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 1i6o_1_A DATA FIRST_RESID 3 DATA SEQUENCE DIDTLISNNA LWSKXLVEED PGFFEKLAQA QKPRFLWIGC SDSRVPAERL DATA SEQUENCE TGLEPGELFV HRNVANLVIH TDLNCLSVVQ YAVDVLEVEH IIICGHYGCG DATA SEQUENCE GVQAAVENPE LGLINNWLLH IRDIWFKHSS LLGEXPQERR LDTLCELNVX DATA SEQUENCE EQVYNLGHST IXQSAWKRGQ KVTIHGWAYG IHDGLLRDLD VTATNRETLE DATA SEQUENCE QRYRHGISNL KLK 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.292 176.300 -0.013 0.000 2.045 3 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 3 D CB 0.000 40.794 40.800 -0.009 0.000 0.688 4 I N 0.896 121.459 120.570 -0.012 0.000 2.118 4 I HA -0.223 3.947 4.170 -0.001 0.000 0.241 4 I C 1.467 177.579 176.117 -0.008 0.000 1.070 4 I CA 1.823 63.116 61.300 -0.012 0.000 1.327 4 I CB -1.177 36.817 38.000 -0.010 0.000 1.034 4 I HN 0.470 nan 8.210 nan 0.000 0.405 5 D N 0.326 120.723 120.400 -0.005 0.000 2.133 5 D HA -0.183 4.457 4.640 -0.001 0.000 0.195 5 D C 2.031 178.331 176.300 -0.000 0.000 0.997 5 D CA 1.915 55.914 54.000 -0.002 0.000 0.840 5 D CB -0.541 40.258 40.800 -0.001 0.000 0.947 5 D HN 0.337 nan 8.370 nan 0.000 0.452 6 T N 1.853 116.405 114.554 -0.003 0.000 2.720 6 T HA -0.110 4.239 4.350 -0.001 0.000 0.268 6 T C 2.278 176.975 174.700 -0.004 0.000 1.037 6 T CA 0.627 62.725 62.100 -0.003 0.000 1.144 6 T CB -0.334 68.530 68.868 -0.008 0.000 0.864 6 T HN 0.163 nan 8.240 nan 0.000 0.444 7 L N 0.557 121.774 121.223 -0.010 0.000 2.012 7 L HA -0.098 4.242 4.340 -0.001 0.000 0.210 7 L C 2.553 179.422 176.870 -0.001 0.000 1.073 7 L CA 1.115 55.946 54.840 -0.017 0.000 0.748 7 L CB -0.740 41.304 42.059 -0.025 0.000 0.891 7 L HN 0.247 nan 8.230 nan 0.000 0.431 8 I N -0.379 120.195 120.570 0.006 0.000 2.361 8 I HA -0.221 3.948 4.170 -0.001 0.000 0.251 8 I C 2.639 178.776 176.117 0.033 0.000 1.133 8 I CA 1.277 62.589 61.300 0.020 0.000 1.413 8 I CB -1.007 37.003 38.000 0.015 0.000 1.073 8 I HN 0.212 nan 8.210 nan 0.000 0.424 9 S N 1.214 116.930 115.700 0.026 0.000 2.355 9 S HA -0.104 4.365 4.470 -0.001 0.000 0.222 9 S C 1.735 176.366 174.600 0.051 0.000 1.031 9 S CA 1.011 59.230 58.200 0.032 0.000 0.993 9 S CB -0.258 62.954 63.200 0.021 0.000 0.859 9 S HN 0.478 nan 8.310 nan 0.000 0.453 10 N N 2.214 120.940 118.700 0.042 0.000 2.104 10 N HA -0.141 4.598 4.740 -0.001 0.000 0.190 10 N C 1.595 177.179 175.510 0.124 0.000 1.024 10 N CA 0.933 54.018 53.050 0.058 0.000 0.853 10 N CB -0.796 37.696 38.487 0.009 0.000 1.008 10 N HN 0.501 nan 8.380 nan 0.000 0.424 11 N N 1.260 120.023 118.700 0.105 0.000 2.120 11 N HA -0.113 4.626 4.740 -0.001 0.000 0.188 11 N C 1.625 177.291 175.510 0.261 0.000 1.024 11 N CA 1.276 54.446 53.050 0.199 0.000 0.852 11 N CB 0.046 38.604 38.487 0.118 0.000 1.003 11 N HN 0.152 nan 8.380 nan 0.000 0.424 12 A N 1.910 124.817 122.820 0.145 0.000 1.845 12 A HA -0.088 4.232 4.320 -0.001 0.000 0.215 12 A C 2.505 180.147 177.584 0.097 0.000 1.195 12 A CA 1.152 53.249 52.037 0.100 0.000 0.616 12 A CB -0.893 18.141 19.000 0.055 0.000 0.832 12 A HN 0.328 nan 8.150 nan 0.000 0.443 13 L N -2.483 118.801 121.223 0.102 0.000 1.989 13 L HA -0.221 4.118 4.340 -0.001 0.000 0.211 13 L C 2.579 179.515 176.870 0.110 0.000 1.071 13 L CA 1.921 56.810 54.840 0.082 0.000 0.749 13 L CB -0.792 41.313 42.059 0.077 0.000 0.890 13 L HN 0.765 nan 8.230 nan 0.000 0.431 14 W N 0.872 122.171 121.300 -0.001 0.000 2.318 14 W HA -0.303 4.357 4.660 -0.001 0.000 0.313 14 W C 2.977 179.515 176.519 0.032 0.000 1.221 14 W CA 2.098 59.442 57.345 -0.002 0.000 1.266 14 W CB -0.473 28.987 29.460 -0.001 0.000 1.150 14 W HN 0.073 nan 8.180 nan 0.000 0.496 15 S N 0.880 116.560 115.700 -0.034 0.000 2.353 15 S HA -0.150 4.319 4.470 -0.001 0.000 0.222 15 S C 1.324 175.779 174.600 -0.242 0.000 1.035 15 S CA 1.159 59.201 58.200 -0.263 0.000 1.025 15 S CB -0.679 62.498 63.200 -0.037 0.000 0.902 15 S HN 0.054 nan 8.310 nan 0.000 0.440 19 V N 1.003 120.905 119.914 -0.021 0.000 2.469 19 V HA -0.285 3.835 4.120 -0.001 0.000 0.251 19 V C 2.183 178.271 176.094 -0.011 0.000 1.064 19 V CA 2.584 64.891 62.300 0.012 0.000 1.066 19 V CB -0.335 31.426 31.823 -0.104 0.000 0.667 19 V HN 0.484 nan 8.190 nan 0.000 0.461 20 E N -0.341 119.833 120.200 -0.045 0.000 2.060 20 E HA -0.163 4.187 4.350 -0.001 0.000 0.189 20 E C 2.235 178.818 176.600 -0.029 0.000 0.974 20 E CA 0.781 57.160 56.400 -0.035 0.000 0.808 20 E CB 0.064 29.738 29.700 -0.043 0.000 0.768 20 E HN 0.522 nan 8.360 nan 0.000 0.453 21 E N 0.629 120.801 120.200 -0.047 0.000 2.046 21 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 21 E C 0.287 176.875 176.600 -0.019 0.000 0.982 21 E CA 0.889 57.264 56.400 -0.041 0.000 0.800 21 E CB 0.105 29.764 29.700 -0.068 0.000 0.756 21 E HN 0.153 nan 8.360 nan 0.000 0.449 22 D N -0.190 120.204 120.400 -0.011 0.000 2.400 22 D HA 0.099 4.739 4.640 -0.001 0.000 0.272 22 D C -2.086 174.277 176.300 0.106 0.000 1.220 22 D CA -1.877 52.149 54.000 0.044 0.000 0.897 22 D CB 1.218 42.053 40.800 0.060 0.000 1.134 22 D HN -0.137 nan 8.370 nan 0.000 0.507 23 P HA -0.005 nan 4.420 nan 0.000 0.236 23 P C 1.039 178.428 177.300 0.147 0.000 1.172 23 P CA 0.420 63.586 63.100 0.110 0.000 0.759 23 P CB 0.391 32.123 31.700 0.054 0.000 0.843 24 G N -1.130 107.753 108.800 0.138 0.000 2.762 24 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.209 24 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.209 24 G C 1.118 176.090 174.900 0.120 0.000 1.134 24 G CA -0.239 44.929 45.100 0.112 0.000 0.781 24 G HN 0.101 nan 8.290 nan 0.000 0.528 25 F N 1.666 121.605 119.950 -0.018 0.000 2.063 25 F HA -0.224 4.302 4.527 -0.001 0.000 0.297 25 F C 2.046 177.722 175.800 -0.206 0.000 1.099 25 F CA 1.867 59.771 58.000 -0.161 0.000 1.220 25 F CB -0.231 38.571 39.000 -0.330 0.000 0.972 25 F HN 0.149 nan 8.300 nan 0.000 0.487 26 F N 0.553 120.560 119.950 0.095 0.000 2.407 26 F HA -0.051 4.475 4.527 -0.001 0.000 0.299 26 F C 2.250 178.021 175.800 -0.048 0.000 1.097 26 F CA 1.212 59.216 58.000 0.006 0.000 1.422 26 F CB -0.717 38.336 39.000 0.089 0.000 1.067 26 F HN 0.074 nan 8.300 nan 0.000 0.539 27 E N 0.472 120.747 120.200 0.126 0.000 2.072 27 E HA -0.220 4.130 4.350 -0.001 0.000 0.191 27 E C 2.060 178.653 176.600 -0.012 0.000 0.985 27 E CA 0.959 57.395 56.400 0.060 0.000 0.801 27 E CB -0.229 29.503 29.700 0.053 0.000 0.750 27 E HN 0.352 nan 8.360 nan 0.000 0.452 28 K N 1.335 121.686 120.400 -0.081 0.000 2.044 28 K HA -0.186 4.134 4.320 -0.001 0.000 0.210 28 K C 2.163 178.680 176.600 -0.138 0.000 1.049 28 K CA 1.230 57.438 56.287 -0.132 0.000 0.927 28 K CB -0.109 32.253 32.500 -0.230 0.000 0.713 28 K HN 0.072 nan 8.250 nan 0.000 0.443 29 L N 0.289 121.393 121.223 -0.200 0.000 2.046 29 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 29 L C 2.661 179.515 176.870 -0.027 0.000 1.077 29 L CA 1.144 55.907 54.840 -0.129 0.000 0.747 29 L CB -0.674 41.300 42.059 -0.142 0.000 0.896 29 L HN 0.299 nan 8.230 nan 0.000 0.432 30 A N -0.311 122.513 122.820 0.007 0.000 1.948 30 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 30 A C 1.470 179.065 177.584 0.018 0.000 1.177 30 A CA 1.143 53.200 52.037 0.033 0.000 0.636 