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 3aa1_1_B DATA FIRST_RESID 2 DATA SEQUENCE SDQQLDCALD LMRRLPPQQI EKNLSDLIDL VPSLCEDLLS SVDQPLKIAR DATA SEQUENCE DKVVGKDYLL CDYNRDGDSY RSPWSNKYDP PLEDGAMPSA RLRKLEVEAN DATA SEQUENCE NAFDQYRDLY FEGGVSSVYL WDLDHGFAGV ILIKKAGDGS KKIKGCWDSI DATA SEQUENCE HVVEVQEKSS GRTAHYKLTS TVMLWLQTNK TGSGTMNLGG SLTRQMEKDE DATA SEQUENCE TVSDSSPHIA NIGRLVEDME NKIRSTLNEI YFGKTKDIVN GLR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.202 58.200 0.003 0.000 1.107 2 S CB 0.000 63.202 63.200 0.003 0.000 0.593 3 D N 1.670 122.070 120.400 0.001 0.000 2.323 3 D HA 0.190 4.830 4.640 -0.001 0.000 0.209 3 D C 0.804 177.104 176.300 -0.000 0.000 0.973 3 D CA 0.508 54.508 54.000 -0.000 0.000 0.874 3 D CB 0.015 40.815 40.800 -0.000 0.000 0.930 3 D HN 0.250 nan 8.370 nan 0.000 0.521 4 Q N 0.635 120.435 119.800 0.000 0.000 2.369 4 Q HA -0.043 4.297 4.340 -0.001 0.000 0.295 4 Q C 1.182 177.181 176.000 -0.001 0.000 1.075 4 Q CA 0.614 56.417 55.803 -0.000 0.000 0.941 4 Q CB 0.526 29.265 28.738 0.001 0.000 1.260 4 Q HN 0.198 nan 8.270 nan 0.000 0.417 5 Q N 1.267 121.066 119.800 -0.002 0.000 2.112 5 Q HA -0.222 4.118 4.340 -0.001 0.000 0.206 5 Q C 1.476 177.474 176.000 -0.003 0.000 0.987 5 Q CA 1.334 57.135 55.803 -0.003 0.000 0.858 5 Q CB -0.160 28.575 28.738 -0.005 0.000 0.905 5 Q HN 0.590 nan 8.270 nan 0.000 0.420 6 L N 1.246 122.468 121.223 -0.002 0.000 2.093 6 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 6 L C 1.484 178.354 176.870 0.001 0.000 1.085 6 L CA 1.862 56.701 54.840 -0.002 0.000 0.755 6 L CB -0.445 41.614 42.059 -0.000 0.000 0.904 6 L HN 0.092 nan 8.230 nan 0.000 0.435 7 D N -1.023 119.378 120.400 0.002 0.000 2.117 7 D HA -0.179 4.461 4.640 -0.001 0.000 0.197 7 D C 2.340 178.640 176.300 0.001 0.000 0.987 7 D CA 1.656 55.657 54.000 0.003 0.000 0.829 7 D CB -0.481 40.321 40.800 0.003 0.000 0.961 7 D HN 0.424 nan 8.370 nan 0.000 0.460 8 C N 1.165 120.465 119.300 -0.000 0.000 2.413 8 C HA -0.075 4.385 4.460 -0.001 0.000 0.277 8 C C 2.890 177.879 174.990 -0.001 0.000 1.265 8 C CA 0.805 59.822 59.018 -0.001 0.000 1.752 8 C CB -1.063 26.676 27.740 -0.002 0.000 1.998 8 C HN 0.358 nan 8.230 nan 0.000 0.489 9 A N 0.124 122.943 122.820 -0.001 0.000 1.929 9 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 9 A C 2.124 179.708 177.584 0.000 0.000 1.176 9 A CA 1.239 53.275 52.037 -0.002 0.000 0.628 9 A CB -0.507 18.490 19.000 -0.004 0.000 0.816 9 A HN 0.608 nan 8.150 nan 0.000 0.444 10 L N -0.609 120.615 121.223 0.002 0.000 2.109 10 L HA -0.156 4.183 4.340 -0.001 0.000 0.207 10 L C 2.440 179.312 176.870 0.002 0.000 1.086 10 L CA 1.515 56.358 54.840 0.004 0.000 0.760 10 L CB -0.507 41.555 42.059 0.006 0.000 0.910 10 L HN 0.502 nan 8.230 nan 0.000 0.437 11 D N 0.616 121.017 120.400 0.001 0.000 2.104 11 D HA -0.215 4.425 4.640 -0.001 0.000 0.194 11 D C 2.334 178.633 176.300 -0.002 0.000 0.994 11 D CA 1.361 55.361 54.000 -0.001 0.000 0.830 11 D CB 0.145 40.944 40.800 -0.002 0.000 0.959 11 D HN 0.277 nan 8.370 nan 0.000 0.452 12 L N 0.195 121.418 121.223 -0.001 0.000 2.012 12 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 12 L C 2.778 179.650 176.870 0.003 0.000 1.073 12 L CA 0.847 55.687 54.840 0.000 0.000 0.748 12 L CB -0.315 41.745 42.059 0.000 0.000 0.891 12 L HN 0.148 nan 8.230 nan 0.000 0.431 13 M N -0.891 118.712 119.600 0.005 0.000 2.202 13 M HA -0.174 4.305 4.480 -0.001 0.000 0.262 13 M C 2.179 178.484 176.300 0.008 0.000 1.063 13 M CA 1.505 56.812 55.300 0.011 0.000 1.097 13 M CB -1.135 31.474 32.600 0.014 0.000 1.382 13 M HN 0.190 nan 8.290 nan 0.000 0.413 14 R N -0.319 120.181 120.500 0.000 0.000 2.235 14 R HA 0.008 4.348 4.340 -0.001 0.000 0.213 14 R C 1.964 178.256 176.300 -0.013 0.000 1.059 14 R CA 0.704 56.798 56.100 -0.009 0.000 0.997 14 R CB -0.055 30.238 30.300 -0.011 0.000 0.884 14 R HN 0.500 nan 8.270 nan 0.000 0.462 15 R N -0.626 119.869 120.500 -0.008 0.000 2.225 15 R HA 0.262 4.602 4.340 -0.001 0.000 0.194 15 R C 0.620 176.917 176.300 -0.005 0.000 0.949 15 R CA -0.162 55.932 56.100 -0.010 0.000 1.088 15 R CB 0.164 30.459 30.300 -0.009 0.000 1.106 15 R HN -0.008 nan 8.270 nan 0.000 0.566 16 L N 3.593 124.817 121.223 0.002 0.000 2.485 16 L HA 0.122 4.462 4.340 -0.001 0.000 0.275 16 L C -2.045 174.836 176.870 0.018 0.000 1.207 16 L CA -1.771 53.074 54.840 0.009 0.000 0.855 16 L CB 0.002 42.068 42.059 0.013 0.000 1.114 16 L HN -0.229 nan 8.230 nan 0.000 0.485 17 P HA -0.010 nan 4.420 nan 0.000 0.260 17 P C -1.953 175.394 177.300 0.077 0.000 1.185 17 P CA -0.760 62.362 63.100 0.037 0.000 0.763 17 P CB 0.152 31.872 31.700 0.034 0.000 0.776 18 P HA -0.113 nan 4.420 nan 0.000 0.226 18 P C 1.063 178.579 177.300 0.360 0.000 1.153 18 P CA 1.091 64.334 63.100 0.238 0.000 0.777 18 P CB 0.157 31.969 31.700 0.186 0.000 0.794 19 Q N -0.283 119.671 119.800 0.258 0.000 2.368 19 Q HA -0.154 4.186 4.340 -0.001 0.000 0.210 19 Q C 1.220 177.248 176.000 0.046 0.000 0.982 19 Q CA 1.379 57.281 55.803 0.166 0.000 0.884 19 Q CB -0.630 28.177 28.738 0.115 0.000 0.933 19 Q HN 0.339 nan 8.270 nan 0.000 0.460 20 Q N -1.113 118.718 119.800 0.052 