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 1nlj_1_B DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKNRG IDSEDAYPYV GQEEScMYNP DATA SEQUENCE TGKAAKCRGY REIPEGNEKA LKRAVARVGP VSVAIDASLT SFQFYSKGVY DATA SEQUENCE YDEScNSDNL NHAVLAVGYG IQKGNKHWII KNSWGENWGN KGYILMARNK DATA SEQUENCE NNAcGIANLA SFPKM 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.043 0.000 1.274 1 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 1 A CB 0.000 18.969 19.000 -0.052 0.000 0.831 2 P HA 0.526 nan 4.420 nan 0.000 0.281 2 P C -1.113 176.155 177.300 -0.054 0.000 1.249 2 P CA -0.393 62.673 63.100 -0.056 0.000 0.810 2 P CB 0.482 32.139 31.700 -0.071 0.000 1.008 3 D N 0.735 121.115 120.400 -0.032 0.000 3.032 3 D HA 0.131 4.769 4.640 -0.003 0.000 0.241 3 D C -0.060 176.265 176.300 0.041 0.000 1.196 3 D CA 0.301 54.307 54.000 0.011 0.000 0.927 3 D CB -0.267 40.536 40.800 0.005 0.000 1.129 3 D HN 0.416 nan 8.370 nan 0.000 0.458 4 S N -1.599 114.043 115.700 -0.095 0.000 2.615 4 S HA 0.652 5.120 4.470 -0.003 0.000 0.269 4 S C -1.002 173.263 174.600 -0.557 0.000 1.161 4 S CA -0.878 57.116 58.200 -0.344 0.000 0.817 4 S CB 2.841 65.897 63.200 -0.240 0.000 1.131 4 S HN -0.013 nan 8.310 nan 0.000 0.467 5 V N 0.429 119.832 119.914 -0.851 0.000 3.087 5 V HA 0.786 4.904 4.120 -0.003 0.000 0.306 5 V C -2.257 173.506 176.094 -0.552 0.000 1.187 5 V CA -0.378 61.499 62.300 -0.705 0.000 0.999 5 V CB 2.201 33.533 31.823 -0.818 0.000 1.049 5 V HN 1.154 nan 8.190 nan 0.000 0.431 6 D N 3.397 123.502 120.400 -0.492 0.000 2.365 6 D HA 0.264 4.902 4.640 -0.003 0.000 0.235 6 D C -0.435 175.667 176.300 -0.331 0.000 1.368 6 D CA -0.187 53.633 54.000 -0.301 0.000 1.001 6 D CB 1.129 41.813 40.800 -0.192 0.000 1.364 6 D HN 0.523 nan 8.370 nan 0.000 0.577 7 Y N 1.887 122.114 120.300 -0.122 0.000 2.680 7 Y HA 0.053 4.600 4.550 -0.004 0.000 0.303 7 Y C 2.262 178.111 175.900 -0.085 0.000 1.166 7 Y CA 0.632 58.620 58.100 -0.186 0.000 1.344 7 Y CB 0.101 38.498 38.460 -0.106 0.000 1.002 7 Y HN 0.267 nan 8.280 nan 0.000 0.537 8 R N 0.131 120.668 120.500 0.060 0.000 2.115 8 R HA -0.108 4.231 4.340 -0.003 0.000 0.230 8 R C 1.707 178.012 176.300 0.008 0.000 1.111 8 R CA 1.141 57.272 56.100 0.052 0.000 0.976 8 R CB -0.133 30.145 30.300 -0.037 0.000 0.870 8 R HN 0.289 nan 8.270 nan 0.000 0.445 9 K N 0.301 120.667 120.400 -0.057 0.000 2.504 9 K HA -0.006 4.312 4.320 -0.003 0.000 0.195 9 K C 1.177 177.743 176.600 -0.056 0.000 1.036 9 K CA 0.623 56.870 56.287 -0.066 0.000 0.984 9 K CB 0.317 32.752 32.500 -0.109 0.000 0.788 9 K HN -0.017 nan 8.250 nan 0.000 0.488 10 K N -0.510 119.852 120.400 -0.063 0.000 2.358 10 K HA 0.104 4.423 4.320 -0.003 0.000 0.200 10 K C 0.745 177.443 176.600 0.163 0.000 1.030 10 K CA 0.544 56.803 56.287 -0.048 0.000 1.097 10 K CB 1.253 33.527 32.500 -0.375 0.000 0.862 10 K HN 0.270 nan 8.250 nan 0.000 0.534 11 G N 1.775 110.678 108.800 0.171 0.000 2.182 11 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.248 11 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.248 11 G C 0.334 175.443 174.900 0.348 0.000 1.042 11 G CA 0.122 45.352 45.100 0.216 0.000 0.775 11 G HN 0.217 nan 8.290 nan 0.000 0.501 12 Y N -0.655 119.708 120.300 0.107 0.000 2.448 12 Y HA 0.281 4.828 4.550 -0.004 0.000 0.289 12 Y C 1.955 177.904 175.900 0.082 0.000 1.114 12 Y CA 0.367 58.516 58.100 0.081 0.000 1.235 12 Y CB 0.231 38.739 38.460 0.079 0.000 1.045 12 Y HN 0.693 nan 8.280 nan 0.000 0.554 13 V N -0.111 119.969 119.914 0.277 0.000 2.394 13 V HA 0.548 4.666 4.120 -0.003 0.000 0.282 13 V C 0.367 176.567 176.094 0.176 0.000 1.031 13 V CA -0.772 61.659 62.300 0.219 0.000 0.881 13 V CB 0.641 32.629 31.823 0.274 0.000 0.982 13 V HN 0.241 nan 8.190 nan 0.000 0.451 14 T N 3.852 118.489 114.554 0.138 0.000 2.726 14 T HA 0.490 4.838 4.350 -0.003 0.000 0.294 14 T C -2.346 172.431 174.700 0.128 0.000 1.013 14 T CA -1.156 61.012 62.100 0.114 0.000 0.996 14 T CB 0.443 69.365 68.868 0.089 0.000 1.016 14 T HN 0.685 nan 8.240 nan 0.000 0.529 15 P HA 0.242 nan 4.420 nan 0.000 0.269 15 P C -0.212 177.135 177.300 0.077 0.000 1.209 15 P CA -0.576 62.590 63.100 0.110 0.000 0.776 15 P CB 0.247 32.001 31.700 0.089 0.000 0.876 16 V N 3.096 123.052 119.914 0.070 0.000 3.061 16 V HA -0.035 4.083 4.120 -0.003 0.000 0.306 16 V C 0.838 176.910 176.094 -0.037 0.000 1.118 16 V CA 0.816 63.102 62.300 -0.022 0.000 1.231 16 V CB -0.299 31.516 31.823 -0.014 0.000 0.956 16 V HN 0.546 nan 8.190 nan 0.000 0.499 17 K N 2.164 122.483 120.400 -0.135 0.000 2.433 17 K HA 0.461 4.779 4.320 -0.003 0.000 0.252 17 K C -0.865 175.540 176.600 -0.324 0.000 1.015 17 K CA -1.024 55.139 56.287 -0.208 0.000 0.860 17 K CB 1.772 34.118 32.500 -0.255 0.000 1.359 17 K HN 0.536 nan 8.250 nan 0.000 0.452 18 N N 1.558 120.073 118.700 -0.310 0.000 2.399 18 N HA 0.100 4.838 4.740 -0.003 0.000 0.280 18 N C 0.197 175.535 175.510 -0.286 0.000 1.008 18 N CA -0.032 52.883 53.050 -0.226 0.000 0.894 18 N CB 1.720 40.185 38.487 -0.036 0.000 1.273 18 N HN 0.551 nan 8.380 nan 0.000 0.486 19 Q N 1.924 121.548 119.800 -0.294 0.000 2.084 19 Q HA 0.052 4.390 4.340 -0.003 0.000 0.202 19 Q C 1.060 177.191 176.000 0.219 0.000 0.978 19 Q CA 1.227 56.996 55.803 -0.056 0.000 0.844 19 Q CB -0.091 28.677 28.738 0.049 0.000 0.898 19 Q HN 0.901 nan 8.270 nan 0.000 0.426 20 G N 0.547 109.394 108.800 0.078 0.000 2.499 20 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.232 20 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.232 20 G C -0.670 174.238 174.900 0.014 0.000 1.251 20 G CA -0.297 44.838 45.100 0.058 0.000 0.917 20 G HN 0.180 nan 8.290 nan 0.000 0.580 21 Q N 0.049 119.853 119.800 0.007 0.000 2.823 21 Q HA 0.441 4.779 4.340 -0.003 0.000 0.370 21 Q C -0.026 175.985 176.000 0.018 0.000 1.110 21 Q CA 0.327 56.122 55.803 -0.014 0.000 0.990 21 Q CB 0.130 28.852 28.738 -0.027 0.000 1.383 21 Q HN 0.914 nan 8.270 nan 0.000 0.430 22 c N -0.887 117.753 118.600 0.066 0.000 2.608 22 c HA 0.661 5.229 4.570 -0.003 0.000 0.325 22 c C 0.878 175.045 174.090 0.128 0.000 1.147 22 c CA -0.560 55.832 56.329 0.104 0.000 1.359 22 c CB 1.190 43.796 42.510 0.160 0.000 1.912 22 c HN 0.702 nan 8.230 nan 0.000 0.466 23 G N 3.969 112.841 108.800 0.119 0.000 3.102 23 G HA2 0.312 4.270 3.960 -0.003 0.000 0.264 23 G HA3 0.312 4.270 3.960 -0.003 0.000 0.264 23 G C 0.790 175.813 174.900 0.204 0.000 0.788 23 G CA 0.469 45.660 45.100 0.151 0.000 2.029 23 G HN 1.285 nan 8.290 nan 0.000 0.608 24 S N -0.906 114.862 115.700 0.113 0.000 2.575 24 S HA -0.035 4.433 4.470 -0.003 0.000 0.237 24 S C 2.132 176.617 174.600 -0.192 0.000 0.975 24 S CA 0.196 58.271 58.200 -0.208 0.000 0.960 24 S CB -0.815 62.323 63.200 -0.103 0.000 0.822 24 S HN 0.739 nan 8.310 nan 0.000 0.472 25 C N 1.217 120.584 119.300 0.111 0.000 2.401 25 C HA -0.084 4.375 4.460 -0.003 0.000 0.276 25 C C 2.733 177.751 174.990 0.047 0.000 1.233 25 C CA 0.672 59.813 59.018 0.206 0.000 1.753 25 C CB -2.109 25.876 27.740 0.408 0.000 2.029 25 C HN 0.882 nan 8.230 nan 0.000 0.478 26 W N 2.709 124.011 121.300 0.003 0.000 2.338 26 W HA -0.067 4.591 4.660 -0.004 0.000 0.304 26 W C 2.265 178.689 176.519 -0.158 0.000 1.212 26 W CA 1.524 58.810 57.345 -0.098 0.000 1.264 26 W CB -1.596 27.784 29.460 -0.134 0.000 1.142 26 W HN 0.480 nan 8.180 nan 0.000 0.512 27 A N 0.862 123.032 122.820 -1.083 0.000 1.898 27 A HA -0.081 4.237 4.320 -0.003 0.000 0.216 27 A C 1.918 179.070 177.584 -0.720 0.000 1.181 27 A CA 1.547 52.885 52.037 -1.166 0.000 0.620 27 A CB -1.399 16.583 19.000 -1.696 0.000 0.819 27 A HN 0.262 nan 8.150 