191 0.000 2.226 37 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 37 I C 2.275 178.293 176.117 -0.164 0.000 1.100 37 I CA 1.242 62.465 61.300 -0.127 0.000 1.374 37 I CB -0.451 37.520 38.000 -0.048 0.000 1.057 37 I HN 0.207 nan 8.210 nan 0.000 0.413 38 A N 0.314 122.939 122.820 -0.325 0.000 1.940 38 A HA -0.284 4.035 4.320 -0.000 0.000 0.219 38 A C 2.345 179.580 177.584 -0.581 0.000 1.176 38 A CA 2.063 53.824 52.037 -0.459 0.000 0.631 38 A CB -0.686 17.797 19.000 -0.862 0.000 0.814 38 A HN 0.541 nan 8.150 nan 0.000 0.446 39 E N -0.395 119.294 120.200 -0.852 0.000 2.077 39 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 39 E C 2.194 178.685 176.600 -0.182 0.000 0.989 39 E CA 1.054 57.104 56.400 -0.583 0.000 0.800 39 E CB -0.134 29.276 29.700 -0.483 0.000 0.746 39 E HN 0.566 nan 8.360 nan 0.000 0.452 40 R N 0.087 120.498 120.500 -0.147 0.000 2.193 40 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 40 R C 0.992 177.285 176.300 -0.012 0.000 1.110 40 R CA 1.551 57.610 56.100 -0.069 0.000 0.988 40 R CB 0.159 30.404 30.300 -0.092 0.000 0.871 40 R HN 0.195 nan 8.270 nan 0.000 0.458 41 D N -0.475 119.947 120.400 0.038 0.000 2.349 41 D HA -0.044 4.596 4.640 -0.000 0.000 0.214 41 D C 1.399 177.803 176.300 0.172 0.000 1.063 41 D CA 0.062 54.137 54.000 0.125 0.000 0.847 41 D CB 0.260 41.188 40.800 0.214 0.000 0.933 41 D HN 0.071 nan 8.370 nan 0.000 0.513 42 L N 1.175 122.512 121.223 0.189 0.000 2.012 42 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 42 L C 1.975 178.959 176.870 0.191 0.000 1.073 42 L CA 1.850 56.851 54.840 0.269 0.000 0.748 42 L CB -0.398 41.816 42.059 0.257 0.000 0.891 42 L HN -0.111 nan 8.230 nan 0.000 0.431 43 Q N -0.192 119.684 119.800 0.126 0.000 2.096 43 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 43 Q C 2.297 178.333 176.000 0.060 0.000 0.982 43 Q CA 1.880 57.735 55.803 0.086 0.000 0.850 43 Q CB -0.845 27.928 28.738 0.058 0.000 0.901 43 Q HN 0.689 nan 8.270 nan 0.000 0.422 44 A N 0.345 123.210 122.820 0.075 0.000 1.929 44 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 44 A C 2.134 179.766 177.584 0.080 0.000 1.176 44 A CA 1.386 53.463 52.037 0.068 0.000 0.628 44 A CB -0.381 18.693 19.000 0.122 0.000 0.816 44 A HN 0.284 nan 8.150 nan 0.000 0.444 45 M N 0.381 120.058 119.600 0.129 0.000 2.108 45 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 45 M C 1.040 177.438 176.300 0.164 0.000 1.066 45 M CA 1.865 57.253 55.300 0.147 0.000 1.107 45 M CB -0.541 32.045 32.600 -0.024 0.000 1.356 45 M HN 0.342 nan 8.290 nan 0.000 0.406 46 D N -0.373 120.113 120.400 0.144 0.000 2.271 46 D HA -0.160 4.480 4.640 -0.000 0.000 0.207 46 D C 1.955 178.216 176.300 -0.064 0.000 0.983 46 D CA 0.943 55.001 54.000 0.097 0.000 0.878 46 D CB -0.291 40.567 40.800 0.096 0.000 0.920 46 D HN 0.478 nan 8.370 nan 0.000 0.479 47 R N -0.518 119.842 120.500 -0.234 0.000 2.189 47 R HA -0.114 4.226 4.340 -0.000 0.000 0.223 47 R C 1.000 176.932 176.300 -0.613 0.000 1.092 47 R CA 0.798 56.596 56.100 -0.505 0.000 0.989 47 R CB -0.078 29.705 30.300 -0.862 0.000 0.876 47 R HN 0.350 nan 8.270 nan 0.000 0.457 48 Y N -0.258 120.041 120.300 -0.001 0.000 2.531 48 Y HA 0.216 4.766 4.550 -0.001 0.000 0.249 48 Y C 1.761 177.664 175.900 0.006 0.000 1.168 48 Y CA -0.706 57.382 58.100 -0.020 0.000 1.226 48 Y CB 0.087 38.525 38.460 -0.037 0.000 1.177 48 Y HN -0.137 nan 8.280 nan 0.000 0.527 49 K N 0.870 121.325 120.400 0.092 0.000 2.044 49 K HA -0.231 4.089 4.320 -0.000 0.000 0.210 49 K C 2.050 178.626 176.600 -0.039 0.000 1.049 49 K CA 2.374 58.663 56.287 0.002 0.000 0.927 49 K CB -0.133 32.256 32.500 -0.184 0.000 0.713 49 K HN 0.469 nan 8.250 nan 0.000 0.443 50 T N -0.170 114.364 114.554 -0.033 0.000 2.746 50 T HA -0.179 4.171 4.350 -0.000 0.000 0.267 50 T C 1.952 176.651 174.700 -0.001 0.000 1.039 50 T CA 1.381 63.462 62.100 -0.031 0.000 1.142 50 T CB -0.477 68.371 68.868 -0.032 0.000 0.866 50 T HN 0.401 nan 8.240 nan 0.000 0.444 51 I N 0.622 121.211 120.570 0.031 0.000 2.252 51 I HA -0.054 4.116 4.170 -0.000 0.000 0.245 51 I C 2.341 178.476 176.117 0.030 0.000 1.102 51 I CA 1.359 62.678 61.300 0.032 0.000 1.385 51 I CB -0.204 37.823 38.000 0.045 0.000 1.064 51 I HN 0.232 nan 8.210 nan 0.000 0.414 52 I N 1.263 121.869 120.570 0.060 0.000 2.163 52 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 52 I C 2.529 178.677 176.117 0.051 0.000 1.085 52 I CA 1.626 62.964 61.300 0.064 0.000 1.347 52 I CB -0.424 37.658 38.000 0.136 0.000 1.044 52 I HN 0.197 nan 8.210 nan 0.000 0.408 53 K N 0.652 121.072 120.400 0.034 0.000 2.057 53 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 53 K C 2.194 178.800 176.600 0.011 0.000 1.049 53 K CA 1.239 57.534 56.287 0.014 0.000 0.931 53 K CB -0.151 32.328 32.500 -0.034 0.000 0.714 53 K HN 0.180 nan 8.250 nan 0.000 0.440 54 K N 1.006 121.409 120.400 0.005 0.000 2.032 54 K HA -0.154 4.166 4.320 -0.000 0.000 0.209 54 K C 1.946 178.551 176.600 0.009 0.000 1.048 54 K CA 1.408 57.698 56.287 0.004 0.000 0.927 54 K CB -0.009 32.492 32.500 0.001 0.000 0.712 54 K HN -0.063 nan 8.250 nan 0.000 0.441 55 V N 0.718 120.636 119.914 0.007 0.000 2.343 55 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 55 V C 2.417 178.521 176.094 0.016 0.000 1.051 55 V CA 2.078 64.380 62.300 0.003 0.000 1.036 55 V CB -0.937 