0.000 2.165 20 Q HA 0.284 4.624 4.340 -0.001 0.000 0.245 20 Q C 0.832 176.841 176.000 0.015 0.000 0.841 20 Q CA -0.137 55.673 55.803 0.011 0.000 1.078 20 Q CB 0.304 29.049 28.738 0.011 0.000 1.169 20 Q HN 0.331 nan 8.270 nan 0.000 0.475 21 I N 0.352 120.947 120.570 0.042 0.000 2.181 21 I HA -0.434 3.735 4.170 -0.001 0.000 0.247 21 I C 1.440 177.568 176.117 0.017 0.000 1.081 21 I CA 1.765 63.105 61.300 0.066 0.000 1.340 21 I CB 0.435 38.535 38.000 0.166 0.000 1.036 21 I HN 0.368 nan 8.210 nan 0.000 0.417 22 E N 0.045 120.230 120.200 -0.024 0.000 2.046 22 E HA -0.268 4.081 4.350 -0.001 0.000 0.190 22 E C 2.088 178.676 176.600 -0.020 0.000 0.982 22 E CA 1.124 57.506 56.400 -0.030 0.000 0.800 22 E CB -0.078 29.587 29.700 -0.059 0.000 0.756 22 E HN 0.229 nan 8.360 nan 0.000 0.449 23 K N 1.075 121.462 120.400 -0.022 0.000 2.097 23 K HA -0.104 4.216 4.320 -0.001 0.000 0.205 23 K C 1.648 178.243 176.600 -0.007 0.000 1.050 23 K CA 1.144 57.421 56.287 -0.015 0.000 0.938 23 K CB -0.044 32.447 32.500 -0.016 0.000 0.718 23 K HN -0.008 nan 8.250 nan 0.000 0.442 24 N N 0.735 119.435 118.700 -0.000 0.000 2.036 24 N HA -0.199 4.541 4.740 -0.001 0.000 0.195 24 N C 1.567 177.078 175.510 0.001 0.000 1.037 24 N CA 1.430 54.483 53.050 0.005 0.000 0.855 24 N CB -0.537 37.959 38.487 0.016 0.000 1.033 24 N HN 0.158 nan 8.380 nan 0.000 0.423 25 L N 0.876 122.100 121.223 0.002 0.000 2.017 25 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 25 L C 2.411 179.275 176.870 -0.009 0.000 1.073 25 L CA 1.626 56.464 54.840 -0.003 0.000 0.745 25 L CB -1.259 40.799 42.059 -0.003 0.000 0.894 25 L HN 0.081 nan 8.230 nan 0.000 0.432 26 S N -0.729 114.965 115.700 -0.010 0.000 2.359 26 S HA -0.221 4.248 4.470 -0.001 0.000 0.224 26 S C 1.707 176.300 174.600 -0.011 0.000 1.035 26 S CA 1.672 59.865 58.200 -0.013 0.000 1.018 26 S CB -0.462 62.730 63.200 -0.013 0.000 0.876 26 S HN 0.615 nan 8.310 nan 0.000 0.448 27 D N 0.808 121.203 120.400 -0.009 0.000 2.144 27 D HA -0.068 4.571 4.640 -0.001 0.000 0.199 27 D C 1.860 178.155 176.300 -0.008 0.000 0.984 27 D CA 0.617 54.612 54.000 -0.008 0.000 0.834 27 D CB -0.474 40.322 40.800 -0.006 0.000 0.955 27 D HN 0.285 nan 8.370 nan 0.000 0.465 28 L N 0.758 121.977 121.223 -0.008 0.000 2.046 28 L HA -0.070 4.270 4.340 -0.001 0.000 0.208 28 L C 2.217 179.080 176.870 -0.012 0.000 1.077 28 L CA 1.169 56.004 54.840 -0.008 0.000 0.747 28 L CB -0.555 41.500 42.059 -0.007 0.000 0.896 28 L HN 0.003 nan 8.230 nan 0.000 0.432 29 I N -0.785 119.777 120.570 -0.014 0.000 2.252 29 