30 A CB -0.671 18.357 19.000 0.047 0.000 0.815 30 A HN 0.507 nan 8.150 nan 0.000 0.449 31 Q N 0.653 120.453 119.800 0.001 0.000 2.546 31 Q HA 0.363 4.703 4.340 -0.001 0.000 0.237 31 Q C 0.214 176.216 176.000 0.004 0.000 1.333 31 Q CA -0.153 55.650 55.803 0.001 0.000 0.877 31 Q CB -0.400 28.333 28.738 -0.009 0.000 1.629 31 Q HN 0.544 nan 8.270 nan 0.000 0.549 32 A N 3.273 126.102 122.820 0.014 0.000 2.520 32 A HA -0.147 4.172 4.320 -0.001 0.000 0.279 32 A C 0.083 177.676 177.584 0.015 0.000 1.031 32 A CA 0.504 52.553 52.037 0.021 0.000 0.943 32 A CB -0.009 19.005 19.000 0.023 0.000 0.899 32 A HN 0.488 nan 8.150 nan 0.000 0.508 33 Q N 2.034 121.846 119.800 0.020 0.000 2.341 33 Q HA 0.252 4.591 4.340 -0.001 0.000 0.268 33 Q C -0.451 175.568 176.000 0.031 0.000 1.013 33 Q CA -0.201 55.614 55.803 0.020 0.000 0.798 33 Q CB 1.566 30.315 28.738 0.019 0.000 1.253 33 Q HN 0.729 nan 8.270 nan 0.000 0.457 34 K N 3.528 123.936 120.400 0.013 0.000 2.412 34 K HA 0.212 4.532 4.320 -0.001 0.000 0.281 34 K C -2.207 174.410 176.600 0.027 0.000 1.027 34 K CA -1.332 54.955 56.287 -0.000 0.000 0.989 34 K CB 0.123 32.593 32.500 -0.049 0.000 0.935 34 K HN 0.238 nan 8.250 nan 0.000 0.475 35 P HA 0.043 nan 4.420 nan 0.000 0.269 35 P C 0.087 177.434 177.300 0.078 0.000 1.209 35 P CA -0.184 62.998 63.100 0.137 0.000 0.776 35 P CB 0.682 32.515 31.700 0.222 0.000 0.876 36 R N 1.327 121.896 120.500 0.116 0.000 2.334 36 R HA 0.277 4.617 4.340 -0.001 0.000 0.212 36 R C -0.092 176.013 176.300 -0.324 0.000 0.897 36 R CA 0.297 56.310 56.100 -0.145 0.000 1.056 36 R CB -0.093 30.052 30.300 -0.258 0.000 1.046 36 R HN 0.444 nan 8.270 nan 0.000 0.513 37 F N -0.012 120.041 119.950 0.171 0.000 2.563 37 F HA 0.417 4.944 4.527 -0.001 0.000 0.316 37 F C -0.243 175.707 175.800 0.251 0.000 1.076 37 F CA -1.557 56.574 58.000 0.217 0.000 0.921 37 F CB 1.407 40.541 39.000 0.222 0.000 1.209 37 F HN -0.306 nan 8.300 nan 0.000 0.462 38 L N 3.617 125.098 121.223 0.430 0.000 2.333 38 L HA 0.501 4.841 4.340 -0.001 0.000 0.280 38 L C -1.659 175.439 176.870 0.380 0.000 1.004 38 L CA -0.822 54.260 54.840 0.403 0.000 0.820 38 L CB 1.333 43.577 42.059 0.307 0.000 1.247 38 L HN 0.729 nan 8.230 nan 0.000 0.416 39 W N 8.143 129.546 121.300 0.172 0.000 2.417 39 W HA 0.502 5.161 4.660 -0.000 0.000 0.315 39 W C -1.582 174.998 176.519 0.102 0.000 1.045 39 W CA -0.912 56.495 57.345 0.102 0.000 1.221 39 W CB 1.514 31.017 29.460 0.072 0.000 1.309 39 W HN 0.438 nan 8.180 nan 0.000 0.453 40 I N 7.055 127.577 120.570 -0.081 0.000 2.359 40 I HA 0.404 4.574 4.170 -0.001 0.000 0.284 40 I C 0.657 176.716 176.117 -0.096 0.000 1.018 40 I CA -0.211 61.111 61.300 0.036 0.000 1.173 40 I CB 0.835 38.865 38.000 0.049 0.000 1.326 40 I HN 0.432 nan 8.210 nan 0.000 0.462 41 G N 4.219 113.089 108.800 0.117 0.000 3.140 41 G HA2 0.447 4.406 3.960 -0.001 0.000 0.271 41 G HA3 0.447 4.406 3.960 -0.001 0.000 0.271 41 G C -1.426 173.558 174.900 0.139 0.000 1.370 41 G CA -0.472 44.730 45.100 0.170 0.000 1.014 41 G HN 0.553 nan 8.290 nan 0.000 0.541 42 C N -0.267 119.128 119.300 0.157 0.000 2.405 42 C HA 0.557 5.017 4.460 -0.001 0.000 0.365 42 C C 2.202 177.223 174.990 0.052 0.000 1.233 42 C CA -0.039 59.052 59.018 0.121 0.000 2.230 42 C CB 0.762 28.635 27.740 0.223 0.000 2.443 42 C HN 0.680 nan 8.230 nan 0.000 0.556 43 S N 2.401 118.110 115.700 0.014 0.000 2.440 43 S HA -0.144 4.325 4.470 -0.001 0.000 0.238 43 S C 1.398 175.989 174.600 -0.016 0.000 1.010 43 S CA 1.584 59.766 58.200 -0.030 0.000 0.972 43 S CB -0.282 62.881 63.200 -0.063 0.000 0.774 43 S HN 0.845 nan 8.310 nan 0.000 0.501 44 D N 1.137 121.547 120.400 0.018 0.000 2.149 44 D HA -0.080 4.560 4.640 -0.001 0.000 0.198 44 D C 0.974 177.239 176.300 -0.059 0.000 0.990 44 D CA 0.864 54.867 54.000 0.005 0.000 0.839 44 D CB -0.429 40.424 40.800 0.088 0.000 0.948 44 D HN 0.306 nan 8.370 nan 0.000 0.460 45 S N 0.141 115.789 115.700 -0.086 0.000 3.378 45 S HA -0.256 4.213 4.470 -0.001 0.000 0.365 45 S C 1.283 175.849 174.600 -0.056 0.000 0.951 45 S CA 0.041 58.206 58.200 -0.057 0.000 1.274 45 S CB -0.505 62.668 63.200 -0.044 0.000 0.915 45 S HN 0.179 nan 8.310 nan 0.000 0.513 46 R N 0.219 120.671 120.500 -0.079 0.000 2.083 46 R HA -0.029 4.311 4.340 -0.001 0.000 0.237 46 R C 0.878 177.196 176.300 0.030 0.000 1.137 46 R CA 1.545 57.650 56.100 0.008 0.000 0.951 46 R CB -0.481 29.862 30.300 0.071 0.000 0.851 46 R HN 0.466 nan 8.270 nan 0.000 0.434 47 V N 2.590 122.528 119.914 0.039 0.000 2.443 47 V HA 0.250 4.370 4.120 -0.001 0.000 0.293 47 V C -2.337 173.660 176.094 -0.162 0.000 1.021 47 V CA -2.132 60.109 62.300 -0.099 0.000 0.848 47 V CB 2.003 33.688 31.823 -0.231 0.000 0.998 47 V HN 0.015 nan 8.190 nan 0.000 0.424 48 P HA 0.020 nan 4.420 nan 0.000 0.263 48 P C 0.825 177.911 177.300 -0.356 0.000 1.175 48 P CA 0.427 63.392 63.100 -0.225 0.000 0.761 48 P CB 0.787 32.373 31.700 -0.190 0.000 0.794 49 A N 3.821 126.314 122.820 -0.546 0.000 1.908 49 A HA -0.238 4.081 4.320 -0.001 0.000 0.218 49 A C 1.863 179.053 177.584 -0.658 0.000 1.181 49 A CA 1.743 53.182 52.037 -0.997 0.000 0.627 49 A CB -0.944 16.986 19.000 -1.784 0.000 0.818 49 A HN 0.540 nan 8.150 nan 0.000 0.445 50 E N -0.479 119.461 120.200 -0.434 0.000 2.058 50 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 50 E C 2.140 178.605 176.600 -0.225 0.000 0.997 50 E CA 1.598 57.832 56.400 -0.277 0.000 0.801 50 E CB -0.299 29.291 29.700 -0.183 0.000 0.746 50 E HN 0.678 nan 8.360 nan 0.000 0.450 51 R N 0.198 120.566 120.500 -0.219 0.000 2.115 51 R HA -0.006 4.333 4.340 -0.001 0.000 0.226 51 R C 2.102 178.291 176.300 -0.184 0.000 1.100 51 R CA 0.702 56.698 56.100 -0.172 0.000 0.980 51 R CB -0.130 30.078 30.300 -0.154 0.000 0.875 51 R HN 0.189 nan 8.270 nan 0.000 0.445 52 L N 0.013 121.088 121.223 -0.248 0.000 2.056 52 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 52 L C 2.409 179.191 176.870 -0.147 0.000 1.078 52 L CA 1.847 56.553 54.840 -0.224 0.000 0.749 52 L CB -0.351 41.541 42.059 -0.278 0.000 0.901 52 L HN 0.399 nan 8.230 nan 0.000 0.433 53 T N -4.091 110.364 114.554 -0.166 0.000 3.065 53 T HA 0.183 4.533 4.350 -0.001 0.000 0.252 53 T C 1.361 175.992 174.700 -0.114 0.000 1.099 53 T CA 0.413 62.452 62.100 -0.102 0.000 1.063 53 T CB 0.387 69.190 68.868 -0.108 0.000 0.948 53 T HN 0.426 nan 8.240 nan 0.000 0.506 54 G N 1.426 110.152 108.800 -0.123 0.000 2.225 54 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.264 54 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.264 54 G C -0.214 174.634 174.900 -0.087 0.000 1.060 54 G CA 0.175 45.221 45.100 -0.090 0.000 0.833 54 G HN 0.638 nan 8.290 nan 0.000 0.498 55 L N -0.322 120.831 121.223 -0.117 0.000 2.334 55 L HA 0.555 4.895 4.340 -0.001 0.000 0.275 55 L C 0.748 177.579 176.870 -0.066 0.000 1.036 55 L CA -0.945 53.834 54.840 -0.101 0.000 0.807 55 L CB 1.264 43.231 42.059 -0.154 0.000 1.231 55 L HN 0.253 nan 8.230 nan 0.000 0.438 56 E N 2.968 123.150 120.200 -0.031 0.000 2.283 56 E HA 0.274 4.623 4.350 -0.001 0.000 0.267 56 E C -2.283 174.309 176.600 -0.013 0.000 1.045 56 E CA -1.852 54.541 56.400 -0.011 0.000 0.884 56 E