30.878 31.823 -0.014 0.000 0.654 55 V HN 0.612 nan 8.190 nan 0.000 0.451 56 G N -0.356 108.459 108.800 0.025 0.000 2.459 56 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 56 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 56 G C 1.499 176.428 174.900 0.049 0.000 1.183 56 G CA 1.169 46.295 45.100 0.043 0.000 0.776 56 G HN 0.515 nan 8.290 nan 0.000 0.552 57 E N 0.438 120.659 120.200 0.036 0.000 2.058 57 E HA -0.117 4.233 4.350 -0.000 0.000 0.194 57 E C 2.345 178.964 176.600 0.032 0.000 0.997 57 E CA 1.498 57.916 56.400 0.031 0.000 0.801 57 E CB -0.239 29.472 29.700 0.018 0.000 0.746 57 E HN 0.490 nan 8.360 nan 0.000 0.450 58 K N -0.267 120.149 120.400 0.027 0.000 2.057 58 K HA -0.092 4.228 4.320 -0.000 0.000 0.207 58 K C 1.644 178.269 176.600 0.043 0.000 1.049 58 K CA 1.366 57.669 56.287 0.027 0.000 0.931 58 K CB -0.066 32.444 32.500 0.017 0.000 0.714 58 K HN 0.216 nan 8.250 nan 0.000 0.440 59 L N -0.225 121.032 121.223 0.056 0.000 2.607 59 L HA 0.082 4.422 4.340 -0.000 0.000 0.228 59 L C 0.665 177.633 176.870 0.163 0.000 1.123 59 L CA -0.344 54.550 54.840 0.090 0.000 0.890 59 L CB 0.232 42.328 42.059 0.061 0.000 1.103 59 L HN 0.396 nan 8.230 nan 0.000 0.468 60 c N 0.831 119.506 118.600 0.125 0.000 4.533 60 c HA -0.144 4.426 4.570 -0.000 0.000 0.304 60 c C 0.204 174.435 174.090 0.235 0.000 1.316 60 c CA -0.002 56.407 56.329 0.133 0.000 2.053 60 c CB -2.126 40.425 42.510 0.067 0.000 1.242 60 c HN 0.328 nan 8.230 nan 0.000 0.758 61 V N 1.579 121.607 119.914 0.189 0.000 2.789 61 V HA 0.552 4.672 4.120 -0.000 0.000 0.311 61 V C 0.225 176.387 176.094 0.114 0.000 1.073 61 V CA -0.424 61.991 62.300 0.192 0.000 0.921 61 V CB 2.045 33.952 31.823 0.140 0.000 1.009 61 V HN 0.456 nan 8.190 nan 0.000 0.426 62 E N 6.758 127.023 120.200 0.109 0.000 2.417 62 E HA 0.096 4.446 4.350 -0.000 0.000 0.261 62 E C -1.813 174.838 176.600 0.085 0.000 1.000 62 E CA -1.173 55.283 56.400 0.093 0.000 0.919 62 E CB 1.057 30.814 29.700 0.095 0.000 0.955 62 E HN 0.518 nan 8.360 nan 0.000 0.455 63 P HA -0.189 nan 4.420 nan 0.000 0.218 63 P C 0.947 178.329 177.300 0.135 0.000 1.149 63 P CA 1.160 64.333 63.100 0.120 0.000 0.817 63 P CB 0.218 32.008 31.700 0.151 0.000 0.785 64 A N -0.674 122.241 122.820 0.159 0.000 1.972 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 64 A C 2.288 179.914 177.584 0.069 0.000 1.169 64 A CA 1.503 53.625 52.037 0.142 0.000 0.635 64 A CB -1.611 17.503 19.000 0.190 0.000 0.810 64 A HN 0.042 nan 8.150 nan 0.000 0.446 65 V N 0.235 120.179 119.914 0.050 0.000 2.307 65 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 65 V C 2.405 178.469 176.094 -0.049 0.000 1.045 65 V CA 1.975 64.280 62.300 0.008 0.000 1.024 65 V CB -0.651 31.181 31.823 0.015 0.000 0.651 65 V HN 0.591 nan 8.190 nan 0.000 0.449 66 I N 0.672 121.213 120.570 -0.049 0.000 2.163 66 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 66 I C 2.667 178.708 176.117 -0.128 0.000 1.085 66 I CA 1.678 62.925 61.300 -0.089 0.000 1.347 66 I CB -0.663 37.305 38.000 -0.054 0.000 1.044 66 I HN 0.286 nan 8.210 nan 0.000 0.408 67 A N 0.939 123.653 122.820 -0.176 0.000 1.933 67 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 67 A C 2.445 179.847 177.584 -0.304 0.000 1.175 67 A CA 1.823 53.610 52.037 -0.416 0.000 0.628 67 A CB -1.388 17.035 19.000 -0.962 0.000 0.814 67 A HN 0.473 nan 8.150 nan 0.000 0.444 68 G N -0.074 108.683 108.800 -0.071 0.000 2.408 68 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 68 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 68 G C 1.519 176.376 174.900 -0.071 0.000 1.150 68 G CA 1.072 46.200 45.100 0.047 0.000 0.776 68 G HN 0.469 nan 8.290 nan 0.000 0.542 69 I N 0.570 121.067 120.570 -0.122 0.000 2.179 69 I HA -0.133 4.037 4.170 -0.000 0.000 0.242 69 I C 2.653 178.721 176.117 -0.082 0.000 1.088 69 I CA 0.825 62.041 61.300 -0.140 0.000 1.357 69 I CB -0.164 37.698 38.000 -0.229 0.000 1.051 69 I HN 0.142 nan 8.210 nan 0.000 0.409 70 I N -0.130 120.385 120.570 -0.092 0.000 2.208 70 I HA -0.344 3.826 4.170 -0.000 0.000 0.245 70 I C 2.774 178.857 176.117 -0.056 0.000 1.097 70 I CA 1.599 62.861 61.300 -0.063 0.000 1.363 70 I CB -0.451 37.496 38.000 -0.087 0.000 1.051 70 I HN 0.258 nan 8.210 nan 0.000 0.413 71 S N 0.851 116.516 115.700 -0.058 0.000 2.356 71 S HA -0.249 4.221 4.470 -0.000 0.000 0.223 71 S C 2.237 176.742 174.600 -0.157 0.000 1.032 71 S CA 1.677 59.869 58.200 -0.012 0.000 1.005 71 S CB -0.180 63.107 63.200 0.145 0.000 0.867 71 S HN 0.300 nan 8.310 nan 0.000 0.449 72 R N 1.275 121.690 120.500 -0.141 0.000 2.075 72 R HA 0.052 4.392 4.340 -0.000 0.000 0.232 72 R C 2.191 178.403 176.300 -0.146 0.000 1.126 72 R CA 1.902 57.892 56.100 -0.185 0.000 0.963 72 R CB -0.730 29.441 30.300 -0.215 0.000 0.858 72 R HN 0.380 nan 8.270 nan 0.000 0.435 73 E N -0.319 119.855 120.200 -0.044 0.000 2.072 73 E HA -0.046 4.303 4.350 -0.000 0.000 0.190 73 E C 1.167 177.755 176.600 -0.020 0.000 0.982 73 E CA 1.740 58.161 56.400 0.034 0.000 0.803 73 E CB 0.109 29.882 29.700 0.122 0.000 0.755 73 E HN 0.512 nan 8.360 nan 0.000 0.453 74 S N -1.572 114.099 115.700 -0.048 0.000 2.893 74 S HA 0.077 4.547 4.470 -0.000 0.000 0.258 74 S C 0.027 174.668 174.600 0.068 0.000 1.034 74 S CA -0.431 57.767 58.200 -0.003 0.000 1.167 74 S CB 0.053 63.270 63.200 0.028 