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 29 I C 2.002 178.109 176.117 -0.016 0.000 1.102 29 I CA 1.056 62.345 61.300 -0.018 0.000 1.385 29 I CB -0.443 37.544 38.000 -0.022 0.000 1.064 29 I HN 0.232 nan 8.210 nan 0.000 0.414 30 D N 0.686 121.078 120.400 -0.014 0.000 2.133 30 D HA -0.207 4.432 4.640 -0.001 0.000 0.195 30 D C 2.006 178.299 176.300 -0.012 0.000 0.997 30 D CA 1.305 55.297 54.000 -0.013 0.000 0.840 30 D CB -0.279 40.514 40.800 -0.012 0.000 0.947 30 D HN 0.200 nan 8.370 nan 0.000 0.452 31 L N 0.245 121.461 121.223 -0.011 0.000 2.156 31 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 31 L C 0.820 177.684 176.870 -0.010 0.000 1.095 31 L CA 0.971 55.806 54.840 -0.009 0.000 0.770 31 L CB 0.274 42.328 42.059 -0.008 0.000 0.914 31 L HN -0.025 nan 8.230 nan 0.000 0.439 32 V N -4.002 115.905 119.914 -0.012 0.000 2.462 32 V HA 0.419 4.539 4.120 -0.001 0.000 0.257 32 V C -1.774 174.311 176.094 -0.016 0.000 0.944 32 V CA -0.969 61.323 62.300 -0.012 0.000 0.903 32 V CB 0.218 32.034 31.823 -0.011 0.000 1.128 32 V HN 0.018 nan 8.190 nan 0.000 0.486 33 P HA -0.186 nan 4.420 nan 0.000 0.218 33 P C 1.896 179.183 177.300 -0.022 0.000 1.148 33 P CA 1.908 64.996 63.100 -0.020 0.000 0.822 33 P CB 0.384 32.072 31.700 -0.019 0.000 0.784 34 S N -0.323 115.366 115.700 -0.019 0.000 2.413 34 S HA -0.163 4.307 4.470 -0.001 0.000 0.237 34 S C 1.667 176.255 174.600 -0.021 0.000 1.044 34 S CA 1.191 59.380 58.200 -0.019 0.000 1.024 34 S CB -0.844 62.347 63.200 -0.015 0.000 0.829 34 S HN 0.136 nan 8.310 nan 0.000 0.475 35 L N 0.590 121.801 121.223 -0.021 0.000 2.700 35 L HA 0.190 4.529 4.340 -0.001 0.000 0.234 35 L C 2.310 179.163 176.870 -0.030 0.000 1.156 35 L CA -0.133 54.693 54.840 -0.023 0.000 0.946 35 L CB -0.329 41.719 42.059 -0.018 0.000 1.216 35 L HN 0.499 nan 8.230 nan 0.000 0.493 36 C N 0.849 120.129 119.300 -0.033 0.000 2.376 36 C HA -0.216 4.244 4.460 -0.001 0.000 0.275 36 C C 2.756 177.714 174.990 -0.052 0.000 1.200 36 C CA 1.524 60.517 59.018 -0.040 0.000 1.756 36 C CB -0.164 27.552 27.740 -0.041 0.000 2.050 36 C HN 0.560 nan 8.230 nan 0.000 0.460 37 E N 0.629 120.795 120.200 -0.056 0.000 2.077 37 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 37 E C 1.851 178.408 176.600 -0.072 0.000 0.989 37 E CA 1.561 57.917 56.400 -0.072 0.000 0.800 37 E CB -0.769 28.889 29.700 -0.069 0.000 0.746 37 E HN 0.723 nan 8.360 nan 0.000 0.452 38 D N 0.209 120.579 120.400 -0.051 0.000 2.224 38 D HA -0.058 4.582 4.640 -0.001 0.000 0.205 38 D C 2.134 178.411 176.300 -0.039 0.000 0.965 38 D CA 0.488 54.464 54.000 -0.040 