nan 0.000 0.442 28 F N -0.136 119.551 119.950 -0.439 0.000 2.206 28 F HA -0.107 4.418 4.527 -0.003 0.000 0.298 28 F C 2.966 178.655 175.800 -0.185 0.000 1.090 28 F CA 1.415 59.239 58.000 -0.294 0.000 1.323 28 F CB -0.272 38.564 39.000 -0.274 0.000 1.028 28 F HN 0.276 nan 8.300 nan 0.000 0.492 29 S N -0.487 115.208 115.700 -0.007 0.000 2.368 29 S HA -0.183 4.285 4.470 -0.003 0.000 0.225 29 S C 2.268 176.877 174.600 0.015 0.000 1.030 29 S CA 1.874 60.068 58.200 -0.009 0.000 0.999 29 S CB -0.470 62.711 63.200 -0.032 0.000 0.844 29 S HN 0.300 nan 8.310 nan 0.000 0.459 30 S N 0.743 116.403 115.700 -0.067 0.000 2.355 30 S HA -0.040 4.428 4.470 -0.003 0.000 0.222 30 S C 1.926 176.583 174.600 0.095 0.000 1.031 30 S CA 1.323 59.484 58.200 -0.065 0.000 0.993 30 S CB -0.583 62.457 63.200 -0.266 0.000 0.859 30 S HN 0.421 nan 8.310 nan 0.000 0.453 31 V N 1.934 121.824 119.914 -0.040 0.000 2.343 31 V HA -0.158 3.960 4.120 -0.003 0.000 0.247 31 V C 2.635 178.759 176.094 0.050 0.000 1.051 31 V CA 1.924 64.213 62.300 -0.019 0.000 1.036 31 V CB -1.569 30.176 31.823 -0.130 0.000 0.654 31 V HN 0.589 nan 8.190 nan 0.000 0.451 32 G N -0.281 108.554 108.800 0.059 0.000 2.491 32 G HA2 -0.273 3.685 3.960 -0.003 0.000 0.218 32 G HA3 -0.273 3.685 3.960 -0.003 0.000 0.218 32 G C 1.785 176.742 174.900 0.093 0.000 1.180 32 G CA 1.222 46.368 45.100 0.078 0.000 0.774 32 G HN 0.620 nan 8.290 nan 0.000 0.562 33 A N 0.445 123.350 122.820 0.141 0.000 1.877 33 A HA 0.096 4.414 4.320 -0.003 0.000 0.216 33 A C 2.477 180.107 177.584 0.077 0.000 1.186 33 A CA 1.367 53.487 52.037 0.139 0.000 0.620 33 A CB -0.470 18.688 19.000 0.263 0.000 0.822 33 A HN 0.356 nan 8.150 nan 0.000 0.443 34 L N -0.624 120.675 121.223 0.128 0.000 2.079 34 L HA -0.240 4.098 4.340 -0.003 0.000 0.210 34 L C 2.625 179.501 176.870 0.010 0.000 1.081 34 L CA 1.770 56.652 54.840 0.069 0.000 0.752 34 L CB -0.572 41.564 42.059 0.129 0.000 0.896 34 L HN 0.509 nan 8.230 nan 0.000 0.433 35 E N -0.320 119.890 120.200 0.018 0.000 2.106 35 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 35 E C 2.211 178.768 176.600 -0.072 0.000 0.984 35 E CA 0.989 57.384 56.400 -0.009 0.000 0.806 35 E CB -0.296 29.418 29.700 0.024 0.000 0.750 35 E HN 0.568 nan 8.360 nan 0.000 0.458 36 G N 1.148 109.904 108.800 -0.074 0.000 2.421 36 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.216 36 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.216 36 G C 1.565 176.252 174.900 -0.355 0.000 1.171 36 G CA 0.403 45.390 45.100 -0.188 0.000 0.775 36 G HN 0.070 nan 8.290 nan 0.000 0.543 37 Q N -0.252 119.422 119.800 -0.211 0.000 2.124 37 Q HA -0.013 4.325 4.340 -0.003 0.000 0.202 37 Q C 2.577 178.459 176.000 -0.198 0.000 0.977 37 Q CA 0.688 56.371 55.803 -0.200 0.000 0.850 37 Q CB -0.660 28.010 28.738 -0.113 0.000 0.901 37 Q HN 0.457 nan 8.270 nan 0.000 0.429 38 L N 1.375 122.509 121.223 -0.150 0.000 2.012 38 L HA -0.167 4.171 4.340 -0.003 0.000 0.210 38 L C 2.224 178.999 176.870 -0.158 0.000 1.073 38 L CA 1.865 56.637 54.840 -0.113 0.000 0.748 38 L CB -0.492 41.530 42.059 -0.062 0.000 0.891 38 L HN 0.016 nan 8.230 nan 0.000 0.431 39 K N 0.292 120.547 120.400 -0.243 0.000 2.026 39 K HA -0.246 4.072 4.320 -0.003 0.000 0.208 39 K C 2.263 178.650 176.600 -0.355 0.000 1.048 39 K CA 1.861 57.982 56.287 -0.276 0.000 0.929 39 K CB -0.274 32.026 32.500 -0.333 0.000 0.713 39 K HN 0.405 nan 8.250 nan 0.000 0.439 40 K N 0.393 120.431 120.400 -0.602 0.000 2.152 40 K HA -0.133 4.185 4.320 -0.003 0.000 0.206 40 K C 1.665 178.179 176.600 -0.144 0.000 1.048 40 K CA 1.299 57.347 56.287 -0.398 0.000 0.933 40 K CB 0.154 32.421 32.500 -0.389 0.000 0.721 40 K HN -0.028 nan 8.250 nan 0.000 0.447 41 K N -0.589 119.729 120.400 -0.136 0.000 2.211 41 K HA -0.005 4.313 4.320 -0.003 0.000 0.201 41 K C 1.950 178.523 176.600 -0.045 0.000 1.052 41 K CA 1.548 57.794 56.287 -0.068 0.000 0.973 41 K CB 0.210 32.673 32.500 -0.061 0.000 0.766 41 K HN 0.372 nan 8.250 nan 0.000 0.466 42 T N -3.721 110.801 114.554 -0.054 0.000 2.985 42 T HA 0.264 4.613 4.350 -0.003 0.000 0.254 42 T C 1.315 176.004 174.700 -0.019 0.000 1.021 42 T CA 0.573 62.656 62.100 -0.028 0.000 0.957 42 T CB 0.554 69.409 68.868 -0.023 0.000 1.047 42 T HN 0.256 nan 8.240 nan 0.000 0.511 43 G N 1.761 110.542 108.800 -0.031 0.000 2.148 43 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.254 43 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.254 43 G C -0.149 174.753 174.900 0.004 0.000 0.981 43 G CA 0.185 45.283 45.100 -0.002 0.000 0.670 43 G HN 0.656 nan 8.290 nan 0.000 0.528 44 K N -0.193 120.199 120.400 -0.013 0.000 2.413 44 K HA 0.552 4.870 4.320 -0.003 0.000 0.257 44 K C -0.657 175.941 176.600 -0.004 0.000 0.946 44 K CA -1.041 55.247 56.287 0.002 0.000 0.823 44 K CB 2.346 34.850 32.500 0.006 0.000 1.109 44 K HN 0.100 nan 8.250 nan 0.000 0.427 45 L N 4.832 126.066 121.223 0.018 0.000 2.313 45 L HA 0.367 4.705 4.340 -0.003 0.000 0.282 45 L C -1.214 175.675 176.870 0.031 0.000 1.092 45 L CA -0.243 54.613 54.840 0.027 0.000 0.831 45 L CB 0.384 42.479 42.059 0.060 0.000 1.159 45 L HN 0.537 nan 8.230 nan 0.000 0.442 46 L N 4.879 126.118 121.223 0.027 0.000 2.472 46 L HA 0.497 4.835 4.340 -0.003 0.000 0.260 46 L C -0.900 175.993 176.870 0.039 0.000 0.963 46 L CA -0.372 54.488 54.840 0.034 0.000 0.829 46 L CB 2.214 44.290 42.059 0.029 0.000 1.348 46 L HN 0.673 nan 8.230 nan 0.000 0.408 47 N N 4.125 122.854 118.700 0.048 0.000 2.442 47 N HA 0.494 5.232 4.740 -0.003 0.000 0.265 47 N C -0.912 174.623 175.510 0.042 0.000 1.138 47 N CA -0.362 52.718 53.050 0.050 0.000 0.956 47 N CB 0.711 39.235 38.487 0.063 0.000 1.067 47 N HN 0.444 nan 8.380 nan 0.000 0.474 48 L N 0.740 121.978 121.223 0.025 0.000 2.416 48 L HA 0.307 4.645 4.340 -0.003 0.000 0.262 48 L C 0.838 177.694 176.870 -0.024 0.000 1.093 48 L CA -0.734 54.116 54.840 0.016 0.000 0.801 48 L CB 1.279 43.347 42.059 0.016 0.000 1.191 48 L HN 0.435 nan 8.230 nan 0.000 0.459 49 S N 2.507 118.191 115.700 -0.026 0.000 2.416 49 S HA 0.190 4.658 4.470 -0.003 0.000 0.302 49 S C -1.303 173.139 174.600 -0.264 0.000 1.120 49 S CA -1.422 56.722 58.200 -0.093 0.000 1.067 49 S CB 0.411 63.591 63.200 -0.033 0.000 1.057 49 S HN 0.381 nan 8.310 nan 0.000 0.518 50 P HA -0.121 nan 4.420 nan 0.000 0.221 50 P C 1.204 178.163 177.300 -0.568 0.000 1.150 50 P CA 0.721 63.393 63.100 -0.714 0.000 0.800 50 P CB 0.279 31.121 31.700 -1.431 0.000 0.787 51 Q N 0.987 120.591 119.800 -0.326 0.000 2.119 51 Q HA -0.127 4.211 4.340 -0.003 0.000 0.201 51 Q C 2.197 177.844 176.000 -0.589 0.000 0.972 51 Q CA 1.642 57.303 55.803 -0.237 0.000 0.847 51 Q CB -1.228 27.515 28.738 0.007 0.000 0.903 51 Q HN 0.260 nan 8.270 nan 0.000 0.433 52 N N -1.115 117.048 118.700 -0.896 0.000 2.094 52 N HA -0.179 4.559 4.740 -0.003 0.000 0.191 52 N C 1.517 176.741 175.510 -0.477 0.000 1.023 52 N CA 1.203 53.693 53.050 -0.933 0.000 0.857 52 N CB -0.043 38.166 38.487 -0.462 0.000 1.013 52 N HN 0.286 nan 8.380 nan 0.000 0.426 53 L N 0.078 121.054 121.223 -0.411 0.000 2.044 53 L HA -0.094 4.244 4.340 -0.003 0.000 0.205 53 L C 2.380 179.149 176.870 -0.168 0.000 1.075 53 L CA 0.585 55.225 54.840 -0.333 0.000 0.747 53 L CB -0.476 41.377 42.059 -0.343 0.000 0.903 53 L HN 0.065 nan 8.230 nan 0.000 0.435 54 V N 0.109 119.870 119.914 -0.254 0.000 2.392 54 V HA -0.290 3.828 4.120 -0.003 0.000 0.249 54 V C 1.740 177.844 176.094 0.017 0.000 1.059 54 V CA 1.954 64.234 62.300 -0.034 0.000 1.051 54 V CB -0.495 31.272 31.823 -0.093 0.000 0.658 54 V HN 0.481 nan 8.190 nan 0.000 0.455 55 D N -1.863 