0.000 1.137 74 S HN 0.178 nan 8.310 nan 0.000 0.650 75 H N 2.016 121.115 119.070 0.048 0.000 2.770 75 H HA -0.191 4.365 4.556 0.000 0.000 0.309 75 H C 1.014 176.388 175.328 0.077 0.000 1.206 75 H CA 0.765 56.844 56.048 0.053 0.000 1.147 75 H CB -2.077 27.710 29.762 0.043 0.000 1.422 75 H HN 1.510 nan 8.280 nan 0.000 0.420 76 A N -1.656 121.258 122.820 0.158 0.000 2.791 76 A HA -0.079 4.241 4.320 -0.000 0.000 0.292 76 A C 2.016 179.756 177.584 0.259 0.000 1.487 76 A CA 2.063 54.207 52.037 0.179 0.000 0.760 76 A CB -1.734 17.393 19.000 0.211 0.000 1.031 76 A HN 2.152 nan 8.150 nan 0.000 0.503 77 G N -1.834 107.101 108.800 0.225 0.000 2.234 77 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.235 77 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.235 77 G C 0.879 175.878 174.900 0.164 0.000 0.997 77 G CA 0.997 46.278 45.100 0.301 0.000 0.623 77 G HN 1.060 nan 8.290 nan 0.000 0.514 78 K N 0.380 120.881 120.400 0.169 0.000 2.113 78 K HA 0.050 4.370 4.320 -0.000 0.000 0.208 78 K C 2.337 178.977 176.600 0.066 0.000 1.047 78 K CA 1.962 58.317 56.287 0.114 0.000 0.928 78 K CB -0.168 32.395 32.500 0.106 0.000 0.716 78 K HN 1.026 nan 8.250 nan 0.000 0.446 79 V N -1.197 118.767 119.914 0.083 0.000 3.331 79 V HA 0.303 4.423 4.120 -0.000 0.000 0.332 79 V C 0.070 176.160 176.094 -0.007 0.000 1.341 79 V CA -0.318 62.015 62.300 0.054 0.000 1.218 79 V CB -0.750 31.139 31.823 0.110 0.000 1.152 79 V HN -0.002 nan 8.190 nan 0.000 0.445 80 L N 0.643 121.817 121.223 -0.081 0.000 2.334 80 L HA 0.707 5.047 4.340 -0.000 0.000 0.270 80 L C 0.004 176.733 176.870 -0.235 0.000 1.018 80 L CA -0.731 53.996 54.840 -0.189 0.000 0.811 80 L CB 1.843 43.674 42.059 -0.381 0.000 1.271 80 L HN -0.012 nan 8.230 nan 0.000 0.443 81 K N 2.038 122.320 120.400 -0.197 0.000 2.507 81 K HA 0.266 4.586 4.320 -0.000 0.000 0.253 81 K C -0.500 175.993 176.600 -0.177 0.000 0.969 81 K CA -0.356 55.844 56.287 -0.146 0.000 0.908 81 K CB 1.156 33.642 32.500 -0.023 0.000 1.127 81 K HN 0.606 nan 8.250 nan 0.000 0.437 82 N N 1.536 120.020 118.700 -0.359 0.000 2.721 82 N HA -0.290 4.450 4.740 -0.000 0.000 0.249 82 N C 0.583 175.684 175.510 -0.681 0.000 1.072 82 N CA 0.586 53.395 53.050 -0.401 0.000 0.710 82 N CB -0.502 37.974 38.487 -0.019 0.000 0.993 82 N HN 1.025 nan 8.380 nan 0.000 0.547 83 G N -2.202 105.896 108.800 -1.170 0.000 2.199 83 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 83 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 83 G C -0.135 174.248 174.900 -0.861 0.000 0.982 83 G CA 0.309 44.697 45.100 -1.187 0.000 0.632 83 G HN 0.413 nan 8.290 nan 0.000 0.529 84 W N 0.927 122.085 121.300 -0.237 0.000 2.438 84 W HA 0.637 5.296 4.660 -0.001 0.000 0.324 84 W C 0.982 177.451 176.519 -0.083 0.000 1.119 84 W CA -0.175 57.132 57.345 -0.064 0.000 1.221 84 W CB 1.167 30.629 29.460 0.004 0.000 1.253 84 W HN 0.387 nan 8.180 nan 0.000 0.555 85 G N 1.088 110.021 108.800 0.222 0.000 2.616 85 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.268 85 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.268 85 G C 0.453 175.434 174.900 0.135 0.000 1.213 85 G CA -0.400 44.778 45.100 0.129 0.000 0.926 85 G HN 0.547 nan 8.290 nan 0.000 0.523 86 D N -0.205 120.245 120.400 0.083 0.000 2.221 86 D HA -0.084 4.555 4.640 -0.000 0.000 0.204 86 D C 2.192 178.522 176.300 0.051 0.000 0.982 86 D CA 0.915 54.951 54.000 0.061 0.000 0.857 86 D CB 0.169 40.995 40.800 0.045 0.000 0.934 86 D HN 0.229 nan 8.370 nan 0.000 0.475 87 R N -0.822 119.715 120.500 0.061 0.000 2.334 87 R HA 0.277 4.617 4.340 -0.000 0.000 0.216 87 R C 1.323 177.642 176.300 0.031 0.000 0.905 87 R CA 0.544 56.666 56.100 0.038 0.000 1.064 87 R CB 0.311 30.633 30.300 0.036 0.000 1.046 87 R HN 0.152 nan 8.270 nan 0.000 0.508 88 G N 0.328 109.173 108.800 0.075 0.000 2.168 88 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.263 88 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.263 88 G C 0.709 175.660 174.900 0.086 0.000 0.977 88 G CA 0.704 45.812 45.100 0.014 0.000 0.659 88 G HN 0.355 nan 8.290 nan 0.000 0.533 89 N N 0.507 119.320 118.700 0.189 0.000 2.387 89 N HA 0.116 4.856 4.740 -0.000 0.000 0.176 89 N C 1.468 177.204 175.510 0.377 0.000 1.022 89 N CA 1.118 54.303 53.050 0.225 0.000 0.883 89 N CB -0.015 38.545 38.487 0.122 0.000 1.019 89 N HN 0.591 nan 8.380 nan 0.000 0.435 90 G N 0.220 109.224 108.800 0.341 0.000 2.356 90 G HA2 0.452 4.412 3.960 -0.000 0.000 0.298 90 G HA3 0.452 4.412 3.960 -0.000 0.000 0.298 90 G C -1.413 173.647 174.900 0.267 0.000 1.145 90 G CA -0.245 45.025 45.100 0.283 0.000 0.850 90 G HN 0.061 nan 8.290 nan 0.000 0.487 91 F N 2.034 121.942 119.950 -0.070 0.000 2.520 91 F HA 0.680 5.207 4.527 -0.000 0.000 0.322 91 F C 0.504 176.124 175.800 -0.301 0.000 1.103 91 F CA 0.479 58.208 58.000 -0.453 0.000 0.926 91 F CB 1.766 40.387 39.000 -0.631 0.000 1.154 91 F HN 1.208 nan 8.300 nan 0.000 0.453 92 G N 4.685 112.763 108.800 -1.204 0.000 2.756 92 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.678 92 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.678 92 G C 0.310 174.965 174.900 -0.408 0.000 1.349 92 G CA -0.439 43.964 45.100 -1.161 0.000 0.847 92 G HN 0.927 nan 8.290 nan 0.000 0.548 93 L N -0.232 120.822 121.223 -0.282 0.000 2.081 93 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 