CB 0.534 30.228 29.700 -0.010 0.000 1.106 56 E HN 0.336 nan 8.360 nan 0.000 0.408 57 P HA -0.135 nan 4.420 nan 0.000 0.264 57 P C 0.620 177.922 177.300 0.003 0.000 1.179 57 P CA 0.967 64.069 63.100 0.004 0.000 0.763 57 P CB 0.497 32.218 31.700 0.035 0.000 0.806 58 G N 2.755 111.578 108.800 0.038 0.000 2.225 58 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.254 58 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.254 58 G C 0.838 175.801 174.900 0.105 0.000 0.988 58 G CA 0.246 45.389 45.100 0.071 0.000 0.625 58 G HN 0.568 nan 8.290 nan 0.000 0.527 59 E N -0.368 119.889 120.200 0.095 0.000 2.435 59 E HA 0.296 4.646 4.350 -0.001 0.000 0.195 59 E C 0.680 177.421 176.600 0.236 0.000 1.029 59 E CA 0.221 56.713 56.400 0.154 0.000 0.865 59 E CB 0.278 30.046 29.700 0.115 0.000 0.833 59 E HN 0.479 nan 8.360 nan 0.000 0.510 60 L N 1.250 122.585 121.223 0.187 0.000 2.356 60 L HA 0.357 4.697 4.340 -0.001 0.000 0.277 60 L C -0.770 176.279 176.870 0.300 0.000 0.996 60 L CA -0.967 54.019 54.840 0.243 0.000 0.822 60 L CB 1.335 43.455 42.059 0.101 0.000 1.256 60 L HN -0.044 nan 8.230 nan 0.000 0.413 61 F N 4.027 124.094 119.950 0.194 0.000 2.394 61 F HA 0.617 5.143 4.527 -0.001 0.000 0.340 61 F C -0.295 175.630 175.800 0.208 0.000 1.105 61 F CA -0.371 57.736 58.000 0.178 0.000 1.124 61 F CB 1.316 40.427 39.000 0.185 0.000 1.145 61 F HN 0.019 nan 8.300 nan 0.000 0.505 62 V N 4.870 124.679 119.914 -0.175 0.000 2.876 62 V HA 0.359 4.478 4.120 -0.001 0.000 0.312 62 V C -1.446 174.617 176.094 -0.051 0.000 1.085 62 V CA -0.851 61.444 62.300 -0.009 0.000 0.945 62 V CB 1.947 33.778 31.823 0.013 0.000 1.017 62 V HN 0.803 nan 8.190 nan 0.000 0.428 63 H N 3.379 122.456 119.070 0.013 0.000 2.771 63 H HA 0.770 5.326 4.556 -0.001 0.000 0.361 63 H C -0.787 174.584 175.328 0.071 0.000 1.108 63 H CA -0.615 55.434 56.048 0.002 0.000 1.201 63 H CB 1.556 31.331 29.762 0.022 0.000 1.681 63 H HN 0.613 nan 8.280 nan 0.000 0.534 64 R N 3.404 123.515 120.500 -0.647 0.000 2.621 64 R HA 0.363 4.703 4.340 -0.001 0.000 0.284 64 R C -1.162 174.841 176.300 -0.495 0.000 0.998 64 R CA -1.025 54.840 56.100 -0.391 0.000 0.895 64 R CB 1.674 31.883 30.300 -0.151 0.000 1.195 64 R HN 0.908 nan 8.270 nan 0.000 0.450 65 N N -1.231 117.328 118.700 -0.235 0.000 2.853 65 N HA 0.235 4.975 4.740 -0.001 0.000 0.258 65 N C -1.211 174.296 175.510 -0.004 0.000 1.444 65 N CA -0.899 52.066 53.050 -0.142 0.000 0.837 65 N CB 0.964 39.485 38.487 0.057 0.000 1.489 65 N HN 0.108 nan 8.380 nan 0.000 0.529 66 V N 0.485 120.364 119.914 -0.059 0.000 2.450 66 V HA 0.412 4.532 4.120 -0.001 0.000 0.281 66 V C 1.090 177.368 176.094 0.306 0.000 1.019 66 V CA 0.715 63.057 62.300 0.071 0.000 1.062 66 V CB -0.596 31.201 31.823 -0.045 0.000 0.979 66 V HN 1.222 nan 8.190 nan 0.000 0.477 67 A N 5.209 128.156 122.820 0.211 0.000 2.945 67 A HA -0.190 4.129 4.320 -0.001 0.000 0.251 67 A C 0.885 178.575 177.584 0.175 0.000 1.355 67 A CA 0.629 52.777 52.037 0.185 0.000 0.905 67 A CB -2.222 16.887 19.000 0.181 0.000 1.104 67 A HN 1.998 nan 8.150 nan 0.000 0.733 68 N N -1.577 117.235 118.700 0.187 0.000 2.678 68 N HA -0.201 4.539 4.740 -0.001 0.000 0.268 68 N C -0.220 175.371 175.510 0.135 0.000 1.010 68 N CA 1.442 54.583 53.050 0.152 0.000 0.784 68 N CB -1.677 36.866 38.487 0.093 0.000 0.905 68 N HN 0.880 nan 8.380 nan 0.000 0.552 69 L N -0.057 121.283 121.223 0.194 0.000 2.360 69 L HA 0.564 4.904 4.340 -0.001 0.000 0.271 69 L C 0.672 177.560 176.870 0.030 0.000 1.057 69 L CA -1.143 53.723 54.840 0.042 0.000 0.803 69 L CB 1.780 43.750 42.059 -0.148 0.000 1.207 69 L HN 0.026 nan 8.230 nan 0.000 0.445 70 V N 3.604 123.460 119.914 -0.096 0.000 2.383 70 V HA 0.308 4.428 4.120 -0.001 0.000 0.264 70 V C 0.165 176.106 176.094 -0.254 0.000 1.001 70 V CA -0.294 61.942 62.300 -0.107 0.000 0.828 70 V CB 0.979 32.761 31.823 -0.069 0.000 1.069 70 V HN 0.488 nan 8.190 nan 0.000 0.451 71 I N 3.497 123.856 120.570 -0.352 0.000 2.588 71 I HA 0.179 4.348 4.170 -0.001 0.000 0.283 71 I C 1.826 177.780 176.117 -0.272 0.000 1.119 71 I CA -0.351 60.638 61.300 -0.519 0.000 1.419 71 I CB 0.727 38.298 38.000 -0.716 0.000 1.394 71 I HN 0.599 nan 8.210 nan 0.000 0.562 72 H N 3.520 122.492 119.070 -0.163 0.000 2.394 72 H HA -0.144 4.411 4.556 -0.001 0.000 0.297 72 H C 1.669 176.953 175.328 -0.073 0.000 1.113 72 H CA 2.086 58.079 56.048 -0.092 0.000 1.277 72 H CB -0.358 29.367 29.762 -0.061 0.000 1.370 72 H HN 0.692 nan 8.280 nan 0.000 0.506 73 T N -1.622 112.963 114.554 0.051 0.000 3.215 73 T HA 0.098 4.447 4.350 -0.001 0.000 0.271 73 T C 0.058 174.769 174.700 0.019 0.000 1.012 73 T CA -0.418 61.701 62.100 0.033 0.000 0.899 73 T CB -0.045 68.853 68.868 0.050 0.000 1.089 73 T HN 0.014 nan 8.240 nan 0.000 0.552 74 D N 1.446 121.842 120.400 -0.007 0.000 2.411 74 D HA 0.203 4.843 4.640 -0.001 0.000 0.225 74 D C 1.083 177.406 176.300 0.039 0.000 1.156 74 D CA -0.819 53.209 54.000 0.047 0.000 0.874 74 D CB 0.772 41.615 40.800 0.071 0.000 1.034 74 D HN 0.034 nan 8.370 nan 0.000 0.502 75 L N 4.589 125.839 121.223 0.046 0.000 2.265 75 L HA -0.061 4.278 4.340 -0.001 0.000 0.215 75 L C 1.686 178.565 176.870 0.016 0.000 1.117 75 L CA 1.266 56.121 54.840 0.025 0.000 0.782 75 L CB -0.848 41.229 42.059 0.029 0.000 0.914 75 L HN 0.512 nan 8.230 nan 0.000 0.441 76 N N -0.760 117.964 118.700 0.039 0.000 2.028 76 N HA -0.248 4.492 4.740 -0.001 0.000 0.194 76 N C 2.107 177.555 175.510 -0.102 0.000 1.050 76 N CA 1.974 55.038 53.050 0.023 0.000 0.848 76 N CB -0.808 37.742 38.487 0.104 0.000 1.038 76 N HN 0.525 nan 8.380 nan 0.000 0.423 77 C N 1.009 120.206 119.300 -0.171 0.000 2.429 77 C HA 0.061 4.521 4.460 -0.001 0.000 0.277 77 C C 2.959 177.823 174.990 -0.210 0.000 1.262 77 C CA 0.320 59.072 59.018 -0.443 0.000 1.733 77 C CB -1.420 26.169 27.740 -0.251 0.000 2.010 77 C HN 0.513 nan 8.230 nan 0.000 0.483 78 L N 0.559 121.726 121.223 -0.093 0.000 2.131 78 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 78 L C 2.778 179.636 176.870 -0.020 0.000 1.092 78 L CA 1.710 56.520 54.840 -0.050 0.000 0.759 78 L CB -0.630 41.413 42.059 -0.027 0.000 0.903 78 L HN 0.358 nan 8.230 nan 0.000 0.435 79 S N -0.636 115.057 115.700 -0.012 0.000 2.383 79 S HA -0.115 4.355 4.470 -0.001 0.000 0.227 79 S C 2.028 176.684 174.600 0.093 0.000 1.026 79 S CA 0.947 59.167 58.200 0.032 0.000 0.981 79 S CB -0.058 63.154 63.200 0.019 0.000 0.818 79 S HN 0.161 nan 8.310 nan 0.000 0.472 80 V N 1.427 121.377 119.914 0.060 0.000 2.343 80 V HA -0.123 3.997 4.120 -0.001 0.000 0.247 80 V C 2.274 178.528 176.094 0.266 0.000 1.051 80 V CA 1.362 63.783 62.300 0.201 0.000 1.036 80 V CB -0.694 31.151 31.823 0.036 0.000 0.654 80 V HN 0.326 nan 8.190 nan 0.000 0.451 81 V N -0.313 119.660 119.914 0.098 0.000 2.358 81 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 81 V C 2.504 178.621 176.094 0.038 0.000 1.047 81 V CA 2.088 64.425 62.300 0.061 0.000 1.035 81 V CB -0.619 31.192 31.823 -0.019 0.000 0.658 81 V HN 0.540 nan 8.190 nan 0.000 0.452 82 Q N -0.632 119.191 119.800 0.038 0.000 2.084 82 Q HA -0.246 4.093 4.340 -0.001 0.000 0.202 82 Q C 2.222 178.244 176.000 