118.497 120.400 -0.068 0.000 2.354 55 D HA 0.035 4.673 4.640 -0.003 0.000 0.209 55 D C 1.623 177.901 176.300 -0.037 0.000 1.015 55 D CA 0.760 54.756 54.000 -0.006 0.000 0.867 55 D CB 0.253 41.106 40.800 0.088 0.000 0.933 55 D HN 0.503 nan 8.370 nan 0.000 0.520 56 c N -0.126 118.367 118.600 -0.178 0.000 3.123 56 c HA 0.176 4.744 4.570 -0.003 0.000 0.399 56 c C 1.071 174.907 174.090 -0.422 0.000 1.320 56 c CA -0.328 55.841 56.329 -0.266 0.000 1.949 56 c CB 0.501 42.815 42.510 -0.327 0.000 2.692 56 c HN -0.034 nan 8.230 nan 0.000 0.623 57 V N 3.841 123.456 119.914 -0.499 0.000 2.324 57 V HA 0.052 4.171 4.120 -0.003 0.000 0.244 57 V C 1.582 177.575 176.094 -0.169 0.000 1.144 57 V CA 1.030 63.121 62.300 -0.349 0.000 1.158 57 V CB -0.346 31.334 31.823 -0.239 0.000 1.254 57 V HN 0.712 nan 8.190 nan 0.000 0.492 58 S N 2.812 118.454 115.700 -0.095 0.000 2.447 58 S HA -0.160 4.308 4.470 -0.003 0.000 0.233 58 S C 1.379 175.928 174.600 -0.086 0.000 1.006 58 S CA 0.865 59.027 58.200 -0.065 0.000 0.957 58 S CB -0.162 63.027 63.200 -0.018 0.000 0.773 58 S HN 0.711 nan 8.310 nan 0.000 0.507 59 E N 1.712 121.856 120.200 -0.094 0.000 2.478 59 E HA 0.190 4.538 4.350 -0.003 0.000 0.198 59 E C 0.526 177.007 176.600 -0.197 0.000 1.046 59 E CA 0.252 56.588 56.400 -0.107 0.000 0.870 59 E CB -0.277 29.380 29.700 -0.073 0.000 0.818 59 E HN 0.735 nan 8.360 nan 0.000 0.527 60 N N -0.399 118.129 118.700 -0.287 0.000 2.725 60 N HA 0.216 4.954 4.740 -0.003 0.000 0.312 60 N C -0.628 174.699 175.510 -0.306 0.000 1.295 60 N CA -0.587 52.182 53.050 -0.468 0.000 0.914 60 N CB 0.706 38.638 38.487 -0.926 0.000 1.177 60 N HN -0.167 nan 8.380 nan 0.000 0.601 61 D N -0.599 119.614 120.400 -0.311 0.000 2.891 61 D HA 0.272 4.911 4.640 -0.003 0.000 0.332 61 D C 0.730 177.024 176.300 -0.011 0.000 1.369 61 D CA -0.029 53.888 54.000 -0.139 0.000 0.827 61 D CB -0.297 40.416 40.800 -0.145 0.000 1.141 61 D HN 0.775 nan 8.370 nan 0.000 0.464 62 G N 0.258 109.112 108.800 0.091 0.000 2.685 62 G HA2 -0.433 3.525 3.960 -0.003 0.000 0.329 62 G HA3 -0.433 3.525 3.960 -0.003 0.000 0.329 62 G C 1.447 176.515 174.900 0.280 0.000 1.271 62 G CA 0.512 45.740 45.100 0.214 0.000 1.003 62 G HN 0.476 nan 8.290 nan 0.000 0.549 63 c N 1.926 120.621 118.600 0.157 0.000 2.539 63 c HA 0.378 4.946 4.570 -0.003 0.000 0.271 63 c C 2.785 176.947 174.090 0.121 0.000 1.412 63 c CA 0.857 57.273 56.329 0.145 0.000 1.729 63 c CB -1.374 41.185 42.510 0.082 0.000 1.739 63 c HN 1.001 nan 8.230 nan 0.000 0.570 64 G N -0.192 108.660 108.800 0.088 0.000 2.623 64 G HA2 0.452 4.410 3.960 -0.003 0.000 0.214 64 G HA3 0.452 4.410 3.960 -0.003 0.000 0.214 64 G C 0.693 175.598 174.900 0.007 0.000 1.138 64 G CA 0.976 46.090 45.100 0.024 0.000 0.794 64 G HN 0.857 nan 8.290 nan 0.000 0.535 65 G N -2.518 106.323 108.800 0.069 0.000 2.381 65 G HA2 0.529 4.488 3.960 -0.003 0.000 0.672 65 G HA3 0.529 4.488 3.960 -0.003 0.000 0.672 65 G C -0.305 174.246 174.900 -0.582 0.000 1.324 65 G CA -0.280 44.798 45.100 -0.038 0.000 0.975 65 G HN 1.494 nan 8.290 nan 0.000 0.593 66 G N -1.657 106.519 108.800 -1.040 0.000 2.441 66 G HA2 0.672 4.630 3.960 -0.003 0.000 0.294 66 G HA3 0.672 4.630 3.960 -0.003 0.000 0.294 66 G C -2.052 172.218 174.900 -1.050 0.000 1.393 66 G CA -0.583 43.612 45.100 -1.508 0.000 0.796 66 G HN 1.094 nan 8.290 nan 0.000 0.494 67 Y N -0.062 119.843 120.300 -0.659 0.000 2.409 67 Y HA 0.519 5.070 4.550 0.001 0.000 0.339 67 Y C 1.607 177.300 175.900 -0.346 0.000 1.033 67 Y CA -1.007 56.872 58.100 -0.368 0.000 1.094 67 Y CB 2.108 40.386 38.460 -0.304 0.000 1.210 67 Y HN 0.420 nan 8.280 nan 0.000 0.456 68 M N 0.242 119.787 119.600 -0.093 0.000 2.159 68 M HA -0.147 4.332 4.480 -0.003 0.000 0.263 68 M C 2.052 177.928 176.300 -0.707 0.000 1.063 68 M CA 2.021 57.091 55.300 -0.383 0.000 1.110 68 M CB -0.929 31.448 32.600 -0.372 0.000 1.374 68 M HN 0.838 nan 8.290 nan 0.000 0.411 69 T N -1.695 112.566 114.554 -0.489 0.000 2.720 69 T HA -0.155 4.194 4.350 -0.003 0.000 0.268 69 T C 1.676 176.065 174.700 -0.518 0.000 1.037 69 T CA 1.958 63.637 62.100 -0.702 0.000 1.144 69 T CB -1.047 67.379 68.868 -0.738 0.000 0.864 69 T HN 0.506 nan 8.240 nan 0.000 0.444 70 N N 1.848 120.369 118.700 -0.299 0.000 2.104 70 N HA -0.009 4.729 4.740 -0.003 0.000 0.190 70 N C 2.349 177.800 175.510 -0.098 0.000 1.024 70 N CA 0.954 53.907 53.050 -0.162 0.000 0.853 70 N CB -0.364 38.021 38.487 -0.171 0.000 1.008 70 N HN 0.556 nan 8.380 nan 0.000 0.424 71 A N 1.026 123.745 122.820 -0.168 0.000 1.877 71 A HA -0.136 4.182 4.320 -0.003 0.000 0.216 71 A C 1.709 179.331 177.584 0.064 0.000 1.186 71 A CA 1.269 53.283 52.037 -0.038 0.000 0.620 71 A CB -0.785 18.178 19.000 -0.062 0.000 0.822 71 A HN 0.186 nan 8.150 nan 0.000 0.443 72 F N -0.348 119.610 119.950 0.014 0.000 2.186 72 F HA -0.116 4.410 4.527 -0.002 0.000 0.299 72 F C 2.532 178.383 175.800 0.085 0.000 1.090 72 F CA 1.438 59.461 58.000 0.038 0.000 1.307 72 F CB -1.076 37.923 39.000 -0.001 0.000 1.019 72 F HN 0.259 nan 8.300 nan 0.000 0.489 73 Q N -0.477 119.471 119.800 0.247 0.000 2.084 73 Q HA -0.245 4.093 4.340 -0.003 0.000 0.202 73 Q C 2.164 178.246 176.000 0.136 0.000 0.978 73 Q CA 1.761 57.697 55.803 0.221 0.000 0.844 73 Q CB -0.803 28.044 28.738 0.181 0.000 0.898 73 Q HN 0.530 nan 8.270 nan 0.000 0.426 74 Y N -0.478 119.843 120.300 0.035 0.000 2.097 74 Y HA -0.231 4.317 4.550 -0.003 0.000 0.282 74 Y C 1.883 177.774 175.900 -0.016 0.000 1.152 74 Y CA 1.893 59.990 58.100 -0.005 0.000 1.136 74 Y CB -0.552 37.894 38.460 -0.023 0.000 0.975 74 Y HN -0.024 nan 8.280 nan 0.000 0.498 75 V N 1.632 121.492 119.914 -0.089 0.000 2.324 75 V HA -0.357 3.761 4.120 -0.003 0.000 0.250 75 V C 2.568 178.546 176.094 -0.193 0.000 1.060 75 V CA 2.304 64.496 62.300 -0.181 0.000 1.042 75 V CB -0.961 30.919 31.823 0.096 0.000 0.650 75 V HN 0.544 nan 8.190 nan 0.000 0.450 76 Q N 1.507 121.268 119.800 -0.065 0.000 1.975 76 Q HA -0.268 4.071 4.340 -0.003 0.000 0.205 76 Q C 2.344 178.278 176.000 -0.109 0.000 0.990 76 Q CA 2.631 58.405 55.803 -0.049 0.000 0.845 76 Q CB -0.283 28.470 28.738 0.024 0.000 0.913 76 Q HN 0.830 nan 8.270 nan 0.000 0.420 77 K N -0.512 119.814 120.400 -0.124 0.000 2.365 77 K HA -0.086 4.232 4.320 -0.003 0.000 0.199 77 K C 1.477 177.952 176.600 -0.208 0.000 1.045 77 K CA 1.452 57.663 56.287 -0.127 0.000 0.962 77 K CB -0.215 32.239 32.500 -0.077 0.000 0.759 77 K HN 0.069 nan 8.250 nan 0.000 0.469 78 N N 1.432 119.892 118.700 -0.401 0.000 2.463 78 N HA -0.034 4.704 4.740 -0.003 0.000 0.181 78 N C -0.472 174.842 175.510 -0.326 0.000 1.078 78 N CA 0.071 52.820 53.050 -0.502 0.000 0.902 78 N CB 0.131 37.962 38.487 -1.093 0.000 0.970 78 N HN 0.167 nan 8.380 nan 0.000 0.451 79 R N -1.358 119.004 120.500 -0.230 0.000 3.531 79 R HA -0.132 4.206 4.340 -0.003 0.000 0.280 79 R C -0.191 176.061 176.300 -0.079 0.000 1.130 79 R CA 0.607 56.639 56.100 -0.113 0.000 0.757 79 R CB -2.310 27.958 30.300 -0.053 0.000 1.218 79 R HN 0.409 nan 8.270 nan 0.000 0.454 80 G N -0.219 108.489 108.800 -0.153 0.000 2.368 80 G HA2 0.370 4.329 3.960 -0.003 0.000 0.303 80 G HA3 0.370 4.329 3.960 -0.003 0.000 0.303 80 G C -1.450 173.408 174.900 -0.071 0.000 1.590 80 G CA -0.558 44.521 45.100 -0.034 0.000 0.938 80 G HN 0.118 nan 8.290 nan 0.000 0.675 81 I N 0.975 121.619 120.570 0.122 0.000 2.534 81 I HA 0.402 4.570 4.170 -0.003 0.000 0.288 81 I C -0.942 175.344 176.117 0.282 0.000 1.077 81 I CA -0.923 60.494 61.300 0.195 0.000 1.051 81 I CB 1.760 39.838 38.000 0.130 0.000 1.234 81 I HN 0.471 nan 8.210 nan 0.000 