93 L C 2.956 179.890 176.870 0.107 0.000 1.080 93 L CA 2.287 57.110 54.840 -0.030 0.000 0.754 93 L CB -0.288 41.686 42.059 -0.142 0.000 0.893 93 L HN 0.638 nan 8.230 nan 0.000 0.433 94 M N -1.563 118.251 119.600 0.358 0.000 2.495 94 M HA 0.044 4.524 4.480 -0.000 0.000 0.237 94 M C -0.091 176.390 176.300 0.302 0.000 1.131 94 M CA 0.090 55.548 55.300 0.263 0.000 1.032 94 M CB 0.518 33.198 32.600 0.134 0.000 1.513 94 M HN 0.101 nan 8.290 nan 0.000 0.488 95 Q N 0.721 120.664 119.800 0.239 0.000 2.453 95 Q HA -0.129 4.211 4.340 -0.000 0.000 0.330 95 Q C -0.815 175.310 176.000 0.208 0.000 1.417 95 Q CA 0.401 56.313 55.803 0.182 0.000 0.902 95 Q CB -2.078 26.745 28.738 0.141 0.000 1.154 95 Q HN 0.293 nan 8.270 nan 0.000 0.395 96 V N 1.517 121.591 119.914 0.267 0.000 2.529 96 V HA -0.011 4.109 4.120 -0.000 0.000 0.292 96 V C 0.888 177.115 176.094 0.221 0.000 1.028 96 V CA 0.149 62.568 62.300 0.199 0.000 1.074 96 V CB 1.046 33.010 31.823 0.236 0.000 0.958 96 V HN 0.284 nan 8.190 nan 0.000 0.481 97 D N 4.863 125.379 120.400 0.194 0.000 2.325 97 D HA 0.085 4.725 4.640 -0.000 0.000 0.251 97 D C 1.279 177.699 176.300 0.201 0.000 1.196 97 D CA -0.383 53.729 54.000 0.187 0.000 0.866 97 D CB 1.151 42.020 40.800 0.114 0.000 1.101 97 D HN 0.705 nan 8.370 nan 0.000 0.476 98 K N 3.732 124.266 120.400 0.223 0.000 2.281 98 K HA -0.164 4.156 4.320 -0.000 0.000 0.203 98 K C 1.210 177.866 176.600 0.094 0.000 1.046 98 K CA 0.900 57.300 56.287 0.189 0.000 0.938 98 K CB 0.098 32.753 32.500 0.258 0.000 0.737 98 K HN 0.279 nan 8.250 nan 0.000 0.458 99 R N 0.462 121.001 120.500 0.066 0.000 2.189 99 R HA 0.052 4.392 4.340 -0.000 0.000 0.218 99 R C 1.647 177.920 176.300 -0.045 0.000 1.074 99 R CA 1.300 57.405 56.100 0.008 0.000 0.991 99 R CB 0.098 30.399 30.300 0.002 0.000 0.883 99 R HN 0.204 nan 8.270 nan 0.000 0.457 100 S N -1.013 114.640 115.700 -0.078 0.000 2.514 100 S HA 0.161 4.631 4.470 -0.000 0.000 0.223 100 S C 0.037 174.301 174.600 -0.559 0.000 1.046 100 S CA -0.054 57.966 58.200 -0.299 0.000 0.914 100 S CB 0.426 63.405 63.200 -0.370 0.000 0.807 100 S HN 0.273 nan 8.310 nan 0.000 0.497 101 H N 0.858 119.937 119.070 0.014 0.000 2.865 101 H HA 0.336 4.892 4.556 -0.000 0.000 0.362 101 H C -0.888 174.454 175.328 0.024 0.000 1.114 101 H CA -0.649 55.405 56.048 0.010 0.000 1.208 101 H CB 1.295 31.064 29.762 0.010 0.000 1.727 101 H HN -0.034 nan 8.280 nan 0.000 0.534 102 K N 3.386 123.855 120.400 0.114 0.000 2.339 102 K HA 0.205 4.525 4.320 -0.000 0.000 0.286 102 K C -2.566 174.072 176.600 0.065 0.000 1.050 102 K CA -1.494 54.833 56.287 0.067 0.000 0.956 102 K CB 0.480 33.000 32.500 0.034 0.000 0.990 102 K HN 0.293 nan 8.250 nan 0.000 0.475 103 P HA 0.117 nan 4.420 nan 0.000 0.276 103 P C -1.104 176.157 177.300 -0.066 0.000 1.230 103 P CA -0.104 62.978 63.100 -0.030 0.000 0.776 103 P CB 0.811 32.352 31.700 -0.265 0.000 0.888 104 Q N 1.400 121.228 119.800 0.047 0.000 2.301 104 Q HA 0.609 4.949 4.340 -0.000 0.000 0.267 104 Q C 0.524 176.612 176.000 0.147 0.000 1.035 104 Q CA -0.695 55.140 55.803 0.053 0.000 0.856 104 Q CB 1.772 30.545 28.738 0.057 0.000 1.337 104 Q HN 0.705 nan 8.270 nan 0.000 0.450 105 G N 0.920 109.788 108.800 0.112 0.000 2.750 105 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.228 105 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.228 105 G C -0.132 174.917 174.900 0.248 0.000 1.367 105 G CA -0.385 44.804 45.100 0.149 0.000 0.871 105 G HN 0.802 nan 8.290 nan 0.000 0.560 106 T N -1.138 113.525 114.554 0.181 0.000 2.868 106 T HA 0.397 4.747 4.350 -0.000 0.000 0.292 106 T C 1.608 176.340 174.700 0.054 0.000 1.028 106 T CA 0.710 62.915 62.100 0.174 0.000 1.059 106 T CB 0.979 69.855 68.868 0.012 0.000 0.991 106 T HN 1.594 nan 8.240 nan 0.000 0.531 107 W N 2.515 123.682 121.300 -0.222 0.000 2.525 107 W HA -0.033 4.628 4.660 0.001 0.000 0.259 107 W C 0.254 176.375 176.519 -0.663 0.000 1.253 107 W CA 0.888 57.736 57.345 -0.828 0.000 1.262 107 W CB -0.960 27.861 29.460 -1.065 0.000 1.122 107 W HN 0.768 nan 8.180 nan 0.000 0.607 108 N N 0.265 118.267 118.700 -1.163 0.000 2.377 108 N HA 0.253 4.993 4.740 -0.000 0.000 0.259 108 N C 0.074 175.223 175.510 -0.602 0.000 1.332 108 N CA 0.165 52.527 53.050 -1.147 0.000 0.877 108 N CB -0.114 37.253 38.487 -1.867 0.000 1.299 108 N HN 0.017 nan 8.380 nan 0.000 0.501 109 G N -0.241 108.362 108.800 -0.328 0.000 2.820 109 G HA2 0.269 4.229 3.960 -0.000 0.000 0.291 109 G HA3 0.269 4.229 3.960 -0.000 0.000 0.291 109 G C 0.207 175.076 174.900 -0.052 0.000 1.323 109 G CA -0.554 44.459 45.100 -0.145 0.000 1.055 109 G HN 0.138 nan 8.290 nan 0.000 0.520 110 E N -1.114 119.069 120.200 -0.029 0.000 2.110 110 E HA -0.147 4.202 4.350 -0.000 0.000 0.193 110 E C 2.387 178.984 176.600 -0.006 0.000 0.988 110 E CA 1.102 57.493 56.400 -0.016 0.000 0.804 110 E CB 0.003 29.697 29.700 -0.010 0.000 0.745 110 E HN 0.204 nan 8.360 nan 0.000 0.458 111 V N 0.486 120.411 119.914 0.019 0.000 2.343 111 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 111 V C 2.309 178.433 176.094 0.049 0.000 1.051 111 V CA 2.301 64.621 62.300 0.034 0.000 1.036 111 V CB -0.712 31.140 31.823 0.049 0.000 0.654 111 V HN 0.464 nan 8.190 nan 0.000 0.451 112 H N 0.271 119.341 119.070 0.001 0.000 2.326 112 H HA -0.115 4.441 4.556 0.000 0.000 0.301 112 