0.000 0.852 38 D CB 0.157 40.943 40.800 -0.023 0.000 0.947 38 D HN 0.178 nan 8.370 nan 0.000 0.494 39 L N 0.310 121.509 121.223 -0.041 0.000 2.127 39 L HA -0.028 4.311 4.340 -0.001 0.000 0.203 39 L C 2.585 179.422 176.870 -0.054 0.000 1.080 39 L CA 0.326 55.144 54.840 -0.036 0.000 0.768 39 L CB -0.291 41.751 42.059 -0.028 0.000 0.924 39 L HN -0.042 nan 8.230 nan 0.000 0.444 40 L N -0.633 120.546 121.223 -0.073 0.000 2.081 40 L HA -0.239 4.101 4.340 -0.001 0.000 0.212 40 L C 2.533 179.306 176.870 -0.161 0.000 1.080 40 L CA 1.212 55.989 54.840 -0.106 0.000 0.754 40 L CB -0.411 41.579 42.059 -0.115 0.000 0.893 40 L HN 0.247 nan 8.230 nan 0.000 0.433 41 S N -1.593 114.015 115.700 -0.152 0.000 2.446 41 S HA -0.038 4.431 4.470 -0.001 0.000 0.225 41 S C 1.982 176.530 174.600 -0.087 0.000 1.016 41 S CA 0.835 58.921 58.200 -0.190 0.000 0.943 41 S CB 0.302 63.423 63.200 -0.132 0.000 0.786 41 S HN 0.315 nan 8.310 nan 0.000 0.508 42 S N 0.512 116.189 115.700 -0.039 0.000 2.502 42 S HA 0.227 4.696 4.470 -0.001 0.000 0.215 42 S C 0.320 174.928 174.600 0.013 0.000 1.009 42 S CA -0.066 58.139 58.200 0.008 0.000 0.908 42 S CB 0.530 63.736 63.200 0.010 0.000 0.801 42 S HN 0.155 nan 8.310 nan 0.000 0.505 43 V N 3.890 123.800 119.914 -0.007 0.000 2.318 43 V HA 0.270 4.389 4.120 -0.001 0.000 0.271 43 V C -0.447 175.658 176.094 0.018 0.000 1.030 43 V CA -1.034 61.271 62.300 0.008 0.000 0.844 43 V CB 0.986 32.810 31.823 0.002 0.000 1.015 43 V HN 0.225 nan 8.190 nan 0.000 0.460 44 D N 4.086 124.511 120.400 0.042 0.000 2.443 44 D HA 0.200 4.839 4.640 -0.001 0.000 0.239 44 D C 0.030 176.372 176.300 0.070 0.000 1.136 44 D CA 0.402 54.439 54.000 0.063 0.000 0.879 44 D CB 0.981 41.823 40.800 0.070 0.000 1.195 44 D HN 0.446 nan 8.370 nan 0.000 0.443 45 Q N 1.054 120.898 119.800 0.072 0.000 2.394 45 Q HA 0.376 4.716 4.340 -0.001 0.000 0.273 45 Q C -2.447 173.606 176.000 0.090 0.000 1.089 45 Q CA -1.804 54.040 55.803 0.068 0.000 0.812 45 Q CB 2.167 30.921 28.738 0.027 0.000 1.353 45 Q HN 0.093 nan 8.270 nan 0.000 0.438 46 P HA 0.015 nan 4.420 nan 0.000 0.265 46 P C -0.458 176.862 177.300 0.033 0.000 1.187 46 P CA 0.241 63.388 63.100 0.078 0.000 0.766 46 P CB 0.386 32.035 31.700 -0.085 0.000 0.820 47 L N 2.738 123.997 121.223 0.059 0.000 2.426 47 L HA 0.218 4.558 4.340 -0.001 0.000 0.271 47 L C 0.944 177.800 176.870 -0.023 0.000 1.169 47 L CA 0.153 55.012 54.840 0.032 0.000 0.836 47 L CB -0.067 42.035 42.059 0.072 0.000 1.112 47 L HN 0.265 nan 8.230 nan 0.000 0.465 48 K N 3.476 123.830 120.400 -0.076 0.000 2.207 48 K HA 