0.425 82 D N 4.704 125.339 120.400 0.391 0.000 2.357 82 D HA 0.181 4.819 4.640 -0.003 0.000 0.242 82 D C 0.076 176.477 176.300 0.168 0.000 1.153 82 D CA 0.211 54.379 54.000 0.281 0.000 0.918 82 D CB 1.300 42.311 40.800 0.352 0.000 1.181 82 D HN 0.574 nan 8.370 nan 0.000 0.435 83 S N 0.211 115.990 115.700 0.132 0.000 2.632 83 S HA 0.095 4.563 4.470 -0.003 0.000 0.267 83 S C 1.132 175.796 174.600 0.108 0.000 1.276 83 S CA -0.579 57.678 58.200 0.095 0.000 0.998 83 S CB 1.757 65.002 63.200 0.076 0.000 0.953 83 S HN 0.424 nan 8.310 nan 0.000 0.547 84 E N 1.236 121.485 120.200 0.083 0.000 2.038 84 E HA -0.236 4.112 4.350 -0.003 0.000 0.195 84 E C 1.433 178.104 176.600 0.119 0.000 1.000 84 E CA 2.228 58.686 56.400 0.097 0.000 0.803 84 E CB -0.841 28.909 29.700 0.083 0.000 0.750 84 E HN 0.864 nan 8.360 nan 0.000 0.448 85 D N -0.555 119.900 120.400 0.092 0.000 2.157 85 D HA -0.224 4.414 4.640 -0.003 0.000 0.191 85 D C 1.707 178.054 176.300 0.079 0.000 1.004 85 D CA 2.433 56.480 54.000 0.078 0.000 0.854 85 D CB -0.480 40.356 40.800 0.059 0.000 0.936 85 D HN 0.314 nan 8.370 nan 0.000 0.446 86 A N -1.857 121.016 122.820 0.089 0.000 2.067 86 A HA -0.003 4.315 4.320 -0.003 0.000 0.217 86 A C 0.465 178.112 177.584 0.106 0.000 1.156 86 A CA 0.603 52.683 52.037 0.071 0.000 0.683 86 A CB -0.144 18.890 19.000 0.058 0.000 0.808 86 A HN 0.415 nan 8.150 nan 0.000 0.455 87 Y N -0.057 120.263 120.300 0.033 0.000 2.628 87 Y HA 0.395 4.944 4.550 -0.002 0.000 0.354 87 Y C -3.011 172.923 175.900 0.057 0.000 1.061 87 Y CA -3.569 54.556 58.100 0.042 0.000 1.251 87 Y CB 0.831 39.327 38.460 0.061 0.000 1.098 87 Y HN 0.035 nan 8.280 nan 0.000 0.626 88 P HA -0.074 nan 4.420 nan 0.000 0.268 88 P C -1.127 176.329 177.300 0.260 0.000 1.208 88 P CA 0.366 63.594 63.100 0.214 0.000 0.777 88 P CB 0.445 32.222 31.700 0.128 0.000 0.875 89 Y N 2.989 123.346 120.300 0.094 0.000 2.425 89 Y HA 0.261 4.809 4.550 -0.002 0.000 0.347 89 Y C 0.956 176.903 175.900 0.078 0.000 0.976 89 Y CA -0.418 57.726 58.100 0.072 0.000 1.190 89 Y CB 0.186 38.708 38.460 0.103 0.000 1.136 89 Y HN 0.141 nan 8.280 nan 0.000 0.517 90 V N 2.635 122.326 119.914 -0.372 0.000 3.621 90 V HA 0.346 4.465 4.120 -0.003 0.000 0.285 90 V C 1.227 177.010 176.094 -0.518 0.000 1.346 90 V CA 0.341 62.440 62.300 -0.335 0.000 1.104 90 V CB -0.282 31.459 31.823 -0.137 0.000 0.913 90 V HN 1.186 nan 8.190 nan 0.000 0.432 91 G N 1.194 109.371 108.800 -1.039 0.000 2.221 91 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.265 91 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.265 91 G C -0.035 174.724 174.900 -0.234 0.000 1.041 91 G CA 0.638 45.328 45.100 -0.682 0.000 0.807 91 G HN 1.286 nan 8.290 nan 0.000 0.502 92 Q N -1.032 118.666 119.800 -0.171 0.000 2.507 92 Q HA 0.415 4.753 4.340 -0.003 0.000 0.242 92 Q C -0.283 175.697 176.000 -0.033 0.000 0.911 92 Q CA -0.798 54.965 55.803 -0.066 0.000 1.019 92 Q CB 0.699 29.400 28.738 -0.062 0.000 1.523 92 Q HN 0.603 nan 8.270 nan 0.000 0.459 93 E N 3.381 123.583 120.200 0.003 0.000 2.442 93 E HA 0.153 4.501 4.350 -0.003 0.000 0.262 93 E C -0.524 176.089 176.600 0.022 0.000 1.004 93 E CA 0.103 56.516 56.400 0.022 0.000 0.928 93 E CB 0.734 30.456 29.700 0.036 0.000 0.937 93 E HN 0.689 nan 8.360 nan 0.000 0.446 94 E N 1.654 121.879 120.200 0.042 0.000 2.458 94 E HA 0.322 4.670 4.350 -0.003 0.000 0.278 94 E C -0.976 175.664 176.600 0.065 0.000 1.004 94 E CA -1.119 55.309 56.400 0.045 0.000 0.823 94 E CB 0.908 30.636 29.700 0.046 0.000 1.396 94 E HN 0.362 nan 8.360 nan 0.000 0.463 95 S N 0.233 115.966 115.700 0.056 0.000 2.558 95 S HA -0.047 4.422 4.470 -0.003 0.000 0.291 95 S C 0.267 174.934 174.600 0.113 0.000 1.306 95 S CA -0.398 57.841 58.200 0.065 0.000 1.056 95 S CB 0.242 63.470 63.200 0.046 0.000 0.836 95 S HN 0.578 nan 8.310 nan 0.000 0.504 96 c N 5.221 123.894 118.600 0.122 0.000 2.638 96 c HA 0.269 4.837 4.570 -0.003 0.000 0.410 96 c C 0.781 174.993 174.090 0.204 0.000 1.404 96 c CA -0.077 56.369 56.329 0.196 0.000 1.651 96 c CB -1.725 40.883 42.510 0.163 0.000 2.495 96 c HN 0.846 nan 8.230 nan 0.000 0.606 97 M N 6.671 126.435 119.600 0.272 0.000 2.911 97 M HA 0.153 4.632 4.480 -0.003 0.000 0.381 97 M C -0.426 175.926 176.300 0.087 0.000 1.287 97 M CA -0.360 54.974 55.300 0.056 0.000 0.858 97 M CB 0.053 32.547 32.600 -0.176 0.000 1.385 97 M HN 0.815 nan 8.290 nan 0.000 0.504 98 Y N 1.807 122.290 120.300 0.306 0.000 2.620 98 Y HA 0.180 4.729 4.550 -0.002 0.000 0.330 98 Y C -0.239 175.754 175.900 0.155 0.000 1.186 98 Y CA 0.393 58.705 58.100 0.354 0.000 1.467 98 Y CB 0.374 39.035 38.460 0.335 0.000 1.262 98 Y HN 0.328 nan 8.280 nan 0.000 0.550 99 N N 7.013 125.254 118.700 -0.765 0.000 2.399 99 N HA 0.411 5.149 4.740 -0.003 0.000 0.280 99 N C -2.423 172.576 175.510 -0.852 0.000 1.008 99 N CA -2.418 50.252 53.050 -0.632 0.000 0.894 99 N CB 2.242 40.547 38.487 -0.304 0.000 1.273 99 N HN 0.271 nan 8.380 nan 0.000 0.486 100 P HA -0.117 nan 4.420 nan 0.000 0.217 100 P C 0.746 177.969 177.300 -0.129 0.000 1.148 100 P CA 1.382 64.348 63.100 -0.223 0.000 0.828 100 P CB 0.258 31.939 31.700 -0.031 0.000 0.783 101 T N -1.483 112.989 114.554 -0.137 0.000 2.833 101 T HA -0.078 4.270 4.350 -0.003 0.000 0.269 101 T C 1.719 176.386 174.700 -0.056 0.000 1.054 101 T CA 1.713 63.768 62.100 -0.076 0.000 1.135 101 T CB -0.898 67.927 68.868 -0.072 0.000 0.869 101 T HN 0.221 nan 8.240 nan 0.000 0.466 102 G N 0.858 109.608 108.800 -0.083 0.000 3.434 102 G HA2 0.150 4.108 3.960 -0.003 0.000 0.258 102 G HA3 0.150 4.108 3.960 -0.003 0.000 0.258 102 G C 0.225 175.147 174.900 0.038 0.000 1.128 102 G CA -0.488 44.601 45.100 -0.019 0.000 0.792 102 G HN 0.375 nan 8.290 nan 0.000 0.539 103 K N 0.831 121.260 120.400 0.048 0.000 2.436 103 K HA 0.329 4.647 4.320 -0.003 0.000 0.282 103 K C 0.879 177.535 176.600 0.094 0.000 1.044 103 K CA 0.292 56.659 56.287 0.133 0.000 1.028 103 K CB 0.617 33.211 32.500 0.156 0.000 0.919 103 K HN 0.013 nan 8.250 nan 0.000 0.474 104 A N 3.484 126.365 122.820 0.100 0.000 2.469 104 A HA 0.486 4.804 4.320 -0.003 0.000 0.245 104 A C -0.256 177.361 177.584 0.055 0.000 1.221 104 A CA 0.366 52.443 52.037 0.067 0.000 0.946 104 A CB 0.438 19.475 19.000 0.062 0.000 1.049 104 A HN 0.797 nan 8.150 nan 0.000 0.529 105 A N 0.313 123.173 122.820 0.066 0.000 2.569 105 A HA 0.575 4.893 4.320 -0.003 0.000 0.292 105 A C -1.288 176.324 177.584 0.047 0.000 1.032 105 A CA -0.676 51.388 52.037 0.045 0.000 0.669 105 A CB 0.727 19.749 19.000 0.037 0.000 1.290 105 A HN 0.352 nan 8.150 nan 0.000 0.422 106 K N -0.432 119.983 120.400 0.025 0.000 2.433 106 K HA 0.849 5.167 4.320 -0.003 0.000 0.252 106 K C -1.005 175.598 176.600 0.005 0.000 1.015 106 K CA -0.616 55.678 56.287 0.012 0.000 0.860 106 K CB 1.684 34.186 32.500 0.003 0.000 1.359 106 K HN 1.053 nan 8.250 nan 0.000 0.452 107 C N 0.688 119.988 119.300 0.000 0.000 2.634 107 C HA 0.533 4.991 4.460 -0.003 0.000 0.313 107 C C 0.153 175.138 174.990 -0.007 0.000 1.198 107 C CA -0.540 58.480 59.018 0.003 0.000 1.605 107 C CB 0.935 28.706 27.740 0.052 0.000 2.196 107 C HN 0.953 nan 8.230 nan 0.000 0.486 108 R N 3.275 123.764 120.500 -0.018 0.000 2.613 108 R HA 0.455 4.793 4.340 -0.003 0.000 0.361 108 R C 0.651 176.928 176.300 -0.038 0.000 1.072 108 R CA 0.530 56.614 56.100 -0.026 0.000 1.089 108 R CB 0.405 30.688 30.300 -0.029 0.000 1.343 108 R HN 1.150 nan 8.270 nan 0.000 0.571 109 G N 1.458 110.253 108.800 -0.009 0.000 2.318 109 G HA2 -0.122 3.836 3.960 -0.003 0.000 0.367 109 G HA3 -0.122 3.836 3.960 -0.003 0.000 0.367 109 G C -1.584 173.312 174.900 -0.008 0.000 1.260 109 G CA -0.630 44.454 45.100 -0.027 0.000 1.055 109 G HN 0.240 nan 8.290 nan 0.000 0.484 110 Y N -1.886 118.316 120.300 -0.164 0.000 2.656 110 Y HA 0.890 5.443 4.550 0.004 0.000 0.334 110 Y C -0.571 175.108 175.900 -0.368 0.000 1.179 110 Y CA -1.551 56.365 58.100 -0.308 0.000 1.050 110 Y CB 0.938 39.313 38.460 -0.141 0.000 1.308 110 Y HN 0.768 nan 8.280 nan 0.000 0.456 111 R N 1.019 121.165 120.500 -0.592 0.000 2.750 111 R HA 0.509 4.847 4.340 -0.003 0.000 0.281 111 R C -1.442 174.596 176.300 -0.436 0.000 0.972 111 R CA -1.006 54.726 56.100 -0.613 0.000 0.912 111 R CB 2.655 32.469 30.300 -0.810 0.000 1.187 111 R HN 0.760 nan 8.270 nan 0.000 0.464 112 E N 1.826 121.931 120.200 -0.159 0.000 2.191 112 E HA 0.283 4.631 4.350 -0.003 0.000 0.274 112 E C -0.621 175.978 176.600 -0.000 0.000 0.948 112 E CA -0.909 55.471 56.400 -0.033 0.000 0.802 112 E CB 1.898 31.614 29.700 0.027 0.000 1.137 112 E HN 0.212 nan 8.360 nan 0.000 0.397 113 I N 3.775 124.378 120.570 0.056 0.000 2.474 113 I HA 0.106 4.274 4.170 -0.003 0.000 0.287 113 I C -2.146 173.996 176.117 0.042 0.000 1.048 113 I CA -2.149 59.202 61.300 0.085 0.000 1.383 113 I CB 0.186 38.247 38.000 0.102 0.000 1.412 113 I HN 0.285 nan 8.210 nan 0.000 0.531 114 P HA -0.079 nan 4.420 nan 0.000 0.258 114 P C -0.337 176.975 177.300 0.020 0.000 1.172 114 P CA -0.020 63.095 63.100 0.026 0.000 0.762 114 P CB 0.139 31.857 31.700 0.031 0.000 0.764 115 E N 3.412 123.617 120.200 0.008 0.000 2.765 115 E HA -0.012 4.336 4.350 -0.003 0.000 0.256 115 E C 1.183 177.790 176.600 0.013 0.000 0.935 115 E CA 0.900 57.302 56.400 0.003 0.000 0.954 115 E CB -0.561 29.136 29.700 -0.005 0.000 0.908 115 E HN 0.786 nan 8.360 nan 0.000 0.500 116 G N 4.148 112.957 108.800 0.014 0.000 2.168 116 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.257 116 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.257 116 G C 0.070 174.996 174.900 0.044 0.000 0.997 116 G CA 0.413 45.531 45.100 0.029 0.000 0.708 116 G HN 0.631 nan 8.290 nan 0.000 0.520 117 N N 0.629 119.356 118.700 0.044 0.000 2.609 117 N HA 0.309 5.048 4.740 -0.003 0.000 0.234 117 N C 1.181 176.744 175.510 0.089 0.000 1.001 117 N CA -0.218 52.868 53.050 0.059 0.000 0.926 117 N CB 0.557 39.073 38.487 0.048 0.000 1.130 117 N HN 0.488 nan 8.380 nan 0.000 0.510 118 E N 1.472 121.752 120.200 0.133 0.000 2.204 118 E HA -0.142 4.206 4.350 -0.003 0.000 0.194 118 E C 0.745 177.480 176.600 0.225 0.000 0.989 118 E CA 0.974 57.529 56.400 0.259 0.000 0.824 118 E CB 0.417 30.318 29.700 0.336 0.000 0.756 118 E HN 0.363 nan 8.360 nan 0.000 0.477 119 K N 0.708 121.170 120.400 0.104 0.000 2.097 119 K HA -0.045 4.273 4.320 -0.003 0.000 0.205 119 K C 1.839 178.477 176.600 0.063 0.000 1.050 119 K CA 1.122 57.435 56.287 0.044 0.000 0.938 119 K CB -0.326 32.184 32.500 0.017 0.000 0.718 119 K HN 0.080 nan 8.250 nan 0.000 0.442 120 A N 0.504 123.372 122.820 0.079 0.000 1.930 120 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 120 A C 2.053 179.704 177.584 0.112 0.000 1.175 120 A CA 1.212 53.300 52.037 0.083 0.000 0.627 120 A CB -0.558 18.487 19.000 0.076 0.000 0.815 120 A HN 0.244 nan 8.150 nan 0.000 0.443 121 L N 0.076 121.377 121.223 0.131 0.000 2.046 121 L HA -0.106 4.232 4.340 -0.003 0.000 0.208 121 L C 2.232 179.254 176.870 0.254 0.000 1.077 121 L CA 2.592 57.504 54.840 0.120 0.000 0.747 121 L CB -0.598 41.427 42.059 -0.056 0.000 0.896 121 L HN 0.461 nan 8.230 nan 0.000 0.432 122 K N -0.635 119.962 120.400 0.327 0.000 2.026 122 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 122 K C 2.275 178.922 176.600 0.079 0.000 1.048 122 K CA 1.601 57.934 56.287 0.076 0.000 0.929 122 K CB -0.127 32.183 32.500 -0.317 0.000 0.713 122 K HN 0.302 nan 8.250 nan 0.000 0.439 123 R N 0.008 120.547 120.500 0.066 0.000 2.091 123 R HA -0.133 4.205 4.340 -0.003 0.000 0.238 123 R C 2.448 178.802 176.300 0.091 0.000 1.136 123 R CA 1.355 57.500 56.100 0.075 0.000 0.959 123 R CB -0.441 29.891 30.300 0.054 0.000 0.856 123 R HN 0.280 nan 8.270 nan 0.000 0.437 124 A N 0.780 123.651 122.820 0.084 0.000 1.877 124 A HA -0.128 4.191 4.320 -0.003 0.000 0.216 124 A C 2.388 179.976 177.584 0.006 0.000 1.186 124 A CA 1.512 53.543 52.037 -0.010 0.000 0.620 124 A CB -0.648 18.375 19.000 0.039 0.000 0.822 124 A HN 0.127 nan 8.150 nan 0.000 0.443 125 V N -0.117 119.906 119.914 0.182 0.000 2.392 125 V HA -0.278 3.840 4.120 -0.003 0.000 0.249 125 V C 3.007 179.335 176.094 0.389 0.000 1.059 125 V CA 1.991 64.486 62.300 0.325 0.000 1.051 125 V CB -1.238 30.925 31.823 0.567 0.000 0.658 125 V HN 0.643 nan 8.190 nan 0.000 0.455 126 A N -0.018 123.006 122.820 0.339 0.000 1.855 126 A HA -0.195 4.123 4.320 -0.003 0.000 0.215 126 A C 2.332 180.028 177.584 0.187 0.000 1.191 126 A CA 1.901 54.098 52.037 0.267 0.000 0.613 126 A CB -0.447 18.692 19.000 0.231 0.000 0.829 126 A HN 0.446 nan 8.150 nan 0.000 0.442 127 R N -0.688 119.867 120.500 0.092 0.000 2.057 127 R HA -0.002 4.337 4.340 -0.003 0.000 0.229 127 R C 2.059 178.346 176.300 -0.021 0.000 1.136 127 R CA 1.634 57.750 56.100 0.028 0.000 0.952 127 R CB -0.772 29.515 30.300 -0.021 0.000 0.848 127 R HN 0.389 nan 8.270 nan 0.000 0.430 128 V N -1.350 118.471 119.914 -0.154 0.000 2.283 128 V HA 0.291 4.409 4.120 -0.003 0.000 0.239 128 V C 1.377 177.340 176.094 -0.219 0.000 1.035 128 V CA 1.634 63.768 62.300 -0.277 0.000 1.018 128 V CB -0.613 30.787 31.823 -0.705 0.000 0.658 128 V HN 0.629 nan 8.190 nan 0.000 0.459 129 G N -0.672 107.965 108.800 -0.273 0.000 2.347 129 G HA2 0.084 4.042 3.960 -0.003 0.000 0.224 129 G HA3 0.084 4.042 3.960 -0.003 0.000 0.224 129 G C -3.237 171.465 174.900 -0.330 0.000 1.318 129 G CA -0.575 44.102 45.100 -0.705 0.000 1.016 129 G HN 0.204 nan 8.290 nan 0.000 0.469 130 P HA 0.434 nan 4.420 nan 0.000 0.264 130 P C -0.362 176.973 177.300 0.059 0.000 1.193 130 P CA 0.006 63.126 63.100 0.034 0.000 0.763 130 P CB 1.221 32.964 31.700 0.072 0.000 0.810 131 V N 3.710 123.690 119.914 0.110 0.000 2.555 131 V HA 0.247 4.366 4.120 -0.003 0.000 0.302 131 V C 0.290 176.458 176.094 0.123 0.000 1.038 131 V CA -0.459 61.924 62.300 0.138 0.000 0.887 131 V CB 1.976 33.875 31.823 0.127 0.000 0.991 131 V HN 0.407 nan 8.190 nan 0.000 0.434 132 S N 3.471 119.278 115.700 0.178 0.000 2.528 132 S HA 0.535 5.003 4.470 -0.003 0.000 0.277 132 S C -0.153 174.476 174.600 0.047 0.000 1.297 132 S CA -0.404 57.870 58.200 0.123 0.000 1.052 132 S CB 1.024 64.344 63.200 0.200 0.000 0.917 132 S HN 0.857 nan 8.310 nan 0.000 0.492 133 V N 0.220 120.116 119.914 -0.031 0.000 3.040 133 V HA 1.026 5.144 4.120 -0.003 0.000 0.312 133 V C -0.420 175.614 176.094 -0.100 0.000 1.115 133 V CA -1.275 60.977 62.300 -0.079 0.000 0.998 133 V CB 1.558 33.290 31.823 -0.153 0.000 1.042 133 V HN 0.874 nan 8.190 nan 0.000 0.433 134 A N 3.648 126.418 122.820 -0.084 0.000 2.340 134 A HA 1.014 5.332 4.320 -0.003 0.000 0.331 134 A C -0.449 177.083 177.584 -0.086 0.000 1.140 134 A CA -0.544 51.446 52.037 -0.078 0.000 0.801 134 A CB 1.178 20.169 19.000 -0.016 0.000 1.234 134 A HN 1.919 nan 8.150 nan 0.000 0.469 135 I N -1.992 118.518 120.570 -0.100 0.000 3.279 135 I HA 0.613 4.781 4.170 -0.003 0.000 0.315 135 I C -1.346 174.714 176.117 -0.095 0.000 1.187 135 I CA -0.974 60.271 61.300 -0.092 0.000 0.953 135 I CB 2.181 40.108 38.000 -0.122 0.000 1.279 135 I HN 0.424 nan 8.210 nan 0.000 0.465 136 D N 2.296 122.640 120.400 -0.094 0.000 2.396 136 D HA 0.588 5.226 4.640 -0.003 0.000 0.225 136 D C -0.004 176.144 176.300 -0.254 0.000 1.121 136 D CA -0.285 53.654 54.000 -0.102 0.000 0.853 136 D CB 1.596 42.378 40.800 -0.029 0.000 1.043 136 D HN 0.760 nan 8.370 nan 0.000 0.500 137 A N 3.158 125.753 122.820 -0.376 0.000 2.637 137 A HA 0.242 4.560 4.320 -0.003 0.000 0.293 137 A C 1.716 179.110 177.584 -0.317 0.000 1.216 137 A CA -0.326 51.232 52.037 -0.799 0.000 0.956 137 A CB 0.127 18.458 19.000 -1.114 0.000 1.174 137 A HN 0.457 nan 8.150 nan 0.000 0.525 138 S N 0.241 115.859 115.700 -0.138 0.000 2.361 138 S HA -0.045 4.424 4.470 -0.003 0.000 0.214 138 S C 0.681 175.292 174.600 0.018 0.000 1.034 138 S CA 0.565 58.741 58.200 -0.040 0.000 1.025 138 S CB -0.508 62.683 63.200 -0.016 0.000 0.996 138 S HN 0.490 nan 8.310 nan 0.000 0.422 139 L N 2.680 123.939 121.223 0.059 0.000 2.811 139 L HA -0.118 4.220 4.340 -0.003 0.000 0.304 139 L C 1.980 178.911 176.870 0.101 0.000 1.227 139 L CA 0.942 55.849 54.840 0.111 0.000 0.880 139 L CB -0.745 41.431 42.059 0.197 0.000 1.169 139 L HN 0.514 nan 8.230 nan 0.000 0.498 140 T N -2.174 112.400 114.554 0.033 0.000 2.962 140 T HA -0.145 4.204 4.350 -0.003 0.000 0.270 140 T C 1.760 176.149 174.700 -0.518 0.000 1.088 140 T CA 0.913 62.932 62.100 -0.135 0.000 1.127 140 T CB -0.280 68.611 68.868 0.039 0.000 0.883 140 T HN 0.706 nan 8.240 nan 0.000 0.493 141 S N 0.517 116.143 115.700 -0.124 0.000 2.419 141 S HA -0.064 4.404 4.470 -0.003 0.000 0.233 141 S C 1.677 176.355 174.600 0.130 0.000 1.016 141 S CA 0.618 58.823 58.200 0.009 0.000 0.974 141 S CB -1.027 62.334 63.200 0.270 0.000 0.786 141 S HN 0.567 nan 8.310 nan 0.000 0.492 142 F N 1.873 121.830 119.950 0.011 0.000 2.187 142 F HA 0.107 4.632 4.527 -0.003 0.000 0.295 142 F C 2.651 178.548 175.800 0.161 0.000 1.091 142 F CA 1.181 59.112 58.000 -0.114 0.000 1.308 142 F CB -0.388 38.519 39.000 -0.155 0.000 1.030 142 F HN 0.139 nan 8.300 nan 0.000 0.487 143 Q N 0.480 120.432 119.800 0.253 0.000 2.077 143 Q HA -0.207 4.131 4.340 -0.003 0.000 0.206 143 Q C 0.634 176.890 176.000 0.427 0.000 0.989 143 Q CA 2.170 58.173 55.803 0.333 0.000 0.853 143 Q CB -0.474 28.279 28.738 0.025 0.000 0.907 143 Q HN 0.537 nan 8.270 nan 0.000 0.418 144 F N -1.280 118.895 119.950 0.375 0.000 2.848 144 F HA 0.315 4.840 4.527 -0.002 0.000 0.321 144 F C -0.586 175.237 175.800 0.038 0.000 1.281 144 F CA -1.614 56.499 58.000 0.189 0.000 1.209 144 F CB -0.760 38.308 39.000 0.115 0.000 1.152 144 F HN -0.136 nan 8.300 nan 0.000 0.521 145 Y N 1.633 121.850 120.300 -0.139 0.000 2.336 145 Y HA 0.451 5.000 4.550 -0.002 0.000 0.331 145 Y C 1.040 176.685 175.900 -0.425 0.000 1.211 145 Y CA 0.097 58.037 58.100 -0.266 0.000 1.346 145 Y CB 1.518 39.685 38.460 -0.487 0.000 1.271 145 Y HN 0.370 nan 8.280 nan 0.000 0.538 146 S N 2.266 117.263 115.700 -1.171 0.000 2.617 146 S HA 0.298 4.766 4.470 -0.003 0.000 0.278 146 S C -0.754 173.299 174.600 -0.912 0.000 1.082 146 S CA -0.067 57.625 58.200 -0.846 0.000 1.228 146 S CB 0.087 63.042 63.200 -0.408 0.000 1.130 146 S HN 0.741 nan 8.310 nan 0.000 0.621 147 K N -0.391 119.264 120.400 -1.241 0.000 2.772 147 K HA 0.586 4.904 4.320 -0.003 0.000 0.292 147 K C 0.036 176.468 176.600 -0.279 0.000 1.049 147 K CA -0.620 55.318 56.287 -0.581 0.000 0.846 147 K CB 0.359 32.690 32.500 -0.280 0.000 1.514 147 K HN 0.986 nan 8.250 nan 0.000 0.373 148 G N -0.410 108.384 108.800 -0.009 0.000 2.728 148 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.294 148 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.294 148 G C -1.167 173.871 174.900 0.229 0.000 1.342 148 G CA -0.490 44.663 45.100 0.088 0.000 0.866 148 G HN 0.698 nan 8.290 nan 0.000 0.534 149 V N 1.531 121.551 119.914 0.177 0.000 2.304 149 V HA 0.375 4.494 4.120 -0.003 0.000 0.262 149 V C 0.452 176.719 176.094 0.288 0.000 1.061 149 V CA -0.301 62.117 62.300 0.197 0.000 0.872 149 V CB 0.431 32.336 31.823 0.137 0.000 1.077 149 V HN 0.813 nan 8.190 nan 0.000 0.480 150 Y N 6.077 126.512 120.300 0.225 0.000 2.712 150 Y HA 0.267 4.815 4.550 -0.004 0.000 0.333 150 Y C -0.594 175.486 175.900 0.300 0.000 1.225 150 Y CA 0.308 58.546 58.100 0.230 0.000 1.499 150 Y CB 0.156 38.647 38.460 0.050 0.000 1.288 150 Y HN 0.618 nan 8.280 nan 0.000 0.575 151 Y N 5.870 125.799 120.300 -0.619 0.000 2.314 151 Y HA 0.273 4.820 4.550 -0.003 0.000 0.317 151 Y C -2.145 173.464 175.900 -0.484 0.000 1.234 151 Y CA -1.455 56.402 58.100 -0.406 0.000 1.111 151 Y CB 0.998 39.393 38.460 -0.109 0.000 1.283 151 Y HN 0.700 nan 8.280 nan 0.000 0.418 152 D N 5.039 124.781 120.400 -1.098 0.000 2.542 152 D HA 0.185 4.824 4.640 -0.003 0.000 0.252 152 D C 0.453 176.336 176.300 -0.696 0.000 1.222 152 D CA -0.295 53.264 54.000 -0.736 0.000 0.895 152 D CB 1.456 42.040 40.800 -0.360 0.000 1.207 152 D HN 0.831 nan 8.370 nan 0.000 0.558 153 E N 0.866 120.691 120.200 -0.624 0.000 2.333 153 E HA -0.152 4.196 4.350 -0.003 0.000 0.200 153 E C 1.075 177.588 176.600 -0.144 0.000 1.010 153 E CA 1.089 57.305 56.400 -0.307 0.000 0.841 153 E CB -0.005 29.635 29.700 -0.100 0.000 0.757 153 E HN 0.085 nan 8.360 nan 0.000 0.508 154 S N -0.472 115.150 115.700 -0.130 0.000 2.528 154 S HA 0.060 4.529 4.470 -0.003 0.000 0.219 154 S C 0.698 175.284 174.600 -0.022 0.000 0.985 154 S CA -0.306 57.867 58.200 -0.046 0.000 0.914 154 S CB -0.129 63.062 63.200 -0.016 0.000 0.776 154 S HN 0.432 nan 8.310 nan 0.000 0.526 155 c N 3.128 121.705 118.600 -0.038 0.000 2.702 155 c HA 0.212 4.781 4.570 -0.003 0.000 0.411 155 c C 0.648 174.751 174.090 0.021 0.000 1.286 155 c CA -0.227 56.114 56.329 0.020 0.000 1.979 155 c CB -0.478 42.065 42.510 0.054 0.000 2.728 155 c HN 0.506 nan 8.230 nan 0.000 0.652 156 N N 0.417 119.133 118.700 0.027 0.000 2.531 156 N HA 0.205 4.944 4.740 -0.003 0.000 0.268 156 N C 0.653 176.179 175.510 0.027 0.000 1.023 156 N CA -0.058 53.007 53.050 0.025 0.000 0.896 156 N CB 1.425 39.922 38.487 0.017 0.000 1.233 156 N HN 0.674 nan 8.380 nan 0.000 0.512 157 S N 1.633 117.355 115.700 0.037 0.000 2.500 157 S HA -0.100 4.368 4.470 -0.003 0.000 0.239 157 S C 0.624 175.237 174.600 0.022 0.000 0.989 157 S CA 0.842 59.063 58.200 0.035 0.000 0.951 157 S CB 0.023 63.251 63.200 0.046 0.000 0.759 157 S HN 0.500 nan 8.310 nan 0.000 0.523 158 D N 1.497 121.908 120.400 0.019 0.000 2.350 158 D HA 0.138 4.776 4.640 -0.003 0.000 0.213 158 D C 0.152 176.459 176.300 0.011 0.000 1.031 158 D CA 0.302 54.310 54.000 0.014 0.000 0.861 158 D CB -0.228 40.581 40.800 0.014 0.000 0.926 158 D HN 0.443 nan 8.370 nan 0.000 0.520 159 N N 1.005 119.710 118.700 0.009 0.000 2.936 159 N HA 0.141 4.880 4.740 -0.003 0.000 0.243 159 N C -1.218 174.290 175.510 -0.002 0.000 1.149 159 N CA -0.210 52.842 53.050 0.004 0.000 0.914 159 N CB -0.044 38.444 38.487 0.001 0.000 1.179 159 N HN -0.079 nan 8.380 nan 0.000 0.502 160 L N 2.532 123.758 121.223 0.006 0.000 2.260 160 L HA 0.368 4.707 4.340 -0.003 0.000 0.289 160 L C 0.598 177.475 176.870 0.012 0.000 1.057 160 L CA -0.469 54.373 54.840 0.005 0.000 0.811 160 L CB 0.739 42.809 42.059 0.019 0.000 1.184 160 L HN 0.539 nan 8.230 nan 0.000 0.429 161 N N -0.407 118.297 118.700 0.007 0.000 2.113 161 N HA 0.053 4.791 4.740 -0.003 0.000 0.223 161 N C -0.044 175.516 175.510 0.083 0.000 1.310 161 N CA -0.346 52.716 53.050 0.020 0.000 0.896 161 N CB 0.363 38.846 38.487 -0.007 0.000 1.097 161 N HN 0.514 nan 8.380 nan 0.000 0.507 162 H N 0.443 119.470 119.070 -0.071 0.000 2.768 162 H HA 0.809 5.364 4.556 -0.002 0.000 0.371 162 H C -1.645 173.646 175.328 -0.062 0.000 1.151 162 H CA -1.314 54.693 56.048 -0.069 0.000 1.165 162 H CB 1.857 31.523 29.762 -0.161 0.000 1.722 162 H HN 0.203 nan 8.280 nan 