H C 2.040 177.358 175.328 -0.018 0.000 1.081 112 H CA 2.194 58.253 56.048 0.018 0.000 1.334 112 H CB -0.304 29.451 29.762 -0.011 0.000 1.385 112 H HN 0.373 nan 8.280 nan 0.000 0.504 113 I N 0.072 120.487 120.570 -0.258 0.000 2.264 113 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 113 I C 2.234 178.224 176.117 -0.212 0.000 1.111 113 I CA 1.677 62.808 61.300 -0.281 0.000 1.382 113 I CB -0.472 37.457 38.000 -0.118 0.000 1.060 113 I HN 0.362 nan 8.210 nan 0.000 0.418 114 T N -0.132 114.345 114.554 -0.128 0.000 2.708 114 T HA -0.280 4.070 4.350 -0.000 0.000 0.266 114 T C 1.854 176.493 174.700 -0.101 0.000 1.037 114 T CA 1.589 63.637 62.100 -0.086 0.000 1.146 114 T CB -0.283 68.558 68.868 -0.045 0.000 0.865 114 T HN 0.431 nan 8.240 nan 0.000 0.435 115 Q N 0.409 120.137 119.800 -0.120 0.000 2.050 115 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 115 Q C 2.601 178.518 176.000 -0.140 0.000 0.980 115 Q CA 1.783 57.520 55.803 -0.110 0.000 0.840 115 Q CB -0.588 28.112 28.738 -0.064 0.000 0.898 115 Q HN 0.567 nan 8.270 nan 0.000 0.424 116 G N -0.519 108.154 108.800 -0.212 0.000 2.418 116 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 116 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 116 G C 1.346 176.245 174.900 -0.000 0.000 1.158 116 G CA 1.304 46.352 45.100 -0.087 0.000 0.771 116 G HN 0.394 nan 8.290 nan 0.000 0.545 117 T N 0.781 115.286 114.554 -0.082 0.000 2.867 117 T HA -0.071 4.278 4.350 -0.000 0.000 0.268 117 T C 2.609 177.277 174.700 -0.054 0.000 1.057 117 T CA 1.630 63.690 62.100 -0.068 0.000 1.136 117 T CB -0.340 68.484 68.868 -0.074 0.000 0.874 117 T HN 0.279 nan 8.240 nan 0.000 0.466 118 T N 2.070 116.586 114.554 -0.063 0.000 2.821 118 T HA 0.073 4.423 4.350 -0.000 0.000 0.267 118 T C 1.955 176.602 174.700 -0.089 0.000 1.046 118 T CA 0.775 62.831 62.100 -0.073 0.000 1.139 118 T CB -0.335 68.490 68.868 -0.070 0.000 0.871 118 T HN 0.330 nan 8.240 nan 0.000 0.454 119 I N 0.736 121.256 120.570 -0.083 0.000 2.226 119 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 119 I C 2.279 178.425 176.117 0.050 0.000 1.100 119 I CA 0.788 62.009 61.300 -0.130 0.000 1.374 119 I CB -0.334 37.529 38.000 -0.229 0.000 1.057 119 I HN 0.169 nan 8.210 nan 0.000 0.413 120 L N 1.038 122.397 121.223 0.227 0.000 2.017 120 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 120 L C 2.339 179.263 176.870 0.090 0.000 1.073 120 L CA 1.907 56.921 54.840 0.290 0.000 0.745 120 L CB -0.429 41.665 42.059 0.059 0.000 0.894 120 L HN 0.113 nan 8.230 nan 0.000 0.432 121 I N -0.004 120.513 120.570 -0.087 0.000 2.208 121 I HA -0.352 3.817 4.170 -0.000 0.000 0.245 121 I C 2.057 178.087 176.117 -0.145 0.000 1.097 121 I CA 1.945 63.088 61.300 -0.262 0.000 1.363 121 I CB -0.590 37.221 38.000 -0.314 0.000 1.051 121 I HN 0.443 nan 8.210 nan 0.000 0.413 122 N N 0.281 118.908 118.700 -0.122 0.000 2.166 122 N HA -0.187 4.553 4.740 -0.000 0.000 0.186 122 N C 1.738 177.193 175.510 -0.092 0.000 1.019 122 N CA 1.088 54.051 53.050 -0.146 0.000 0.856 122 N CB -0.152 38.186 38.487 -0.248 0.000 0.993 122 N HN 0.142 nan 8.380 nan 0.000 0.426 123 F N 1.157 121.117 119.950 0.017 0.000 2.146 123 F HA 0.006 4.533 4.527 -0.000 0.000 0.298 123 F C 2.007 177.835 175.800 0.047 0.000 1.096 123 F CA 0.561 58.589 58.000 0.046 0.000 1.275 123 F CB -0.491 38.561 39.000 0.087 0.000 1.008 123 F HN -0.013 nan 8.300 nan 0.000 0.480 124 I N 0.025 120.712 120.570 0.196 0.000 2.163 124 I HA -0.359 3.811 4.170 -0.000 0.000 0.243 124 I C 2.244 178.445 176.117 0.139 0.000 1.085 124 I CA 1.588 62.965 61.300 0.128 0.000 1.347 124 I CB -0.510 37.480 38.000 -0.016 0.000 1.044 124 I HN 0.047 nan 8.210 nan 0.000 0.408 125 K N 0.100 120.555 120.400 0.092 0.000 2.097 125 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 125 K C 2.097 178.747 176.600 0.083 0.000 1.049 125 K CA 1.842 58.191 56.287 0.104 0.000 0.933 125 K CB -0.347 32.198 32.500 0.075 0.000 0.717 125 K HN 0.300 nan 8.250 nan 0.000 0.442 126 T N 1.563 116.170 114.554 0.089 0.000 2.746 126 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 126 T C 1.719 176.454 174.700 0.058 0.000 1.039 126 T CA 0.982 63.125 62.100 0.072 0.000 1.142 126 T CB -0.083 68.862 68.868 0.128 0.000 0.866 126 T HN 0.049 nan 8.240 nan 0.000 0.444 127 I N 1.714 122.358 120.570 0.123 0.000 2.286 127 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 127 I C 2.489 178.650 176.117 0.072 0.000 1.115 127 I CA 1.315 62.693 61.300 0.131 0.000 1.392 127 I CB -1.322 36.819 38.000 0.236 0.000 1.065 127 I HN 0.408 nan 8.210 nan 0.000 0.418 128 Q N 0.662 120.521 119.800 0.099 0.000 2.135 128 Q HA -0.222 4.118 4.340 -0.000 0.000 0.204 128 Q C 2.133 178.135 176.000 0.003 0.000 0.981 128 Q CA 1.547 57.401 55.803 0.084 0.000 0.856 128 Q CB -0.143 28.669 28.738 0.122 0.000 0.902 128 Q HN 0.532 nan 8.270 nan 0.000 0.425 129 K N 0.550 120.934 120.400 -0.027 0.000 2.167 129 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 129 K C 1.975 178.469 176.600 -0.177 0.000 1.052 129 K CA 0.767 57.010 56.287 -0.074 0.000 0.956 129 K CB 0.029 32.498 32.500 -0.051 0.000 0.735 129 K HN 0.017 nan 8.250 nan 0.000 0.451 130 K N 0.274 120.513 120.400 -0.269 0.000 2.103 130 K HA -0.032 4.288 4.320 -0.000 0.000 0.204 130 K C -0.292 175.762 176.600 -0.909 0.000 1.052 130 K CA 0.936 