0.610 4.930 4.320 -0.001 0.000 0.255 48 K C -0.883 175.628 176.600 -0.148 0.000 0.941 48 K CA -0.627 55.587 56.287 -0.121 0.000 0.825 48 K CB 2.325 34.720 32.500 -0.175 0.000 1.119 48 K HN 0.416 nan 8.250 nan 0.000 0.430 49 I N 2.327 122.817 120.570 -0.132 0.000 2.331 49 I HA 0.351 4.520 4.170 -0.001 0.000 0.292 49 I C -0.046 175.932 176.117 -0.231 0.000 0.998 49 I CA -0.413 60.798 61.300 -0.148 0.000 1.267 49 I CB 1.518 39.477 38.000 -0.068 0.000 1.386 49 I HN 0.646 nan 8.210 nan 0.000 0.476 50 A N 5.901 128.474 122.820 -0.412 0.000 2.386 50 A HA 0.864 5.183 4.320 -0.001 0.000 0.308 50 A C -0.681 176.701 177.584 -0.337 0.000 1.128 50 A CA -0.738 51.019 52.037 -0.467 0.000 0.789 50 A CB 1.643 20.199 19.000 -0.739 0.000 1.325 50 A HN 0.689 nan 8.150 nan 0.000 0.437 51 R N 1.048 121.515 120.500 -0.055 0.000 2.343 51 R HA 0.365 4.705 4.340 -0.001 0.000 0.320 51 R C -1.248 175.284 176.300 0.386 0.000 0.956 51 R CA -0.311 55.880 56.100 0.152 0.000 0.836 51 R CB 1.008 31.357 30.300 0.082 0.000 1.151 51 R HN 0.685 nan 8.270 nan 0.000 0.450 52 D N 3.922 124.624 120.400 0.505 0.000 2.339 52 D HA 0.080 4.719 4.640 -0.001 0.000 0.241 52 D C -0.044 176.369 176.300 0.188 0.000 1.183 52 D CA 0.065 54.282 54.000 0.361 0.000 0.859 52 D CB 1.033 42.027 40.800 0.323 0.000 1.067 52 D HN 0.623 nan 8.370 nan 0.000 0.484 53 K N 2.105 122.593 120.400 0.147 0.000 2.097 53 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 53 K C 1.918 178.558 176.600 0.066 0.000 1.049 53 K CA 0.906 57.248 56.287 0.091 0.000 0.933 53 K CB 0.266 32.815 32.500 0.082 0.000 0.717 53 K HN 0.315 nan 8.250 nan 0.000 0.442 54 V N 0.622 120.577 119.914 0.069 0.000 2.261 54 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 54 V C 2.071 178.188 176.094 0.038 0.000 1.047 54 V CA 1.576 63.907 62.300 0.051 0.000 1.015 54 V CB -0.387 31.467 31.823 0.053 0.000 0.642 54 V HN 0.053 nan 8.190 nan 0.000 0.446 55 V N 0.110 120.048 119.914 0.041 0.000 3.506 55 V HA 0.384 4.503 4.120 -0.001 0.000 0.263 55 V C 1.635 177.699 176.094 -0.050 0.000 1.203 55 V CA 0.727 63.024 62.300 -0.005 0.000 1.133 55 V CB -0.639 31.180 31.823 -0.007 0.000 0.802 55 V HN 0.763 nan 8.190 nan 0.000 0.459 56 G N 1.620 110.412 108.800 -0.014 0.000 2.350 56 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.298 56 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.298 56 G C -0.102 174.748 174.900 -0.084 0.000 1.037 56 G CA 0.555 45.640 45.100 -0.024 0.000 1.074 56 G HN 0.548 nan 8.290 nan 0.000 0.511 57 K N 0.044 120.385 120.400 -0.099 0.000 2.464 57 K HA 0.334 