0.000 0.543 163 A N 4.168 126.846 122.820 -0.237 0.000 2.318 163 A HA 0.690 5.008 4.320 -0.003 0.000 0.317 163 A C -0.969 176.283 177.584 -0.552 0.000 1.159 163 A CA -0.292 51.579 52.037 -0.276 0.000 0.799 163 A CB 0.850 19.847 19.000 -0.005 0.000 1.194 163 A HN 0.555 nan 8.150 nan 0.000 0.479 164 V N 2.773 122.430 119.914 -0.428 0.000 3.087 164 V HA 0.826 4.944 4.120 -0.003 0.000 0.311 164 V C -1.738 174.263 176.094 -0.156 0.000 1.333 164 V CA -0.692 61.391 62.300 -0.360 0.000 1.054 164 V CB 2.162 33.719 31.823 -0.443 0.000 1.123 164 V HN 1.034 nan 8.190 nan 0.000 0.473 165 L N 1.807 122.969 121.223 -0.101 0.000 2.381 165 L HA 0.905 5.244 4.340 -0.003 0.000 0.274 165 L C -0.214 176.686 176.870 0.051 0.000 0.988 165 L CA -0.004 54.834 54.840 -0.005 0.000 0.824 165 L CB 1.416 43.492 42.059 0.028 0.000 1.263 165 L HN 0.827 nan 8.230 nan 0.000 0.410 166 A N 4.539 127.404 122.820 0.075 0.000 2.279 166 A HA 0.547 4.865 4.320 -0.003 0.000 0.306 166 A C 0.279 178.009 177.584 0.243 0.000 1.300 166 A CA -0.384 51.744 52.037 0.152 0.000 0.925 166 A CB 0.565 19.598 19.000 0.055 0.000 1.152 166 A HN 0.639 nan 8.150 nan 0.000 0.544 167 V N 2.401 122.499 119.914 0.307 0.000 3.483 167 V HA 0.476 4.595 4.120 -0.003 0.000 0.301 167 V C 1.101 177.405 176.094 0.351 0.000 1.389 167 V CA 0.926 63.436 62.300 0.350 0.000 1.101 167 V CB -0.716 31.319 31.823 0.354 0.000 0.971 167 V HN 1.294 nan 8.190 nan 0.000 0.434 168 G N -0.147 108.853 108.800 0.333 0.000 2.315 168 G HA2 0.461 4.419 3.960 -0.003 0.000 0.294 168 G HA3 0.461 4.419 3.960 -0.003 0.000 0.294 168 G C -1.854 173.210 174.900 0.273 0.000 1.300 168 G CA -0.085 45.104 45.100 0.149 0.000 0.843 168 G HN 0.306 nan 8.290 nan 0.000 0.527 169 Y N -2.254 118.054 120.300 0.014 0.000 2.624 169 Y HA 0.887 5.436 4.550 -0.002 0.000 0.334 169 Y C 0.268 175.918 175.900 -0.418 0.000 1.155 169 Y CA -0.504 57.448 58.100 -0.247 0.000 1.046 169 Y CB 1.195 39.402 38.460 -0.422 0.000 1.316 169 Y HN 1.910 nan 8.280 nan 0.000 0.457 170 G N 0.794 109.233 108.800 -0.602 0.000 2.474 170 G HA2 0.568 4.527 3.960 -0.003 0.000 0.234 170 G HA3 0.568 4.527 3.960 -0.003 0.000 0.234 170 G C -2.276 172.331 174.900 -0.489 0.000 1.204 170 G CA -0.557 44.269 45.100 -0.457 0.000 0.939 170 G HN 0.624 nan 8.290 nan 0.000 0.491 171 I N -0.077 120.431 120.570 -0.102 0.000 2.994 171 I HA 0.623 4.791 4.170 -0.003 0.000 0.306 171 I C 0.326 176.572 176.117 0.214 0.000 1.195 171 I CA -0.476 60.868 61.300 0.073 0.000 1.001 171 I CB 2.406 40.406 38.000 0.001 0.000 1.244 171 I HN 0.770 nan 8.210 nan 0.000 0.437 172 Q N 1.220 121.123 119.800 0.172 0.000 2.964 172 Q HA 0.392 4.730 4.340 -0.003 0.000 0.209 172 Q C -0.246 175.780 176.000 0.044 0.000 1.114 172 Q CA -0.511 55.345 55.803 0.089 0.000 0.368 172 Q CB 0.512 29.272 28.738 0.037 0.000 5.277 172 Q HN 0.311 nan 8.270 nan 0.000 0.295 173 K N 0.960 121.379 120.400 0.031 0.000 3.387 173 K HA 0.191 4.509 4.320 -0.003 0.000 0.300 173 K C -0.059 176.550 176.600 0.015 0.000 0.980 173 K CA 0.848 57.145 56.287 0.017 0.000 1.098 173 K CB -0.582 31.926 32.500 0.014 0.000 1.227 173 K HN 0.699 nan 8.250 nan 0.000 0.367 174 G N 0.407 109.217 108.800 0.017 0.000 2.147 174 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.244 174 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.244 174 G C -0.444 174.459 174.900 0.005 0.000 1.005 174 G CA -0.288 44.815 45.100 0.005 0.000 0.713 174 G HN 0.541 nan 8.290 nan 0.000 0.515 175 N N 0.457 119.177 118.700 0.033 0.000 2.511 175 N HA 0.362 5.100 4.740 -0.003 0.000 0.249 175 N C 0.074 175.631 175.510 0.079 0.000 0.971 175 N CA -0.719 52.355 53.050 0.041 0.000 0.938 175 N CB 1.008 39.532 38.487 0.061 0.000 1.131 175 N HN 0.185 nan 8.380 nan 0.000 0.505 176 K N 2.711 123.107 120.400 -0.007 0.000 2.382 176 K HA 0.078 4.397 4.320 -0.003 0.000 0.275 176 K C -0.063 176.512 176.600 -0.042 0.000 1.009 176 K CA 0.177 56.410 56.287 -0.090 0.000 0.970 176 K CB 0.311 32.709 32.500 -0.171 0.000 0.934 176 K HN 0.664 nan 8.250 nan 0.000 0.479 177 H N -0.208 118.769 119.070 -0.154 0.000 2.933 177 H HA 0.343 4.898 4.556 -0.002 0.000 0.310 177 H C -1.453 173.763 175.328 -0.187 0.000 1.351 177 H CA -1.104 54.885 56.048 -0.099 0.000 1.137 177 H CB 0.680 30.471 29.762 0.049 0.000 1.853 177 H HN 0.563 nan 8.280 nan 0.000 0.539 178 W N 0.595 122.084 121.300 0.315 0.000 2.702 178 W HA 0.573 5.230 4.660 -0.005 0.000 0.331 178 W C -0.315 176.422 176.519 0.363 0.000 1.049 178 W CA -0.884 56.620 57.345 0.266 0.000 1.230 178 W CB 1.806 31.384 29.460 0.198 0.000 1.408 178 W HN 0.305 nan 8.180 nan 0.000 0.492 179 I N 5.571 126.481 120.570 0.567 0.000 2.291 179 I HA 0.158 4.326 4.170 -0.003 0.000 0.292 179 I C -0.347 176.002 176.117 0.387 0.000 1.064 179 I CA -0.529 61.028 61.300 0.427 0.000 1.269 179 I CB -0.014 38.177 38.000 0.319 0.000 1.418 179 I HN 0.117 nan 8.210 nan 0.000 0.485 180 I N 6.850 127.615 120.570 0.325 0.000 2.336 180 I HA 0.216 4.384 4.170 -0.003 0.000 0.292 180 I C 0.296 176.488 176.117 0.125 0.000 0.991 180 I CA -0.596 60.824 61.300 0.201 0.000 1.227 180 I CB 1.435 39.507 38.000 0.120 0.000 1.366 180 I HN 0.558 nan 8.210 nan 0.000 0.466 181 K N 5.878 126.260 120.400 -0.030 0.000 2.266 181 K HA 0.211 4.530 4.320 -0.003 0.000 0.274 181 K C -0.111 176.288 176.600 -0.335 0.000 1.090 181 K CA -0.389 55.641 56.287 -0.428 0.000 0.925 181 K CB 0.527 32.828 32.500 -0.331 0.000 1.225 181 K HN 0.500 nan 8.250 nan 0.000 0.458 182 N N 1.114 119.610 118.700 -0.340 0.000 2.379 182 N HA 0.110 4.848 4.740 -0.003 0.000 0.260 182 N C -0.536 174.753 175.510 -0.369 0.000 1.254 182 N CA -0.341 52.469 53.050 -0.399 0.000 0.958 182 N CB 1.210 39.344 38.487 -0.588 0.000 1.208 182 N HN 0.536 nan 8.380 nan 0.000 0.532 183 S N -0.067 115.382 115.700 -0.419 0.000 2.558 183 S HA 0.286 4.754 4.470 -0.003 0.000 0.238 183 S C -0.819 173.733 174.600 -0.079 0.000 1.183 183 S CA -0.730 57.282 58.200 -0.314 0.000 1.185 183 S CB -0.573 62.365 63.200 -0.436 0.000 1.003 183 S HN 0.515 nan 8.310 nan 0.000 0.478 184 W N 2.049 123.214 121.300 -0.226 0.000 2.616 184 W HA 0.639 5.298 4.660 -0.002 0.000 0.419 184 W C 0.979 177.475 176.519 -0.038 0.000 0.835 184 W CA -0.772 56.458 57.345 -0.192 0.000 2.483 184 W CB -0.381 28.871 29.460 -0.345 0.000 1.289 184 W HN 0.797 nan 8.180 nan 0.000 0.755 185 G N 0.744 109.622 108.800 0.129 0.000 2.731 185 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.686 185 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.686 185 G C 0.718 175.721 174.900 0.172 0.000 1.395 185 G CA -0.361 44.809 45.100 0.117 0.000 0.870 185 G HN 0.292 nan 8.290 nan 0.000 0.591 186 E N 0.297 120.574 120.200 0.128 0.000 2.267 186 E HA -0.170 4.178 4.350 -0.003 0.000 0.197 186 E C 2.192 178.891 176.600 0.165 0.000 0.998 186 E CA 1.028 57.516 56.400 0.145 0.000 0.830 186 E CB -0.010 29.760 29.700 0.116 0.000 0.751 186 E HN 0.603 nan 8.360 nan 0.000 0.491 187 N N -0.233 118.568 118.700 0.168 0.000 2.166 187 N HA -0.149 4.590 4.740 -0.003 0.000 0.186 187 N C 0.512 176.141 175.510 0.198 0.000 1.019 187 N CA 0.175 53.318 53.050 0.155 0.000 0.856 187 N CB 0.084 38.655 38.487 0.140 0.000 0.993 187 N HN 0.097 nan 8.380 nan 0.000 0.426 188 W N 1.679 123.052 121.300 0.122 0.000 2.112 188 W HA 0.300 4.958 4.660 -0.003 0.000 0.349 188 W C 1.080 177.681 176.519 0.137 0.000 1.289 188 W CA 0.906 58.349 57.345 0.163 0.000 1.256 188 W CB -0.023 29.603 29.460 0.276 0.000 1.148 188 W HN 0.334 nan 8.180 nan 0.000 0.590 189 G N 3.172 111.270 108.800 -1.169 0.000 2.595 189 