56.881 56.287 -0.569 0.000 0.945 130 K CB 0.276 32.417 32.500 -0.598 0.000 0.722 130 K HN -0.047 nan 8.250 nan 0.000 0.443 131 F N 0.972 120.677 119.950 -0.408 0.000 2.550 131 F HA 0.313 4.840 4.527 -0.000 0.000 0.348 131 F C -2.102 173.461 175.800 -0.394 0.000 1.219 131 F CA -2.409 55.203 58.000 -0.646 0.000 1.203 131 F CB 1.824 39.837 39.000 -1.645 0.000 1.436 131 F HN 0.001 nan 8.300 nan 0.000 0.541 132 P HA -0.048 nan 4.420 nan 0.000 0.241 132 P C 1.226 178.572 177.300 0.077 0.000 1.191 132 P CA 0.794 63.901 63.100 0.012 0.000 0.771 132 P CB 0.232 31.926 31.700 -0.009 0.000 0.929 133 S N -3.246 112.522 115.700 0.113 0.000 2.575 133 S HA 0.079 4.549 4.470 -0.000 0.000 0.215 133 S C 0.333 175.122 174.600 0.315 0.000 0.966 133 S CA -0.677 57.630 58.200 0.178 0.000 0.911 133 S CB -0.592 62.713 63.200 0.175 0.000 0.780 133 S HN -0.083 nan 8.310 nan 0.000 0.514 134 W N 3.222 124.568 121.300 0.076 0.000 2.253 134 W HA 0.524 5.184 4.660 -0.000 0.000 0.348 134 W C 1.031 177.551 176.519 0.002 0.000 1.229 134 W CA -1.302 56.048 57.345 0.008 0.000 1.335 134 W CB 0.276 29.752 29.460 0.027 0.000 1.165 134 W HN 0.159 nan 8.180 nan 0.000 0.631 135 T N -1.334 113.324 114.554 0.173 0.000 2.882 135 T HA 0.186 4.536 4.350 -0.000 0.000 0.287 135 T C 1.101 175.889 174.700 0.147 0.000 1.014 135 T CA -0.462 61.695 62.100 0.095 0.000 1.049 135 T CB 1.266 70.131 68.868 -0.006 0.000 1.001 135 T HN 0.436 nan 8.240 nan 0.000 0.525 136 K N 0.412 120.884 120.400 0.120 0.000 2.103 136 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 136 K C 1.671 178.365 176.600 0.157 0.000 1.048 136 K CA 1.944 58.318 56.287 0.143 0.000 0.930 136 K CB -0.202 32.358 32.500 0.100 0.000 0.716 136 K HN 0.653 nan 8.250 nan 0.000 0.444 137 D N 0.116 120.580 120.400 0.106 0.000 2.144 137 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 137 D C 1.851 178.229 176.300 0.131 0.000 0.978 137 D CA 1.035 55.096 54.000 0.102 0.000 0.833 137 D CB -0.029 40.802 40.800 0.053 0.000 0.961 137 D HN 0.395 nan 8.370 nan 0.000 0.470 138 Q N 0.385 120.238 119.800 0.088 0.000 2.119 138 Q HA -0.134 4.206 4.340 -0.000 0.000 0.201 138 Q C 2.210 178.457 176.000 0.412 0.000 0.972 138 Q CA 0.953 56.817 55.803 0.101 0.000 0.847 138 Q CB -0.032 28.493 28.738 -0.356 0.000 0.903 138 Q HN 0.391 nan 8.270 nan 0.000 0.433 139 Q N 0.202 120.279 119.800 0.461 0.000 2.124 139 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 139 Q C 2.091 178.305 176.000 0.357 0.000 0.977 139 Q CA 0.949 57.049 55.803 0.497 0.000 0.850 139 Q CB -0.129 28.833 28.738 0.373 0.000 0.901 139 Q HN 0.242 nan 8.270 nan 0.000 0.429 140 L N 1.293 122.684 121.223 0.279 0.000 2.017 140 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 140 L C 2.164 179.150 176.870 0.193 0.000 1.073 140 L CA 1.905 56.874 54.840 0.215 0.000 0.745 140 L CB -0.405 41.765 42.059 0.184 0.000 0.894 140 L HN 0.022 nan 8.230 nan 0.000 0.432 141 K N -0.782 119.740 120.400 0.204 0.000 2.009 141 K HA -0.165 4.155 4.320 -0.000 0.000 0.210 141 K C 2.001 178.700 176.600 0.166 0.000 1.049 141 K CA 1.538 57.918 56.287 0.154 0.000 0.929 141 K CB -0.735 31.847 32.500 0.137 0.000 0.714 141 K HN 0.532 nan 8.250 nan 0.000 0.440 142 G N 0.006 108.974 108.800 0.281 0.000 2.440 142 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 142 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 142 G C 1.535 176.568 174.900 0.221 0.000 1.154 142 G CA 1.073 46.364 45.100 0.320 0.000 0.767 142 G HN 0.505 nan 8.290 nan 0.000 0.552 143 G N 0.997 109.933 108.800 0.226 0.000 2.440 143 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 143 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 143 G C 1.772 176.764 174.900 0.153 0.000 1.154 143 G CA 0.859 46.076 45.100 0.194 0.000 0.767 143 G HN 0.460 nan 8.290 nan 0.000 0.552 144 I N 0.522 121.179 120.570 0.147 0.000 2.315 144 I HA -0.128 4.042 4.170 -0.000 0.000 0.248 144 I C 2.943 179.193 176.117 0.222 0.000 1.117 144 I CA 1.066 62.465 61.300 0.166 0.000 1.404 144 I CB -0.150 37.919 38.000 0.115 0.000 1.071 144 I HN 0.208 nan 8.210 nan 0.000 0.419 145 S N 0.436 116.225 115.700 0.148 0.000 2.383 145 S HA -0.101 4.369 4.470 -0.000 0.000 0.227 145 S C 2.182 176.731 174.600 -0.085 0.000 1.026 145 S CA 1.291 59.551 58.200 0.101 0.000 0.981 145 S CB -0.128 63.111 63.200 0.065 0.000 0.818 145 S HN 0.484 nan 8.310 nan 0.000 0.472 146 A N -0.266 122.458 122.820 -0.159 0.000 2.015 146 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 146 A C 1.863 178.864 177.584 -0.972 0.000 1.163 146 A CA 1.315 53.047 52.037 -0.509 0.000 0.646 146 A CB -0.968 17.728 19.000 -0.506 0.000 0.806 146 A HN 0.718 nan 8.150 nan 0.000 0.448 147 Y N 1.184 121.056 120.300 -0.714 0.000 2.193 147 Y HA -0.262 4.287 4.550 -0.001 0.000 0.285 147 Y C 2.320 177.946 175.900 -0.457 0.000 1.166 147 Y CA 2.210 60.029 58.100 -0.468 0.000 1.181 147 Y CB -0.118 38.311 38.460 -0.051 0.000 0.976 147 Y HN 0.511 nan 8.280 nan 0.000 0.520 148 N N -0.500 117.885 118.700 -0.525 0.000 2.278 148 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 148 N C 1.346 176.603 175.510 -0.421 0.000 1.023 148 N CA 1.123 53.775 53.050 -0.664 0.000 0.862 148 N CB -0.022 37.792 38.487 -1.121 0.000 1.003 148 N HN 0.343 nan 8.380 nan 0.000 0.431 149 A N 0.085 122.689 122.820 -0.360 0.000 2.431 