0.038 0.000 0.978 82 Q CA 2.120 57.932 55.803 0.014 0.000 0.844 82 Q CB -0.337 28.413 28.738 0.021 0.000 0.898 82 Q HN 0.738 nan 8.270 nan 0.000 0.426 83 Y N 0.559 120.848 120.300 -0.017 0.000 2.181 83 Y HA -0.152 4.397 4.550 -0.001 0.000 0.288 83 Y C 2.159 177.965 175.900 -0.157 0.000 1.146 83 Y CA 1.912 59.982 58.100 -0.050 0.000 1.164 83 Y CB -0.416 38.059 38.460 0.024 0.000 0.982 83 Y HN 0.184 nan 8.280 nan 0.000 0.515 84 A N -0.971 121.809 122.820 -0.066 0.000 1.930 84 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 84 A C 2.268 179.719 177.584 -0.223 0.000 1.175 84 A CA 1.906 53.789 52.037 -0.257 0.000 0.627 84 A CB -1.127 17.885 19.000 0.020 0.000 0.815 84 A HN 0.331 nan 8.150 nan 0.000 0.443 85 V N 0.134 119.960 119.914 -0.146 0.000 2.331 85 V HA -0.122 3.997 4.120 -0.001 0.000 0.242 85 V C 1.933 177.926 176.094 -0.169 0.000 1.034 85 V CA 2.070 64.279 62.300 -0.152 0.000 1.027 85 V CB -0.595 31.142 31.823 -0.143 0.000 0.667 85 V HN 0.453 nan 8.190 nan 0.000 0.457 86 D N -0.414 119.888 120.400 -0.164 0.000 2.249 86 D HA -0.019 4.621 4.640 -0.001 0.000 0.205 86 D C 1.919 178.097 176.300 -0.204 0.000 0.962 86 D CA 0.916 54.824 54.000 -0.153 0.000 0.860 86 D CB 0.349 41.085 40.800 -0.107 0.000 0.955 86 D HN 0.337 nan 8.370 nan 0.000 0.505 87 V N 0.212 119.927 119.914 -0.332 0.000 2.690 87 V HA 0.060 4.180 4.120 -0.001 0.000 0.240 87 V C 2.331 178.151 176.094 -0.456 0.000 1.078 87 V CA 0.379 62.420 62.300 -0.432 0.000 1.102 87 V CB 0.028 31.433 31.823 -0.697 0.000 0.800 87 V HN 0.079 nan 8.190 nan 0.000 0.479 88 L N -0.377 120.503 121.223 -0.572 0.000 2.341 88 L HA 0.119 4.459 4.340 -0.001 0.000 0.214 88 L C 0.729 177.436 176.870 -0.271 0.000 1.115 88 L CA 0.639 55.219 54.840 -0.432 0.000 0.820 88 L CB -0.366 41.375 42.059 -0.530 0.000 0.944 88 L HN 0.441 nan 8.230 nan 0.000 0.452 89 E N 0.406 120.458 120.200 -0.248 0.000 2.271 89 E HA -0.166 4.184 4.350 -0.001 0.000 0.223 89 E C -0.039 176.466 176.600 -0.160 0.000 1.223 89 E CA 0.170 56.464 56.400 -0.177 0.000 0.704 89 E CB -1.613 28.000 29.700 -0.144 0.000 1.194 89 E HN 0.374 nan 8.360 nan 0.000 0.375 90 V N -2.121 117.698 119.914 -0.159 0.000 2.872 90 V HA -0.001 4.118 4.120 -0.001 0.000 0.307 90 V C 1.250 177.244 176.094 -0.167 0.000 1.072 90 V CA 0.374 62.593 62.300 -0.136 0.000 1.148 90 V CB 1.248 33.036 31.823 -0.058 0.000 0.954 90 V HN 0.278 nan 8.190 nan 0.000 0.490 91 E N 0.974 121.027 120.200 -0.245 0.000 2.340 91 E HA 0.159 4.509 4.350 -0.001 0.000 0.194 91 E C -0.031 176.262 176.600 -0.512 0.000 0.996 91 E CA 0.434 56.619 56.400 -0.359 0.000 0.869 91 E CB 0.182 29.637 29.700 -0.409 0.000 0.835 91 E HN 0.825 nan 8.360 nan 0.000 0.493 92 H N -0.489 118.506 119.070 -0.126 0.000 2.806 92 H HA 0.432 4.988 4.556 -0.001 0.000 0.367 92 H C -0.735 174.664 175.328 0.118 0.000 1.136 92 H CA -0.601 55.481 56.048 0.056 0.000 1.178 92 H CB 1.804 31.673 29.762 0.178 0.000 1.718 92 H HN -0.082 nan 8.280 nan 0.000 0.540 93 I N 4.065 124.780 120.570 0.241 0.000 2.466 93 I HA 0.315 4.485 4.170 -0.001 0.000 0.289 93 I C -0.320 175.839 176.117 0.071 0.000 1.026 93 I CA -0.496 60.886 61.300 0.138 0.000 1.078 93 I CB 1.907 39.931 38.000 0.040 0.000 1.249 93 I HN 0.277 nan 8.210 nan 0.000 0.429 94 I N 7.005 127.537 120.570 -0.064 0.000 2.389 94 I HA 0.436 4.606 4.170 -0.001 0.000 0.288 94 I C -0.417 175.397 176.117 -0.505 0.000 0.999 94 I CA -0.479 60.575 61.300 -0.409 0.000 1.129 94 I CB 1.909 39.450 38.000 -0.766 0.000 1.288 94 I HN 0.362 nan 8.210 nan 0.000 0.444 95 I N 5.871 126.199 120.570 -0.404 0.000 2.321 95 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 95 I C -0.484 175.421 176.117 -0.354 0.000 0.998 95 I CA -0.371 60.741 61.300 -0.314 0.000 1.227 95 I CB 1.502 39.422 38.000 -0.133 0.000 1.368 95 I HN 0.560 nan 8.210 nan 0.000 0.466 96 C N 5.755 124.802 119.300 -0.422 0.000 2.369 96 C HA 0.854 5.314 4.460 -0.001 0.000 0.322 96 C C 0.591 175.580 174.990 -0.002 0.000 1.258 96 C CA -0.120 58.773 59.018 -0.207 0.000 1.487 96 C CB 0.190 27.710 27.740 -0.366 0.000 2.165 96 C HN 0.947 nan 8.230 nan 0.000 0.483 97 G N 2.820 111.630 108.800 0.015 0.000 2.705 97 G HA2 0.793 4.752 3.960 -0.001 0.000 0.299 97 G HA3 0.793 4.752 3.960 -0.001 0.000 0.299 97 G C -1.292 173.540 174.900 -0.114 0.000 1.315 97 G CA -0.471 44.625 45.100 -0.007 0.000 1.045 97 G HN 1.069 nan 8.290 nan 0.000 0.517 98 H N -2.862 115.947 119.070 -0.435 0.000 3.029 98 H HA 0.489 5.045 4.556 -0.001 0.000 0.358 98 H C -1.691 173.359 175.328 -0.464 0.000 1.129 98 H CA -1.107 54.517 56.048 -0.706 0.000 1.230 98 H CB 0.783 30.012 29.762 -0.888 0.000 1.827 98 H HN 0.449 nan 8.280 nan 0.000 0.530 99 Y N 1.843 122.010 120.300 -0.222 0.000 2.610 99 Y HA 0.304 4.853 4.550 -0.001 0.000 0.332 99 Y C 1.749 177.554 175.900 -0.158 0.000 1.201 99 Y CA 1.388 59.395 58.100 -0.155 0.000 1.465 99 Y CB 0.896 39.329 38.460 -0.046 0.000 1.283 99 Y HN 1.186 nan 8.280 nan 0.000 0.563 100 G N 0.603 109.396 108.800 -0.012 0.000 2.175 100 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.244 100 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.244 100 G C 0.208 175.023 174.900 -0.142 0.000 0.982 100 G CA -0.427 44.660 45.100 -0.023 0.000 0.641 100 G HN 0.930 nan 8.290 nan 0.000 0.527 101 C N 1.883 120.940 119.300 -0.404 0.000 2.523 101 C HA 0.453 4.913 4.460 -0.001 0.000 0.406 101 C C 2.380 177.285 174.990 -0.142 0.000 1.449 101 C CA 1.088 59.822 59.018 -0.473 0.000 1.588 101 C CB -0.350 27.027 27.740 -0.605 0.000 2.514 101 C HN 1.077 nan 8.230 nan 0.000 0.606 102 G N 4.660 113.442 108.800 -0.030 0.000 2.422 102 G HA2 -0.025 3.935 3.960 -0.001 0.000 0.218 102 G HA3 -0.025 3.935 3.960 -0.001 0.000 0.218 102 G C 1.568 176.464 174.900 -0.008 0.000 1.146 102 G CA 0.987 46.084 45.100 -0.006 0.000 0.769 102 G HN 1.083 nan 8.290 nan 0.000 0.547 103 G N 0.497 109.306 108.800 0.015 0.000 2.421 103 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 103 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 103 G C 1.781 176.686 174.900 0.008 0.000 1.171 103 G CA 1.216 46.341 45.100 0.041 0.000 0.775 103 G HN 0.308 nan 8.290 nan 0.000 0.543 104 V N 0.574 120.468 119.914 -0.033 0.000 2.343 104 V HA -0.254 3.866 4.120 -0.001 0.000 0.247 104 V C 2.767 178.794 176.094 -0.111 0.000 1.051 104 V CA 2.361 64.623 62.300 -0.064 0.000 1.036 104 V CB -0.502 31.268 31.823 -0.089 0.000 0.654 104 V HN 0.519 nan 8.190 nan 0.000 0.451 105 Q N -0.144 119.595 119.800 -0.103 0.000 2.079 105 Q HA -0.183 4.157 4.340 -0.001 0.000 0.200 105 Q C 2.265 178.193 176.000 -0.121 0.000 0.974 105 Q CA 1.817 57.548 55.803 -0.121 0.000 0.840 105 Q CB -0.297 28.393 28.738 -0.080 0.000 0.898 105 Q HN 0.621 nan 8.270 nan 0.000 0.430 106 A N 0.649 123.425 122.820 -0.072 0.000 1.978 106 A HA -0.140 4.179 4.320 -0.001 0.000 0.220 106 A C 2.214 179.756 177.584 -0.070 0.000 1.170 106 A CA 1.645 53.650 52.037 -0.053 0.000 0.636 106 A CB -0.826 18.167 19.000 -0.013 0.000 0.810 106 A HN 0.561 nan 8.150 nan 0.000 0.448 107 A N -0.745 122.023 122.820 -0.086 0.000 1.930 107 A HA 0.071 4.391 4.320 -0.001 0.000 0.217 107 A C 2.216 179.667 177.584 -0.221 0.000 1.175 107 A CA 1.697 53.675 52.037 -0.098 0.000 0.627 107 A CB -0.688 18.271 19.000 -0.068 0.000 0.815 107 A HN 0.350 nan 8.150 nan 0.000 0.443 108 V N 0.131 119.817 119.914 -0.381 0.000 2.302 108 V HA -0.201 3.919 4.120 -0.001 0.000 0.243 108 V C 2.305 178.180 176.094 -0.365 0.000 1.036 108 V CA 2.048 63.957 62.300 -0.652 0.000 1.020 108 V CB -0.851 30.428 31.823 -0.907 0.000 0.657 108 V HN 0.631 nan 8.190 nan 0.000 0.453 109 E N 0.086 120.146 120.200 -0.233 0.000 2.204 109 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 109 E C 0.928 177.482 176.600 -0.077 0.000 0.989 109 E CA 0.701 57.025 56.400 -0.127 0.000 0.824 109 E CB -0.261 29.384 29.700 -0.092 0.000 0.756 109 E HN 0.705 nan 8.360 nan 0.000 0.477 110 N N 1.132 119.786 118.700 -0.076 0.000 2.740 110 N HA -0.105 4.635 4.740 -0.001 0.000 0.248 110 N C -2.409 173.095 175.510 -0.010 0.000 1.062 110 N CA -0.400 52.633 53.050 -0.028 0.000 0.704 110 N CB -0.288 38.199 38.487 -0.001 0.000 0.968 110 N HN 0.125 nan 8.380 nan 0.000 0.547 111 P HA 0.086 nan 4.420 nan 0.000 0.274 111 P C -0.767 176.536 177.300 0.004 0.000 1.231 111 P CA 0.209 63.306 63.100 -0.005 0.000 0.790 111 P CB 0.550 32.244 31.700 -0.009 0.000 0.951 112 E N 1.471 121.675 120.200 0.006 0.000 1.881 112 E HA 0.083 4.432 4.350 -0.001 0.000 0.264 112 E C 0.562 177.168 176.600 0.009 0.000 1.243 112 E CA -0.021 56.385 56.400 0.010 0.000 0.965 112 E CB -0.300 29.405 29.700 0.009 0.000 1.055 112 E HN 0.388 nan 8.360 nan 0.000 0.412 113 L N 1.803 123.033 121.223 0.012 0.000 2.585 113 L HA 0.251 4.591 4.340 -0.001 0.000 0.226 113 L C 1.145 178.023 176.870 0.013 0.000 1.113 113 L CA 0.085 54.932 54.840 0.011 0.000 0.876 113 L CB -0.131 41.936 42.059 0.013 0.000 1.072 113 L HN 0.705 nan 8.230 nan 0.000 0.468 114 G N 0.357 109.168 108.800 0.017 0.000 2.451 114 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.208 114 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.208 114 G C 0.163 175.080 174.900 0.028 0.000 1.248 114 G CA -0.135 44.976 45.100 0.018 0.000 0.989 114 G HN -0.051 nan 8.290 nan 0.000 0.559 115 L N 0.168 121.407 121.223 0.026 0.000 2.064 115 L HA -0.110 4.230 4.340 -0.001 0.000 0.216 115 L C 2.699 179.607 176.870 0.064 0.000 1.077 115 L CA 3.346 58.209 54.840 0.039 0.000 0.766 115 L CB -0.647 41.427 42.059 0.025 0.000 0.890 115 L HN 0.968 nan 8.230 nan 0.000 0.435 116 I N -0.040 120.561 120.570 0.051 0.000 2.399 116 I HA -0.336 3.833 4.170 -0.001 0.000 0.254 116 I C 2.075 178.275 176.117 0.139 0.000 1.146 116 I CA 1.653 63.002 61.300 0.081 0.000 1.412 116 I CB -0.716 37.306 38.000 0.037 0.000 1.076 116 I HN 0.463 nan 8.210 nan 0.000 0.432 117 N N 0.309 119.066 118.700 0.094 0.000 2.272 117 N HA -0.191 4.548 4.740 -0.001 0.000 0.185 117 N C 1.489 177.058 175.510 0.098 0.000 1.014 117 N CA 1.075 54.177 53.050 0.086 0.000 0.870 117 N CB -0.198 38.319 38.487 0.051 0.000 0.975 117 N HN 0.489 nan 8.380 nan 0.000 0.433 118 N N 0.480 119.249 118.700 0.115 0.000 2.084 118 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 118 N C 1.414 177.014 175.510 0.150 0.000 1.030 118 N CA 0.812 53.922 53.050 0.099 0.000 0.849 118 N CB -0.459 38.096 38.487 0.113 0.000 1.012 118 N HN 0.470 nan 8.380 nan 0.000 0.423 119 W N 2.391 123.730 121.300 0.065 0.000 2.338 119 W HA -0.073 4.587 4.660 -0.001 0.000 0.304 119 W C 1.611 178.217 176.519 0.144 0.000 1.212 119 W CA 0.794 58.226 57.345 0.145 0.000 1.264 119 W CB -0.222 29.299 29.460 0.101 0.000 1.142 119 W HN 0.028 nan 8.180 nan 0.000 0.512 120 L N 0.566 121.954 121.223 0.276 0.000 2.362 120 L HA -0.209 4.131 4.340 -0.001 0.000 0.219 120 L C 2.412 179.312 176.870 0.050 0.000 1.134 120 L CA 0.412 55.343 54.840 0.152 0.000 0.807 120 L CB -0.835 41.304 42.059 0.134 0.000 0.927 120 L HN -0.039 nan 8.230 nan 0.000 0.447 121 L N -0.883 120.329 121.223 -0.017 0.000 2.265 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.215 121 L C 2.630 179.424 176.870 -0.127 0.000 1.117 121 L CA 0.787 55.578 54.840 -0.080 0.000 0.782 121 L CB -0.706 41.262 42.059 -0.152 0.000 0.914 121 L HN 0.402 nan 8.230 nan 0.000 0.441 122 H N -0.364 118.668 119.070 -0.063 0.000 2.423 122 H HA -0.064 4.492 4.556 -0.001 0.000 0.297 122 H C 2.346 177.662 175.328 -0.020 0.000 1.075 122 H CA 1.438 57.430 56.048 -0.093 0.000 1.342 122 H CB 0.155 29.764 29.762 -0.255 0.000 1.395 122 H HN 0.396 nan 8.280 nan 0.000 0.530 123 I N 0.307 120.937 120.570 0.100 0.000 2.406 123 I HA -0.163 4.006 4.170 -0.001 0.000 0.249 123 I C 2.554 178.766 176.117 0.159 0.000 1.122 123 I CA 0.652 62.017 61.300 0.108 0.000 1.431 123 I CB -0.118 37.924 38.000 0.070 0.000 1.087 123 I HN 0.049 nan 8.210 nan 0.000 0.424 124 R N 0.797 121.388 120.500 0.152 0.000 2.120 124 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 124 R C 1.763 178.323 176.300 0.433 0.000 1.123 124 R CA 1.371 57.636 56.100 0.275 0.000 0.975 124 R CB -0.319 30.141 30.300 0.268 0.000 0.866 124 R HN 0.365 nan 8.270 nan 0.000 0.446 125 D N 0.692 121.256 120.400 0.273 0.000 2.123 125 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 125 D C 1.861 178.321 176.300 0.268 0.000 0.992 125 D CA 1.183 55.331 54.000 0.246 0.000 0.833 125 D CB -0.105 40.779 40.800 0.139 0.000 0.954 125 D HN 0.258 nan 8.370 nan 0.000 0.455 126 I N 0.110 120.837 120.570 0.260 0.000 2.252 126 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 126 I C 2.540 178.859 176.117 0.337 0.000 1.102 126 I CA 0.591 62.065 61.300 0.290 0.000 1.385 126 I CB -0.164 38.003 38.000 0.279 0.000 1.064 126 I HN 0.184 nan 8.210 nan 0.000 0.414 127 W N 1.873 123.224 121.300 0.084 0.000 2.335 127 W HA -0.269 4.391 4.660 -0.001 0.000 0.311 127 W C 2.053 178.490 176.519 -0.136 0.000 1.213 127 W CA 1.605 58.912 57.345 -0.064 0.000 1.274 127 W CB -0.371 28.969 29.460 -0.201 0.000 1.148 127 W HN 0.064 nan 8.180 nan 0.000 0.498 128 F N 0.955 120.983 119.950 0.131 0.000 2.367 128 F HA -0.075 4.452 4.527 -0.000 0.000 0.298 128 F C 2.548 178.300 175.800 -0.080 0.000 1.094 128 F CA 1.808 59.795 58.000 -0.022 0.000 1.409 128 F CB -0.728 38.306 39.000 0.057 0.000 1.064 128 F HN -0.212 nan 8.300 nan 0.000 0.528 129 K N -0.250 120.199 120.400 0.083 0.000 2.097 129 K HA -0.156 4.164 4.320 -0.001 0.000 0.206 129 K C 0.864 177.273 176.600 -0.319 0.000 1.049 129 K CA 1.404 57.612 56.287 -0.132 0.000 0.933 129 K CB -0.151 32.217 32.500 -0.220 0.000 0.717 129 K HN 0.283 nan 8.250 nan 0.000 0.442 130 H N 0.266 119.315 119.070 -0.035 0.000 2.503 130 H HA 0.102 4.658 4.556 -0.000 0.000 0.296 130 H C 1.451 176.650 175.328 -0.214 0.000 1.097 130 H CA 0.471 56.461 56.048 -0.096 0.000 1.055 130 H CB 0.607 30.324 29.762 -0.075 0.000 1.580 130 H HN 0.326 nan 8.280 nan 0.000 0.546 131 S N -0.316 115.275 115.700 -0.182 0.000 2.383 131 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 131 S C 2.129 176.607 174.600 -0.203 0.000 1.030 131 S CA 1.374 59.396 58.200 -0.298 0.000 1.002 131 S CB -0.077 62.998 63.200 -0.209 0.000 0.829 131 S HN 0.197 nan 8.310 nan 0.000 0.467 132 S N 2.220 117.853 115.700 -0.111 0.000 2.345 132 S HA 0.027 4.496 4.470 -0.001 0.000 0.220 132 S C 1.792 