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.382 189 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.382 189 G C 0.075 174.792 174.900 -0.305 0.000 1.327 189 G CA 0.143 44.656 45.100 -0.979 0.000 0.916 189 G HN 0.974 nan 8.290 nan 0.000 0.547 190 N N 1.176 119.806 118.700 -0.117 0.000 2.543 190 N HA 0.058 4.796 4.740 -0.003 0.000 0.289 190 N C 0.873 176.448 175.510 0.110 0.000 1.223 190 N CA 0.985 54.029 53.050 -0.009 0.000 1.080 190 N CB -0.741 37.771 38.487 0.041 0.000 1.450 190 N HN 0.765 nan 8.380 nan 0.000 0.501 191 K N 1.599 122.056 120.400 0.094 0.000 3.117 191 K HA -0.229 4.089 4.320 -0.003 0.000 0.269 191 K C 0.709 177.477 176.600 0.280 0.000 1.098 191 K CA 0.771 57.161 56.287 0.173 0.000 0.785 191 K CB -1.467 31.133 32.500 0.166 0.000 1.242 191 K HN 0.833 nan 8.250 nan 0.000 0.491 192 G N -1.942 107.010 108.800 0.253 0.000 2.268 192 G HA2 -0.342 3.617 3.960 -0.003 0.000 0.240 192 G HA3 -0.342 3.617 3.960 -0.003 0.000 0.240 192 G C -0.094 174.902 174.900 0.159 0.000 1.010 192 G CA 0.431 45.676 45.100 0.240 0.000 0.618 192 G HN 0.269 nan 8.290 nan 0.000 0.516 193 Y N -0.008 120.394 120.300 0.169 0.000 2.458 193 Y HA 0.819 5.366 4.550 -0.004 0.000 0.322 193 Y C 0.661 176.617 175.900 0.093 0.000 1.259 193 Y CA -0.521 57.662 58.100 0.138 0.000 1.302 193 Y CB 1.363 39.879 38.460 0.093 0.000 1.314 193 Y HN 0.335 nan 8.280 nan 0.000 0.509 194 I N 1.228 121.899 120.570 0.169 0.000 2.722 194 I HA 0.324 4.492 4.170 -0.003 0.000 0.292 194 I C -2.167 173.888 176.117 -0.104 0.000 1.267 194 I CA -0.886 60.269 61.300 -0.242 0.000 1.036 194 I CB 1.316 38.935 38.000 -0.635 0.000 1.281 194 I HN 0.327 nan 8.210 nan 0.000 0.423 195 L N 7.470 128.612 121.223 -0.135 0.000 2.275 195 L HA 0.538 4.877 4.340 -0.003 0.000 0.288 195 L C -0.261 176.679 176.870 0.117 0.000 1.046 195 L CA 0.197 55.060 54.840 0.039 0.000 0.805 195 L CB 1.268 43.246 42.059 -0.135 0.000 1.193 195 L HN 0.552 nan 8.230 nan 0.000 0.426 196 M N 2.157 121.939 119.600 0.304 0.000 2.528 196 M HA 0.648 5.126 4.480 -0.003 0.000 0.321 196 M C 0.202 176.772 176.300 0.450 0.000 1.153 196 M CA -0.819 54.723 55.300 0.403 0.000 0.951 196 M CB 1.885 34.735 32.600 0.416 0.000 1.705 196 M HN 0.656 nan 8.290 nan 0.000 0.451 197 A N 2.544 125.610 122.820 0.409 0.000 2.567 197 A HA 0.185 4.503 4.320 -0.003 0.000 0.240 197 A C -0.121 177.643 177.584 0.301 0.000 1.053 197 A CA 0.533 52.746 52.037 0.294 0.000 0.755 197 A CB 0.023 19.192 19.000 0.282 0.000 0.978 197 A HN 0.882 nan 8.150 nan 0.000 0.507 198 R N 1.864 122.408 120.500 0.073 0.000 2.711 198 R HA 0.401 4.739 4.340 -0.003 0.000 0.284 198 R C 0.336 176.614 176.300 -0.037 0.000 0.968 198 R CA -0.210 55.847 56.100 -0.070 0.000 0.924 198 R CB 0.532 30.437 30.300 -0.659 0.000 1.162 198 R HN 0.960 nan 8.270 nan 0.000 0.465 199 N N 1.601 120.321 118.700 0.033 0.000 2.693 199 N HA -0.224 4.515 4.740 -0.003 0.000 0.249 199 N C -0.846 174.667 175.510 0.006 0.000 1.119 199 N CA 0.739 53.794 53.050 0.009 0.000 0.717 199 N CB -0.429 38.019 38.487 -0.064 0.000 1.071 199 N HN 0.507 nan 8.380 nan 0.000 0.555 200 K N 1.077 121.502 120.400 0.042 0.000 3.016 200 K HA 0.151 4.470 4.320 -0.003 0.000 0.226 200 K C -0.173 176.478 176.600 0.086 0.000 1.245 200 K CA -0.363 55.925 56.287 0.001 0.000 1.174 200 K CB 0.174 32.617 32.500 -0.094 0.000 1.572 200 K HN 0.186 nan 8.250 nan 0.000 0.462 201 N N 1.838 120.585 118.700 0.078 0.000 2.740 201 N HA -0.243 4.495 4.740 -0.003 0.000 0.248 201 N C -0.802 174.779 175.510 0.118 0.000 1.062 201 N CA 0.993 54.097 53.050 0.090 0.000 0.704 201 N CB -1.502 37.038 38.487 0.088 0.000 0.968 201 N HN 0.670 nan 8.380 nan 0.000 0.547 202 N N -1.472 117.312 118.700 0.140 0.000 2.671 202 N HA -0.221 4.518 4.740 -0.003 0.000 0.261 202 N C -0.138 175.469 175.510 0.163 0.000 1.053 202 N CA 0.986 54.126 53.050 0.150 0.000 0.732 202 N CB -0.852 37.695 38.487 0.100 0.000 0.887 202 N HN 0.615 nan 8.380 nan 0.000 0.546 203 A N 1.302 124.258 122.820 0.227 0.000 2.524 203 A HA 0.393 4.712 4.320 -0.003 0.000 0.250 203 A C 1.741 179.451 177.584 0.210 0.000 1.078 203 A CA 0.433 52.627 52.037 0.262 0.000 0.761 203 A CB -0.118 19.125 19.000 0.405 0.000 1.012 203 A HN 1.399 nan 8.150 nan 0.000 0.500 204 c N 0.803 119.497 118.600 0.156 0.000 4.326 204 c HA -0.164 4.404 4.570 -0.003 0.000 0.284 204 c C 1.693 175.822 174.090 0.063 0.000 1.419 204 c CA 0.790 57.187 56.329 0.113 0.000 1.920 204 c CB -2.281 40.329 42.510 0.166 0.000 1.306 204 c HN 2.831 nan 8.230 nan 0.000 0.786 205 G N -0.296 108.543 108.800 0.066 0.000 2.225 205 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.267 205 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.267 205 G C 0.531 175.429 174.900 -0.004 0.000 1.024 205 G CA 0.568 45.687 45.100 0.031 0.000 0.784 205 G HN 1.213 nan 8.290 nan 0.000 0.507 206 I N 0.129 120.697 120.570 -0.004 0.000 2.300 206 I HA 0.006 4.175 4.170 -0.003 0.000 0.252 206 I C 2.323 178.334 176.117 -0.175 0.000 1.119 206 I CA 2.801 64.035 61.300 -0.111 0.000 1.384 206 I CB 0.024 37.926 38.000 -0.164 0.000 1.062 206 I HN 0.676 nan 8.210 nan 0.000 0.426 207 A N -0.715 122.047 122.820 -0.096 0.000 2.574 207 A HA 0.279 4.597 4.320 -0.003 0.000 0.283 207 A C 1.365 178.927 177.584 -0.036 0.000 1.270 207 A CA -0.169 51.816 52.037 -0.086 0.000 0.945 207 A CB -0.600 18.378 19.000 -0.037 0.000 1.127 207 A HN 0.383 nan 8.150 nan 0.000 0.522 208 N N -0.581 118.100 118.700 -0.031 0.000 2.424 208 N HA 0.122 4.860 4.740 -0.003 0.000 0.178 208 N C -0.101 175.391 175.510 -0.031 0.000 1.060 208 N CA 0.695 53.733 53.050 -0.020 0.000 0.901 208 N CB 0.419 38.900 38.487 -0.010 0.000 0.979 208 N HN 0.372 nan 8.380 nan 0.000 0.451 209 L N -0.034 121.167 121.223 -0.038 0.000 2.559 209 L HA 0.504 4.842 4.340 -0.003 0.000 0.276 209 L C -1.101 175.751 176.870 -0.030 0.000 1.457 209 L CA -0.292 54.521 54.840 -0.044 0.000 0.708 209 L CB 0.304 42.336 42.059 -0.045 0.000 0.987 209 L HN -0.126 nan 8.230 nan 0.000 0.518 210 A N 0.715 123.525 122.820 -0.017 0.000 2.312 210 A HA 0.971 5.289 4.320 -0.003 0.000 0.328 210 A C -0.125 177.500 177.584 0.069 0.000 1.158 210 A CA 0.330 52.376 52.037 0.014 0.000 0.821 210 A CB 1.135 20.125 19.000 -0.015 0.000 1.170 210 A HN 0.684 nan 8.150 nan 0.000 0.490 211 S N -0.258 115.527 115.700 0.141 0.000 2.595 211 S HA 0.808 5.276 4.470 -0.003 0.000 0.270 211 S C -0.905 173.874 174.600 0.298 0.000 1.145 211 S CA -0.644 57.653 58.200 0.161 0.000 0.825 211 S CB 0.737 64.031 63.200 0.157 0.000 1.107 211 S HN 1.784 nan 8.310 nan 0.000 0.461 212 F N -1.443 118.563 119.950 0.092 0.000 2.613 212 F HA 0.936 5.457 4.527 -0.009 0.000 0.310 212 F C -3.212 172.338 175.800 -0.417 0.000 1.085 212 F CA -2.317 55.615 58.000 -0.113 0.000 0.945 212 F CB 1.388 40.349 39.000 -0.066 0.000 1.298 212 F HN 0.500 nan 8.300 nan 0.000 0.455 213 P HA 0.302 nan 4.420 nan 0.000 0.282 213 P C -1.540 175.662 177.300 -0.163 0.000 1.259 213 P CA -0.502 62.162 63.100 -0.726 0.000 0.826 213 P CB 2.001 33.116 31.700 -0.974 0.000 1.064 214 K N 1.684 122.008 120.400 -0.126 0.000 2.110 214 K HA 0.675 4.993 4.320 -0.003 0.000 0.263 214 K C 0.083 176.659 176.600 -0.040 0.000 0.975 214 K CA -0.586 55.686 56.287 -0.024 0.000 0.895 214 K CB 1.544 34.019 32.500 -0.041 0.000 1.060 214 K HN 0.531 nan 8.250 nan 0.000 0.448 215 M N 0.000 119.588 119.600 -0.021 0.000 2.572 215 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 215 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 215 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 215 M HN 0.000 nan 8.290 nan 0.000 0.411