149 A HA 0.497 4.817 4.320 -0.000 0.000 0.239 149 A C 0.618 178.080 177.584 -0.203 0.000 1.230 149 A CA 0.506 52.404 52.037 -0.231 0.000 0.928 149 A CB 0.015 18.919 19.000 -0.159 0.000 1.006 149 A HN 0.481 nan 8.150 nan 0.000 0.520 150 G N -1.850 106.754 108.800 -0.327 0.000 2.733 150 G HA2 0.233 4.193 3.960 -0.000 0.000 0.686 150 G HA3 0.233 4.193 3.960 -0.000 0.000 0.686 150 G C 0.787 175.593 174.900 -0.157 0.000 1.373 150 G CA -0.312 44.657 45.100 -0.218 0.000 0.838 150 G HN 1.389 nan 8.290 nan 0.000 0.588 151 A N 0.247 123.068 122.820 0.002 0.000 2.067 151 A HA 0.317 4.637 4.320 -0.000 0.000 0.219 151 A C 2.766 180.389 177.584 0.066 0.000 1.158 151 A CA 2.342 54.422 52.037 0.073 0.000 0.661 151 A CB -0.622 18.490 19.000 0.187 0.000 0.801 151 A HN 2.370 nan 8.150 nan 0.000 0.452 152 G N -0.186 108.643 108.800 0.048 0.000 2.471 152 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 152 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 152 G C 1.321 176.248 174.900 0.045 0.000 1.125 152 G CA 1.080 46.204 45.100 0.040 0.000 0.775 152 G HN 0.605 nan 8.290 nan 0.000 0.548 153 N N -0.387 118.329 118.700 0.027 0.000 2.494 153 N HA -0.019 4.720 4.740 -0.000 0.000 0.182 153 N C 0.339 175.889 175.510 0.068 0.000 1.076 153 N CA 0.050 53.115 53.050 0.026 0.000 0.908 153 N CB 0.177 38.654 38.487 -0.018 0.000 0.967 153 N HN 0.034 nan 8.380 nan 0.000 0.449 154 V N 1.752 121.735 119.914 0.115 0.000 2.320 154 V HA 0.282 4.402 4.120 -0.000 0.000 0.265 154 V C 0.773 177.066 176.094 0.332 0.000 1.048 154 V CA -0.205 62.218 62.300 0.205 0.000 0.865 154 V CB 0.892 32.863 31.823 0.248 0.000 1.043 154 V HN 0.207 nan 8.190 nan 0.000 0.474 155 R N 2.281 122.951 120.500 0.283 0.000 2.404 155 R HA 0.285 4.624 4.340 -0.000 0.000 0.237 155 R C 0.495 177.024 176.300 0.380 0.000 0.907 155 R CA 0.361 56.678 56.100 0.361 0.000 1.063 155 R CB 0.932 31.351 30.300 0.198 0.000 1.134 155 R HN 0.739 nan 8.270 nan 0.000 0.529 156 S N -2.202 113.633 115.700 0.227 0.000 2.611 156 S HA 0.127 4.597 4.470 -0.000 0.000 0.268 156 S C -0.304 174.360 174.600 0.107 0.000 1.156 156 S CA -0.925 57.378 58.200 0.171 0.000 0.817 156 S CB 0.806 64.082 63.200 0.126 0.000 1.122 156 S HN 0.088 nan 8.310 nan 0.000 0.466 157 Y N 1.463 121.666 120.300 -0.162 0.000 2.206 157 Y HA 0.257 4.807 4.550 0.000 0.000 0.292 157 Y C 2.586 178.327 175.900 -0.266 0.000 1.123 157 Y CA 2.303 60.087 58.100 -0.527 0.000 1.142 157 Y CB -0.833 37.018 38.460 -1.015 0.000 1.006 157 Y HN 0.910 nan 8.280 nan 0.000 0.518 158 A N 0.313 123.028 122.820 -0.174 0.000 1.933 158 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 158 A C 1.991 179.481 177.584 -0.156 0.000 1.175 158 A CA 1.718 53.661 52.037 -0.157 0.000 0.628 158 A CB -0.391 18.587 19.000 -0.036 0.000 0.814 158 A HN 0.503 nan 8.150 nan 0.000 0.444 159 R N -0.688 119.754 120.500 -0.097 0.000 2.546 159 R HA 0.228 4.568 4.340 -0.000 0.000 0.320 159 R C 1.792 178.062 176.300 -0.051 0.000 1.021 159 R CA 0.407 56.471 56.100 -0.060 0.000 1.088 159 R CB -0.143 30.150 30.300 -0.012 0.000 1.278 159 R HN 0.812 nan 8.270 nan 0.000 0.557 160 M N -0.707 118.839 119.600 -0.089 0.000 2.143 160 M HA -0.161 4.318 4.480 -0.000 0.000 0.258 160 M C 0.430 176.715 176.300 -0.024 0.000 1.071 160 M CA 1.851 57.127 55.300 -0.040 0.000 1.088 160 M CB -0.143 32.421 32.600 -0.059 0.000 1.360 160 M HN -0.167 nan 8.290 nan 0.000 0.404 161 D N 1.166 121.539 120.400 -0.044 0.000 2.355 161 D HA 0.265 4.904 4.640 -0.000 0.000 0.218 161 D C 0.470 176.773 176.300 0.006 0.000 1.004 161 D CA 0.414 54.411 54.000 -0.005 0.000 0.880 161 D CB -0.143 40.658 40.800 0.000 0.000 0.911 161 D HN 0.436 nan 8.370 nan 0.000 0.528 162 I N -0.019 120.549 120.570 -0.003 0.000 2.517 162 I HA 0.178 4.348 4.170 -0.000 0.000 0.285 162 I C 1.641 177.762 176.117 0.007 0.000 1.106 162 I CA 0.490 61.794 61.300 0.006 0.000 1.402 162 I CB 0.880 38.883 38.000 0.005 0.000 1.399 162 I HN 0.133 nan 8.210 nan 0.000 0.535 163 G N 3.505 112.310 108.800 0.009 0.000 2.259 163 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 163 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 163 G C 0.377 175.266 174.900 -0.017 0.000 1.001 163 G CA 0.049 45.148 45.100 -0.002 0.000 0.627 163 G HN 0.700 nan 8.290 nan 0.000 0.501 164 T N -0.314 114.234 114.554 -0.010 0.000 2.788 164 T HA 0.533 4.883 4.350 -0.000 0.000 0.280 164 T C 0.621 175.311 174.700 -0.017 0.000 0.984 164 T CA 0.586 62.667 62.100 -0.031 0.000 0.972 164 T CB 0.968 69.850 68.868 0.023 0.000 1.039 164 T HN 0.478 nan 8.240 nan 0.000 0.530 165 T N 1.857 116.374 114.554 -0.061 0.000 2.871 165 T HA 0.096 4.446 4.350 -0.000 0.000 0.296 165 T C 0.548 175.197 174.700 -0.085 0.000 0.998 165 T CA 0.770 62.786 62.100 -0.140 0.000 1.162 165 T CB -0.799 67.925 68.868 -0.241 0.000 0.947 165 T HN 0.947 nan 8.240 nan 0.000 0.536 166 H N 0.978 120.074 119.070 0.044 0.000 3.395 166 H HA -0.183 4.373 4.556 -0.000 0.000 0.222 166 H C 0.269 175.612 175.328 0.025 0.000 1.099 166 H CA 0.364 56.430 56.048 0.031 0.000 1.182 166 H CB -1.230 28.549 29.762 0.028 0.000 1.188 166 H HN 0.818 nan 8.280 nan 0.000 0.317 167 D N 0.250 120.726 120.400 0.127 0.000 2.837 167 D HA -0.160 4.480 4.640 -0.000 0.000 0.230 167 D C 0.296 176.638 176.300 0.071 0.000 1.152 167 D CA 1.828 55.873 54.000 0.076 