176.344 174.600 -0.081 0.000 1.031 132 S CA 1.143 59.295 58.200 -0.081 0.000 0.996 132 S CB -0.738 62.433 63.200 -0.048 0.000 0.882 132 S HN 0.482 nan 8.310 nan 0.000 0.445 133 L N 2.150 123.338 121.223 -0.059 0.000 1.989 133 L HA -0.062 4.277 4.340 -0.001 0.000 0.211 133 L C 1.962 178.777 176.870 -0.092 0.000 1.071 133 L CA 1.762 56.569 54.840 -0.054 0.000 0.749 133 L CB -0.844 41.203 42.059 -0.021 0.000 0.890 133 L HN 0.287 nan 8.230 nan 0.000 0.431 134 L N -0.591 120.542 121.223 -0.150 0.000 2.093 134 L HA -0.079 4.261 4.340 -0.001 0.000 0.208 134 L C 2.566 179.323 176.870 -0.187 0.000 1.085 134 L CA 1.074 55.790 54.840 -0.207 0.000 0.755 134 L CB -1.446 40.355 42.059 -0.430 0.000 0.904 134 L HN 0.492 nan 8.230 nan 0.000 0.435 135 G N 0.521 109.205 108.800 -0.193 0.000 2.480 135 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 135 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 135 G C 0.719 175.570 174.900 -0.081 0.000 1.200 135 G CA 0.609 45.627 45.100 -0.136 0.000 0.782 135 G HN 0.553 nan 8.290 nan 0.000 0.554 139 Q N 0.779 120.593 119.800 0.023 0.000 2.389 139 Q HA -0.234 4.106 4.340 -0.001 0.000 0.213 139 Q C 0.798 176.832 176.000 0.056 0.000 0.989 139 Q CA 1.918 57.753 55.803 0.052 0.000 0.891 139 Q CB 0.315 29.083 28.738 0.050 0.000 0.923 139 Q HN 0.573 nan 8.270 nan 0.000 0.455 140 E N -0.637 119.580 120.200 0.029 0.000 2.112 140 E HA -0.073 4.276 4.350 -0.001 0.000 0.190 140 E C 1.636 178.247 176.600 0.019 0.000 0.979 140 E CA 0.425 56.836 56.400 0.018 0.000 0.814 140 E CB 0.188 29.888 29.700 0.000 0.000 0.762 140 E HN 0.139 nan 8.360 nan 0.000 0.460 141 R N 0.859 121.369 120.500 0.016 0.000 2.310 141 R HA 0.145 4.484 4.340 -0.001 0.000 0.202 141 R C 1.714 178.045 176.300 0.052 0.000 0.933 141 R CA 0.229 56.335 56.100 0.011 0.000 1.054 141 R CB -0.086 30.207 30.300 -0.011 0.000 0.985 141 R HN 0.160 nan 8.270 nan 0.000 0.489 142 R N 0.134 120.690 120.500 0.094 0.000 2.075 142 R HA 0.011 4.351 4.340 -0.001 0.000 0.232 142 R C 2.180 178.625 176.300 0.242 0.000 1.126 142 R CA 0.998 57.207 56.100 0.182 0.000 0.963 142 R CB -0.299 30.171 30.300 0.283 0.000 0.858 142 R HN 0.118 nan 8.270 nan 0.000 0.435 143 L N 0.705 122.023 121.223 0.157 0.000 2.017 143 L HA -0.213 4.127 4.340 -0.001 0.000 0.208 143 L C 1.737 178.676 176.870 0.115 0.000 1.073 143 L CA 1.234 56.130 54.840 0.093 0.000 0.745 143 L CB -0.454 41.614 42.059 0.015 0.000 0.894 143 L HN 0.172 nan 8.230 nan 0.000 0.432 144 D N -0.702 119.778 120.400 0.132 0.000 2.144 144 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 144 D C 2.149 178.591 176.300 0.238 0.000 0.984 144 D CA 1.503 55.650 54.000 0.245 0.000 0.834 144 D CB -0.145 40.720 40.800 0.108 0.000 0.955 144 D HN 0.236 nan 8.370 nan 0.000 0.465 145 T N 0.953 115.593 114.554 0.143 0.000 2.821 145 T HA -0.107 4.243 4.350 -0.001 0.000 0.267 145 T C 1.847 176.600 174.700 0.088 0.000 1.046 145 T CA 0.373 62.532 62.100 0.099 0.000 1.139 145 T CB -0.210 68.688 68.868 0.050 0.000 0.871 145 T HN 0.040 nan 8.240 nan 0.000 0.454 146 L N 1.039 122.348 121.223 0.143 0.000 2.083 146 L HA 0.008 4.348 4.340 -0.001 0.000 0.209 146 L C 2.601 179.518 176.870 0.078 0.000 1.083 146 L CA 1.350 56.287 54.840 0.162 0.000 0.752 146 L CB -1.099 41.126 42.059 0.277 0.000 0.899 146 L HN 0.396 nan 8.230 nan 0.000 0.433 147 C N 0.005 119.333 119.300 0.047 0.000 2.429 147 C HA -0.155 4.305 4.460 -0.001 0.000 0.277 147 C C 2.580 177.537 174.990 -0.055 0.000 1.262 147 C CA 1.337 60.328 59.018 -0.045 0.000 1.733 147 C CB -0.825 26.839 27.740 -0.127 0.000 2.010 147 C HN 0.675 nan 8.230 nan 0.000 0.483 148 E N 0.356 120.555 120.200 -0.001 0.000 2.047 148 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 148 E C 2.151 178.747 176.600 -0.007 0.000 0.987 148 E CA 1.290 57.693 56.400 0.005 0.000 0.799 148 E CB -0.319 29.421 29.700 0.068 0.000 0.752 148 E HN 0.652 nan 8.360 nan 0.000 0.449 149 L N 1.362 122.568 121.223 -0.029 0.000 2.079 149 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 149 L C 2.415 179.299 176.870 0.023 0.000 1.081 149 L CA 1.095 55.888 54.840 -0.077 0.000 0.752 149 L CB -0.468 41.489 42.059 -0.171 0.000 0.896 149 L HN 0.168 nan 8.230 nan 0.000 0.433 150 N N -0.345 118.380 118.700 0.043 0.000 2.084 150 N HA -0.106 4.633 4.740 -0.001 0.000 0.190 150 N C 0.820 176.359 175.510 0.048 0.000 1.030 150 N CA 0.571 53.656 53.050 0.060 0.000 0.849 150 N CB -0.019 38.494 38.487 0.042 0.000 1.012 150 N HN -0.039 nan 8.380 nan 0.000 0.423 154 Q N 1.104 120.952 119.800 0.079 0.000 2.172 154 Q HA 0.048 4.387 4.340 -0.001 0.000 0.200 154 Q C 2.308 178.326 176.000 0.031 0.000 0.964 154 Q CA 1.031 56.845 55.803 0.018 0.000 0.855 154 Q CB -0.212 28.526 28.738 -0.001 0.000 0.918 154 Q HN 0.122 nan 8.270 nan 0.000 0.444 155 V N 0.388 120.345 119.914 0.072 0.000 2.307 155 V HA -0.254 3.866 4.120 -0.001 0.000 0.245 155 V C 2.053 178.205 176.094 0.095 0.000 1.045 155 V CA 1.631 63.976 62.300 0.074 0.000 1.024 155 V CB -0.721 31.166 31.823 0.106 0.000 0.651 155 V HN 0.223 nan 8.190 nan 0.000 0.449 156 Y N 1.982 122.252 120.300 -0.050 0.000 2.128 156 Y HA -0.240 4.310 4.550 -0.001 0.000 0.284 156 Y C 2.545 178.304 175.900 -0.234 0.000 1.154 156 Y CA 1.855 59.826 58.100 -0.215 0.000 1.149 156 Y CB -0.511 37.757 38.460 -0.319 0.000 0.976 156 Y HN 0.331 nan 8.280 nan 0.000 0.505 157 N N 0.115 118.813 118.700 -0.004 0.000 2.084 157 N HA -0.179 4.561 4.740 -0.001 0.000 0.190 157 N C 1.924 177.420 175.510 -0.024 0.000 1.030 157 N CA 1.422 54.475 53.050 0.006 0.000 0.849 157 N CB -0.942 37.489 38.487 -0.092 0.000 1.012 157 N HN 0.404 nan 8.380 nan 0.000 0.423 158 L N 1.016 122.206 121.223 -0.054 0.000 2.042 158 L HA -0.011 4.329 4.340 -0.001 0.000 0.210 158 L C 1.983 178.773 176.870 -0.134 0.000 1.076 158 L CA 1.932 56.725 54.840 -0.079 0.000 0.749 158 L CB -1.141 40.877 42.059 -0.068 0.000 0.893 158 L HN 0.171 nan 8.230 nan 0.000 0.432 159 G N -2.276 106.446 108.800 -0.130 0.000 2.443 159 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.219 159 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.219 159 G C 1.293 176.148 174.900 -0.076 0.000 1.131 159 G CA 0.848 45.877 45.100 -0.118 0.000 0.775 159 G HN 0.669 nan 8.290 nan 0.000 0.547 160 H N 0.102 119.092 119.070 -0.133 0.000 2.548 160 H HA 0.166 4.722 4.556 -0.001 0.000 0.265 160 H C 1.530 176.782 175.328 -0.126 0.000 0.969 160 H CA -0.058 55.897 56.048 -0.155 0.000 1.155 160 H CB 0.378 29.989 29.762 -0.252 0.000 1.394 160 H HN 0.403 nan 8.280 nan 0.000 0.570 161 S N 0.713 116.410 115.700 -0.005 0.000 2.568 161 S HA -0.074 4.396 4.470 -0.001 0.000 0.282 161 S C 1.856 176.410 174.600 -0.077 0.000 1.338 161 S CA 0.030 58.206 58.200 -0.041 0.000 1.045 161 S CB 1.368 64.530 63.200 -0.064 0.000 0.873 161 S HN 0.418 nan 8.310 nan 0.000 0.516 162 T N 1.215 115.729 114.554 -0.067 0.000 2.881 162 T HA -0.032 4.317 4.350 -0.001 0.000 0.270 162 T C 1.141 175.785 174.700 -0.093 0.000 1.068 162 T CA 0.726 62.785 62.100 -0.068 0.000 1.131 162 T CB -0.874 67.962 68.868 -0.054 0.000 0.871 162 T HN 0.616 nan 8.240 nan 0.000 0.479 166 S N 0.541 116.207 115.700 -0.057 0.000 2.446 166 S HA 0.178 4.647 4.470 -0.001 0.000 0.225 166 S C 1.871 176.450 174.600 -0.034 0.000 1.016 166 S CA 0.877 59.059 58.200 -0.030 0.000 0.943 166 S CB 0.138 63.312 63.200 -0.043 0.000 0.786 166 S HN 0.334 nan 8.310 nan 0.000 0.508 167 A N 1.324 124.078 122.820 -0.109 0.000 1.898 167 A HA 0.062 4.382 4.320 -0.001 0.000 0.216 167 A C 1.990 179.588 177.584 0.023 0.000 1.181 167 A CA 1.084 53.056 52.037 -0.109 0.000 0.620 167 A CB -1.093 17.762 19.000 -0.242 0.000 0.819 167 A HN 0.705 nan 8.150 nan 0.000 0.442 168 W N 0.359 121.637 121.300 -0.037 0.000 2.388 168 W HA -0.026 4.634 4.660 -0.001 0.000 0.294 168 W C 2.232 178.734 176.519 -0.028 0.000 1.212 168 W CA 1.142 58.466 57.345 -0.034 0.000 1.271 168 W CB -0.646 28.796 29.460 -0.029 0.000 1.126 168 W HN 0.424 nan 8.180 nan 0.000 0.535 169 K N 1.279 121.802 120.400 0.204 0.000 2.097 169 K HA -0.187 4.133 4.320 -0.001 0.000 0.206 169 K C 1.929 178.570 176.600 0.068 0.000 1.049 169 K CA 1.679 58.032 56.287 0.110 0.000 0.933 169 K CB -0.163 32.380 32.500 0.072 0.000 0.717 169 K HN 0.134 nan 8.250 nan 0.000 0.442 170 R N -0.803 119.731 120.500 0.056 0.000 2.319 170 R HA 0.104 4.443 4.340 -0.001 0.000 0.204 170 R C 0.869 177.190 176.300 0.035 0.000 0.954 170 R CA 0.724 56.842 56.100 0.030 0.000 1.066 170 R CB -0.028 30.277 30.300 0.009 0.000 0.991 170 R HN 0.267 nan 8.270 nan 0.000 0.486 171 G N 0.592 109.429 108.800 0.062 0.000 2.159 171 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.256 171 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.256 171 G C -0.094 174.840 174.900 0.057 0.000 0.977 171 G CA 0.356 45.487 45.100 0.052 0.000 0.652 171 G HN 0.561 nan 8.290 nan 0.000 0.531 172 Q N 0.421 120.263 119.800 0.069 0.000 2.364 172 Q HA 0.352 4.691 4.340 -0.001 0.000 0.267 172 Q C -0.013 176.047 176.000 0.099 0.000 0.999 172 Q CA -0.115 55.716 55.803 0.047 0.000 0.886 172 Q CB 0.336 29.077 28.738 0.005 0.000 1.243 172 Q HN 0.084 nan 8.270 nan 0.000 0.415 173 K N 3.525 123.948 120.400 0.038 0.000 2.250 173 K HA 0.282 4.601 4.320 -0.001 0.000 0.285 173 K C -1.229 175.375 176.600 0.008 0.000 1.097 173 K CA -0.187 56.119 56.287 0.032 0.000 0.913 173 K CB 0.596 33.081 32.500 -0.024 0.000 1.179 173 K HN 0.328 nan 8.250 nan 0.000 0.462 174 V N 2.060 122.052 119.914 0.129 0.000 2.686 174 V HA 0.361 4.481 4.120 -0.001 0.000 0.306 174 V C -0.204 176.010 176.094 0.200 0.000 1.065 174 V CA -0.890 61.450 62.300 0.067 0.000 0.894 174 V CB 2.180 33.996 31.823 -0.012 0.000 1.004 174 V HN 0.590 nan 8.190 nan 0.000 0.424 175 T N 5.896 120.448 114.554 -0.003 0.000 2.807 175 T HA 0.705 5.054 4.350 -0.001 0.000 0.279 175 T C -0.274 174.374 174.700 -0.087 0.000 0.993 175 T CA -0.266 61.834 62.100 -0.002 0.000 0.970 175 T CB 1.326 70.193 68.868 -0.002 0.000 0.950 175 T HN 0.708 nan 8.240 nan 0.000 0.441 176 I N 0.681 121.175 120.570 -0.127 0.000 2.441 176 I HA 0.663 4.833 4.170 -0.001 0.000 0.295 176 I C -0.641 175.263 176.117 -0.355 0.000 0.994 176 I CA -0.877 60.334 61.300 -0.149 0.000 1.144 176 I CB 1.553 39.560 38.000 0.011 0.000 1.314 176 I HN 0.548 nan 8.210 nan 0.000 0.445 177 H N 3.477 122.513 119.070 -0.057 0.000 2.797 177 H HA 0.620 5.176 4.556 -0.001 0.000 0.372 177 H C -0.566 174.627 175.328 -0.225 0.000 1.168 177 H CA -0.921 55.042 56.048 -0.142 0.000 1.163 177 H CB 2.497 32.027 29.762 -0.387 0.000 1.778 177 H HN 0.951 nan 8.280 nan 0.000 0.551 178 G N 1.286 110.119 108.800 0.054 0.000 2.675 178 G HA2 0.388 4.348 3.960 -0.001 0.000 0.297 178 G HA3 0.388 4.348 3.960 -0.001 0.000 0.297 178 G C -1.478 173.606 174.900 0.307 0.000 1.399 178 G CA -0.374 44.769 45.100 0.070 0.000 0.981 178 G HN 0.289 nan 8.290 nan 0.000 0.519 179 W N 0.594 121.886 121.300 -0.014 0.000 2.894 179 W HA 0.871 5.530 4.660 -0.001 0.000 0.345 179 W C 0.053 176.563 176.519 -0.016 0.000 1.152 179 W CA -1.570 55.778 57.345 0.004 0.000 1.089 179 W CB 2.302 31.763 29.460 0.001 0.000 1.454 179 W HN 0.862 nan 8.180 nan 0.000 0.589 180 A N 1.087 124.065 122.820 0.263 0.000 2.594 180 A HA 0.749 5.068 4.320 -0.001 0.000 0.296 180 A C -2.182 175.516 177.584 0.189 0.000 1.061 180 A CA -0.716 51.348 52.037 0.045 0.000 0.689 180 A CB 1.164 20.017 19.000 -0.245 0.000 1.280 180 A HN 0.795 nan 8.150 nan 0.000 0.406 181 Y N -0.569 119.782 120.300 0.085 0.000 2.588 181 Y HA 0.869 5.419 4.550 -0.001 0.000 0.343 181 Y C 0.113 176.232 175.900 0.364 0.000 1.065 181 Y CA -0.771 57.470 58.100 0.235 0.000 1.038 181 Y CB 1.047 39.624 38.460 0.195 0.000 1.297 181 Y HN 1.110 nan 8.280 nan 0.000 0.467 182 G N 1.087 110.232 108.800 0.576 0.000 2.454 182 G HA2 0.461 4.421 3.960 -0.001 0.000 0.329 182 G HA3 0.461 4.421 3.960 -0.001 0.000 0.329 182 G C -0.634 174.548 174.900 0.470 0.000 1.177 182 G CA -0.823 44.578 45.100 0.501 0.000 0.951 182 G HN 0.767 nan 8.290 nan 0.000 0.485 183 I N -0.200 120.584 120.570 0.356 0.000 2.928 183 I HA 0.055 4.225 4.170 -0.001 0.000 0.266 183 I C 2.014 178.152 176.117 0.035 0.000 1.234 183 I CA 0.741 62.159 61.300 0.198 0.000 1.483 183 I CB -0.252 37.786 38.000 0.062 0.000 1.097 183 I HN 0.574 nan 8.210 nan 0.000 0.455 184 H N -0.154 118.990 119.070 0.124 0.000 2.547 184 H HA 0.033 4.589 4.556 -0.001 0.000 0.272 184 H C 0.902 176.270 175.328 0.066 0.000 0.989 184 H CA 1.319 57.412 56.048 0.075 0.000 1.214 184 H CB -0.057 29.732 29.762 0.046 0.000 1.389 184 H HN 0.519 nan 8.280 nan 0.000 0.577 185 D N -4.159 116.348 120.400 0.179 0.000 2.412 185 D HA 0.085 4.725 4.640 -0.001 0.000 0.326 185 D C 1.524 177.882 176.300 0.096 0.000 1.209 185 D CA 0.409 54.477 54.000 0.113 0.000 0.876 185 D CB -0.406 40.452 40.800 0.098 0.000 1.344 185 D HN 0.121 nan 8.370 nan 0.000 0.503 186 G N 0.902 109.797 108.800 0.157 0.000 2.233 186 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.270 186 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.270 186 G C -0.095 174.839 174.900 0.057 0.000 1.011 186 G CA 0.573 45.731 45.100 0.097 0.000 0.762 186 G HN 0.511 nan 8.290 nan 0.000 0.511 187 L N 0.659 121.957 121.223 0.124 0.000 2.281 187 L HA 0.622 4.962 4.340 -0.001 0.000 0.285 187 L C 0.676 177.620 176.870 0.123 0.000 1.074 187 L CA -0.641 54.243 54.840 0.074 0.000 0.817 187 L CB 0.737 42.830 42.059 0.056 0.000 1.168 187 L HN 0.163 nan 8.230 nan 0.000 0.434 188 L N 5.597 126.836 121.223 0.027 0.000 2.416 188 L HA 0.327 4.667 4.340 -0.001 0.000 0.272 188 L C 0.397 177.217 176.870 -0.083 0.000 1.161 188 L CA 0.103 54.942 54.840 -0.001 0.000 0.845 188 L CB 0.394 42.324 42.059 -0.215 0.000 1.119 188 L HN 0.636 nan 8.230 nan 0.000 0.464 189 R N 2.245 122.742 120.500 -0.006 0.000 2.393 189 R HA 0.197 4.537 4.340 -0.001 0.000 0.315 189 R C -1.016 175.250 176.300 -0.057 0.000 0.952 189 R CA -0.767 55.328 56.100 -0.009 0.000 0.842 189 R CB 1.237 31.619 30.300 0.138 0.000 1.163 189 R HN 0.493 nan 8.270 nan 0.000 0.450 190 D N 5.147 125.473 120.400 -0.123 0.000 2.325 190 D HA 0.049 4.688 4.640 -0.001 0.000 0.251 190 D C 0.959 177.346 176.300 0.145 0.000 1.196 190 D CA -0.149 53.858 54.000 0.012 0.000 0.866 190 D CB 1.047 41.847 40.800 -0.000 0.000 1.101 190 D HN 0.616 nan 8.370 nan 0.000 0.476 191 L N 2.610 123.971 121.223 0.230 0.000 2.622 191 L HA -0.007 4.332 4.340 -0.001 0.000 0.233 191 L C 0.658 177.612 176.870 0.140 0.000 1.156 191 L CA 0.099 55.034 54.840 0.158 0.000 0.866 191 L CB -0.522 41.623 42.059 0.145 0.000 0.980 191 L HN 0.505 nan 8.230 nan 0.000 0.448 192 D N 0.442 120.950 120.400 0.181 0.000 2.697 192 D HA -0.148 4.491 4.640 -0.001 0.000 0.238 192 D C 0.439 176.818 176.300 0.131 0.000 1.152 192 D CA 0.841 54.933 54.000 0.152 0.000 0.666 192 D CB -0.623 40.236 40.800 0.097 0.000 1.037 192 D HN 0.227 nan 8.370 nan 0.000 0.423 193 V N -1.974 118.034 119.914 0.157 0.000 3.070 193 V HA 0.375 4.495 4.120 -0.001 0.000 0.345 193 V C 0.866 177.036 176.094 0.126 0.000 1.403 193 V CA -0.076 62.304 62.300 0.133 0.000 1.155 193 V CB 0.554 32.460 31.823 0.138 0.000 1.140 193 V HN 0.201 nan 8.190 nan 0.000 0.505 194 T N 3.359 117.995 114.554 0.136 0.000 2.831 194 T HA 0.537 4.887 4.350 -0.001 0.000 0.291 194 T C 0.330 175.046 174.700 0.027 0.000 0.981 194 T CA 1.180 63.327 62.100 0.077 0.000 1.174 194 T CB 0.628 69.607 68.868 0.185 0.000 0.929 194 T HN 0.992 nan 8.240 nan 0.000 0.532 195 A N 2.815 125.628 122.820 -0.011 0.000 2.386 195 A HA 0.687 5.007 4.320 -0.001 0.000 0.311 195 A C 0.952 178.485 177.584 -0.084 0.000 1.068 195 A CA -0.750 51.265 52.037 -0.038 0.000 0.743 195 A CB 1.347 20.371 19.000 0.040 0.000 1.258 195 A HN 0.798 nan 8.150 nan 0.000 0.429 196 T N -1.840 112.543 114.554 -0.285 0.000 3.003 196 T HA 0.310 4.660 4.350 -0.001 0.000 0.261 196 T C 0.245 174.304 174.700 -1.068 0.000 1.003 196 T CA 0.461 62.347 62.100 -0.357 0.000 0.917 196 T CB -0.552 68.192 68.868 -0.207 0.000 1.084 196 T HN 0.999 nan 8.240 nan 0.000 0.522 197 N N -0.099 117.705 118.700 -1.493 0.000 3.308 197 N HA 0.361 5.100 4.740 -0.001 0.000 0.276 197 N C 0.272 175.003 175.510 -1.299 0.000 1.533 197 N CA -1.088 50.842 53.050 -1.866 0.000 0.878 197 N CB 0.821 38.837 38.487 -0.786 0.000 1.566 197 N HN -0.164 nan 8.380 nan 0.000 0.546 198 R N 0.063 120.245 120.500 -0.530 0.000 2.070 198 R HA -0.033 4.307 4.340 -0.001 0.000 0.233 198 R C 1.184 177.455 176.300 -0.049 0.000 1.137 198 R CA 1.914 57.985 56.100 -0.047 0.000 0.945 198 R CB -0.354 30.010 30.300 0.107 0.000 0.845 198 R HN 0.672 nan 8.270 nan 0.000 0.430 199 E N -0.140 120.007 120.200 -0.087 0.000 2.051 199 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 199 E C 2.112 178.700 176.600 -0.020 0.000 0.991 199 E CA 1.909 58.291 56.400 -0.030 0.000 0.799 199 E CB -0.164 29.511 29.700 -0.041 0.000 0.748 199 E HN 0.497 nan 8.360 nan 0.000 0.449 200 T N 0.187 114.682 114.554 -0.098 0.000 2.915 200 T HA -0.126 4.223 4.350 -0.001 0.000 0.269 200 T C 1.958 176.664 174.700 0.010 0.000 1.071 200 T CA 0.677 62.743 62.100 -0.057 0.000 1.132 200 T CB -0.235 68.565 68.868 -0.115 0.000 0.878 200 T HN 0.021 nan 8.240 nan 0.000 0.479 201 L N 1.367 122.587 121.223 -0.006 0.000 2.012 201 L HA -0.066 4.273 4.340 -0.001 0.000 0.210 201 L C 2.577 179.601 176.870 0.258 0.000 1.073 201 L CA 1.876 56.792 54.840 0.127 0.000 0.748 201 L CB -0.593 41.555 42.059 0.148 0.000 0.891 201 L HN 0.099 nan 8.230 nan 0.000 0.431 202 E N -0.423 119.929 120.200 0.254 0.000 2.051 202 E HA -0.300 4.049 4.350 -0.001 0.000 0.192 202 E C 2.059 178.832 176.600 0.288 0.000 0.991 202 E CA 1.598 58.207 56.400 0.347 0.000 0.799 202 E CB -0.471 29.389 29.700 0.265 0.000 0.748 202 E HN 0.712 nan 8.360 nan 0.000 0.449 203 Q N 0.634 120.560 119.800 0.211 0.000 2.061 203 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 203 Q C 2.201 178.377 176.000 0.292 0.000 0.984 203 Q CA 1.246 57.193 55.803 0.240 0.000 0.846 203 Q CB 0.091 28.919 28.738 0.150 0.000 0.902 203 Q HN 0.065 nan 8.270 nan 0.000 0.421 204 R N -0.468 120.146 120.500 0.191 0.000 2.092 204 R HA -0.162 4.178 4.340 -0.001 0.000 0.231 204 R C 2.187 178.579 176.300 0.152 0.000 1.119 204 R CA 1.350 57.543 56.100 0.155 0.000 0.970 204 R CB -0.733 29.638 30.300 0.118 0.000 0.864 204 R HN 0.444 nan 8.270 nan 0.000 0.440 205 Y N 1.868 122.203 120.300 0.057 0.000 2.114 205 Y HA -0.228 4.321 4.550 -0.001 0.000 0.284 205 Y C 2.445 178.304 175.900 -0.069 0.000 1.143 205 Y CA 1.592 59.646 58.100 -0.076 0.000 1.135 205 Y CB -0.209 38.058 38.460 -0.322 0.000 0.980 205 Y HN -0.139 nan 8.280 nan 0.000 0.499 206 R N -0.916 119.564 120.500 -0.034 0.000 2.094 206 R HA -0.235 4.105 4.340 -0.001 0.000 0.239 206 R C 2.055 178.220 176.300 -0.226 0.000 1.137 206 R CA 2.304 58.319 56.100 -0.142 0.000 0.943 206 R CB -0.695 29.574 30.300 -0.052 0.000 0.850 206 R HN 0.499 nan 8.270 nan 0.000 0.433 207 H N -1.295 117.726 119.070 -0.081 0.000 2.389 207 H HA 0.021 4.577 4.556 -0.001 0.000 0.299 207 H C 2.073 177.338 175.328 -0.105 0.000 1.081 207 H CA 1.316 57.323 56.048 -0.069 0.000 1.345 207 H CB -0.455 29.291 29.762 -0.027 0.000 1.393 207 H HN 0.387 nan 8.280 nan 0.000 0.520 208 G N 1.226 110.012 108.800 -0.023 0.000 2.459 208 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.217 208 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.217 208 G C 1.528 176.322 174.900 -0.176 0.000 1.183 208 G CA 1.136 46.183 45.100 -0.088 0.000 0.776 208 G HN 0.212 nan 8.290 nan 0.000 0.552 209 I N 1.149 121.521 120.570 -0.331 0.000 2.202 209 I HA -0.114 4.056 4.170 -0.001 0.000 0.242 209 I C 2.959 178.968 176.117 -0.180 0.000 1.091 209 I CA 1.583 62.696 61.300 -0.311 0.000 1.368 209 I CB -1.227 36.526 38.000 -0.413 0.000 1.058 209 I HN 0.288 nan 8.210 nan 0.000 0.410 210 S N 1.490 117.091 115.700 -0.166 0.000 2.370 210 S HA -0.194 4.276 4.470 -0.001 0.000 0.226 210 S C 1.787 176.346 174.600 -0.068 0.000 1.033 210 S CA 1.718 59.850 58.200 -0.113 0.000 1.011 210 S CB -0.231 62.882 63.200 -0.144 0.000 0.852 210 S HN 0.424 nan 8.310 nan 0.000 0.457 211 N N 1.360 120.033 118.700 -0.045 0.000 2.244 211 N HA 0.048 4.788 4.740 -0.001 0.000 0.183 211 N C 1.720 177.212 175.510 -0.031 0.000 1.016 211 N CA 0.844 53.883 53.050 -0.018 0.000 0.866 211 N CB -0.557 37.936 38.487 0.010 0.000 0.980 211 N HN 0.423 nan 8.380 nan 0.000 0.430 212 L N 0.948 122.139 121.223 -0.054 0.000 2.083 212 L HA -0.099 4.241 4.340 -0.001 0.000 0.209 212 L C 1.495 178.335 176.870 -0.050 0.000 1.083 212 L CA 1.095 55.902 54.840 -0.055 0.000 0.752 212 L CB -0.242 41.765 42.059 -0.087 0.000 0.899 212 L HN 0.093 nan 8.230 nan 0.000 0.433 213 K N -0.005 120.361 120.400 -0.056 0.000 2.611 213 K HA 0.007 4.326 4.320 -0.001 0.000 0.193 213 K C 1.296 177.876 176.600 -0.034 0.000 1.026 213 K CA 0.381 56.641 56.287 -0.045 0.000 1.063 213 K CB 0.187 32.660 32.500 -0.046 0.000 0.839 213 K HN 0.377 nan 8.250 nan 0.000 0.505 214 L N -0.888 120.317 121.223 -0.029 0.000 2.806 214 L HA 0.158 4.497 4.340 -0.001 0.000 0.242 214 L C 0.863 177.722 176.870 -0.018 0.000 1.068 214 L CA -0.088 54.740 54.840 -0.021 0.000 0.923 214 L CB 0.362 42.413 42.059 -0.014 0.000 1.364 214 L HN -0.009 nan 8.230 nan 0.000 0.511 215 K N 0.000 120.388 120.400 -0.020 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 215 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 215 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543