0.000 0.736 167 D CB -1.030 39.802 40.800 0.053 0.000 1.084 167 D HN 0.912 nan 8.370 nan 0.000 0.429 168 D N -2.551 117.910 120.400 0.101 0.000 2.640 168 D HA -0.045 4.595 4.640 -0.000 0.000 0.282 168 D C 1.079 177.416 176.300 0.062 0.000 1.558 168 D CA -0.491 53.548 54.000 0.065 0.000 0.820 168 D CB -0.838 39.996 40.800 0.058 0.000 1.243 168 D HN 0.217 nan 8.370 nan 0.000 0.456 169 Y N 2.261 122.555 120.300 -0.010 0.000 1.967 169 Y HA -0.312 4.237 4.550 -0.001 0.000 0.260 169 Y C 2.560 178.451 175.900 -0.015 0.000 1.181 169 Y CA 3.510 61.601 58.100 -0.015 0.000 1.097 169 Y CB -0.469 37.979 38.460 -0.021 0.000 0.934 169 Y HN 0.133 nan 8.280 nan 0.000 0.492 170 A N -0.044 122.824 122.820 0.080 0.000 1.930 170 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 170 A C 2.108 179.655 177.584 -0.062 0.000 1.175 170 A CA 1.625 53.663 52.037 0.000 0.000 0.627 170 A CB -0.785 18.248 19.000 0.054 0.000 0.815 170 A HN 0.654 nan 8.150 nan 0.000 0.443 171 N N 0.215 118.883 118.700 -0.053 0.000 2.069 171 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 171 N C 1.537 177.007 175.510 -0.066 0.000 1.031 171 N CA 1.812 54.829 53.050 -0.055 0.000 0.852 171 N CB -0.369 38.090 38.487 -0.047 0.000 1.018 171 N HN 0.591 nan 8.380 nan 0.000 0.423 172 D N 0.742 121.088 120.400 -0.090 0.000 2.084 172 D HA -0.080 4.560 4.640 -0.000 0.000 0.194 172 D C 2.009 178.225 176.300 -0.139 0.000 0.990 172 D CA 0.675 54.610 54.000 -0.108 0.000 0.826 172 D CB -0.146 40.589 40.800 -0.109 0.000 0.971 172 D HN -0.071 nan 8.370 nan 0.000 0.453 173 V N 0.014 119.792 119.914 -0.226 0.000 2.332 173 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 173 V C 2.710 178.750 176.094 -0.090 0.000 1.055 173 V CA 1.380 63.556 62.300 -0.207 0.000 1.038 173 V CB -0.420 31.201 31.823 -0.337 0.000 0.651 173 V HN 0.149 nan 8.190 nan 0.000 0.450 174 V N 0.086 119.960 119.914 -0.066 0.000 2.343 174 V HA -0.259 3.860 4.120 -0.000 0.000 0.247 174 V C 2.656 178.749 176.094 -0.002 0.000 1.051 174 V CA 2.037 64.328 62.300 -0.015 0.000 1.036 174 V CB -0.973 30.848 31.823 -0.005 0.000 0.654 174 V HN 0.577 nan 8.190 nan 0.000 0.451 175 A N -0.155 122.654 122.820 -0.019 0.000 1.898 175 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 175 A C 2.353 179.930 177.584 -0.012 0.000 1.181 175 A CA 1.650 53.681 52.037 -0.009 0.000 0.620 175 A CB -0.455 18.533 19.000 -0.020 0.000 0.819 175 A HN 0.515 nan 8.150 nan 0.000 0.442 176 R N -0.488 119.990 120.500 -0.037 0.000 2.081 176 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 176 R C 2.444 178.756 176.300 0.020 0.000 1.131 176 R CA 1.182 57.246 56.100 -0.060 0.000 0.960 176 R CB -0.457 29.834 30.300 -0.015 0.000 0.856 176 R HN 0.505 nan 8.270 nan 0.000 0.436 177 A N 1.232 124.103 122.820 0.086 0.000 1.930 177 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 177 A C 2.042 179.699 177.584 0.122 0.000 1.175 177 A CA 1.145 53.272 52.037 0.151 0.000 0.627 177 A CB -0.324 18.731 19.000 0.092 0.000 0.815 177 A HN 0.329 nan 8.150 nan 0.000 0.443 178 Q N -1.919 117.927 119.800 0.077 0.000 2.084 178 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 178 Q C 1.990 178.038 176.000 0.079 0.000 0.978 178 Q CA 1.863 57.709 55.803 0.072 0.000 0.844 178 Q CB -0.407 28.363 28.738 0.054 0.000 0.898 178 Q HN 0.854 nan 8.270 nan 0.000 0.426 179 Y N 0.152 120.403 120.300 -0.082 0.000 2.097 179 Y HA -0.331 4.219 4.550 0.000 0.000 0.282 179 Y C 1.763 177.620 175.900 -0.071 0.000 1.152 179 Y CA 1.703 59.724 58.100 -0.131 0.000 1.136 179 Y CB -0.341 37.907 38.460 -0.354 0.000 0.975 179 Y HN 0.073 nan 8.280 nan 0.000 0.498 180 Y N 0.555 120.939 120.300 0.140 0.000 2.165 180 Y HA -0.257 4.293 4.550 -0.001 0.000 0.286 180 Y C 2.595 178.576 175.900 0.135 0.000 1.155 180 Y CA 1.897 60.008 58.100 0.018 0.000 1.164 180 Y CB -0.857 37.447 38.460 -0.259 0.000 0.978 180 Y HN 0.104 nan 8.280 nan 0.000 0.513 181 K N 0.121 120.652 120.400 0.218 0.000 2.103 181 K HA -0.243 4.076 4.320 -0.000 0.000 0.207 181 K C 2.156 178.817 176.600 0.101 0.000 1.048 181 K CA 1.576 57.965 56.287 0.170 0.000 0.930 181 K CB -0.176 32.391 32.500 0.112 0.000 0.716 181 K HN 0.293 nan 8.250 nan 0.000 0.444 182 Q N -0.570 119.249 119.800 0.032 0.000 2.436 182 Q HA -0.113 4.227 4.340 -0.000 0.000 0.209 182 Q C 0.200 176.056 176.000 -0.240 0.000 0.965 182 Q CA 0.876 56.620 55.803 -0.097 0.000 0.910 182 Q CB 0.270 28.927 28.738 -0.135 0.000 0.980 182 Q HN 0.551 nan 8.270 nan 0.000 0.491 183 H N -1.714 117.316 119.070 -0.066 0.000 2.472 183 H HA 0.190 4.746 4.556 0.000 0.000 0.287 183 H C 0.626 176.038 175.328 0.140 0.000 1.112 183 H CA 0.410 56.470 56.048 0.020 0.000 1.021 183 H CB 0.959 30.738 29.762 0.027 0.000 1.635 183 H HN 0.383 nan 8.280 nan 0.000 0.559 184 G N 0.684 109.568 108.800 0.140 0.000 2.143 184 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.249 184 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.249 184 G C -0.280 174.621 174.900 0.002 0.000 0.981 184 G CA -0.010 45.114 45.100 0.040 0.000 0.665 184 G HN 0.341 nan 8.290 nan 0.000 0.528 185 Y N 0.000 120.356 120.300 0.094 0.000 2.660 185 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 185 Y CA 0.000 58.148 58.100 0.080 0.000 1.940 185 Y CB 0.000 38.530 38.460 0.116 0.000 1.050 185 Y HN 0.000 nan 8.280 nan 0.000 0.758