4.654 4.320 -0.001 0.000 0.253 57 K C -0.757 175.886 176.600 0.072 0.000 0.933 57 K CA -1.138 55.014 56.287 -0.225 0.000 0.801 57 K CB 1.686 33.682 32.500 -0.840 0.000 1.271 57 K HN 0.104 nan 8.250 nan 0.000 0.430 58 D N 2.041 122.517 120.400 0.126 0.000 2.372 58 D HA 0.143 4.782 4.640 -0.001 0.000 0.243 58 D C -0.438 176.220 176.300 0.598 0.000 1.121 58 D CA 0.582 54.742 54.000 0.267 0.000 0.898 58 D CB 0.568 41.447 40.800 0.131 0.000 1.202 58 D HN 0.368 nan 8.370 nan 0.000 0.428 59 Y N -1.682 118.812 120.300 0.324 0.000 2.644 59 Y HA 0.644 5.193 4.550 -0.001 0.000 0.338 59 Y C -1.358 174.653 175.900 0.185 0.000 1.119 59 Y CA -1.343 56.942 58.100 0.308 0.000 1.060 59 Y CB 1.017 39.638 38.460 0.270 0.000 1.294 59 Y HN 0.108 nan 8.280 nan 0.000 0.472 60 L N 2.914 124.284 121.223 0.246 0.000 2.325 60 L HA 0.562 4.902 4.340 -0.001 0.000 0.278 60 L C -0.862 176.104 176.870 0.160 0.000 1.023 60 L CA -1.010 53.897 54.840 0.112 0.000 0.811 60 L CB 1.840 43.991 42.059 0.153 0.000 1.249 60 L HN 0.556 nan 8.230 nan 0.000 0.431 61 L N 2.982 124.167 121.223 -0.062 0.000 2.307 61 L HA 0.697 5.036 4.340 -0.001 0.000 0.284 61 L C -0.202 176.645 176.870 -0.038 0.000 1.023 61 L CA -0.546 54.188 54.840 -0.178 0.000 0.810 61 L CB 1.385 43.021 42.059 -0.705 0.000 1.231 61 L HN 0.808 nan 8.230 nan 0.000 0.423 62 C N -0.750 118.626 119.300 0.127 0.000 3.316 62 C HA 0.364 4.823 4.460 -0.001 0.000 0.360 62 C C 1.205 176.294 174.990 0.166 0.000 1.560 62 C CA -0.666 58.441 59.018 0.148 0.000 1.229 62 C CB 1.520 29.371 27.740 0.185 0.000 1.823 62 C HN 0.871 nan 8.230 nan 0.000 0.440 63 D N -0.910 119.473 120.400 -0.029 0.000 2.221 63 D HA -0.099 4.540 4.640 -0.001 0.000 0.204 63 D C 1.336 177.456 176.300 -0.300 0.000 0.982 63 D CA 1.829 55.704 54.000 -0.207 0.000 0.857 63 D CB -0.154 40.416 40.800 -0.384 0.000 0.934 63 D HN 0.666 nan 8.370 nan 0.000 0.475 64 Y N 0.133 120.378 120.300 -0.091 0.000 2.373 64 Y HA -0.007 4.543 4.550 -0.001 0.000 0.293 64 Y C 1.618 177.360 175.900 -0.262 0.000 1.129 64 Y CA 1.018 58.992 58.100 -0.209 0.000 1.226 64 Y CB -0.285 38.131 38.460 -0.073 0.000 1.000 64 Y HN 0.134 nan 8.280 nan 0.000 0.549 65 N N 0.138 118.728 118.700 -0.185 0.000 2.273 65 N HA 0.049 4.788 4.740 -0.001 0.000 0.231 65 N C -0.102 175.301 175.510 -0.178 0.000 1.134 65 N CA -0.094 52.721 53.050 -0.392 0.000 0.856 65 N CB 0.033 37.832 38.487 -1.146 0.000 1.068 65 N HN 0.182 nan 8.380 nan 0.000 0.510 66 R N 0.341 120.707 120.500 -0.223 0.000 2.428 66 R HA 0.266 4.605 4.340 -0.001 0.000 0.294 66 R C -1.503 174.654 176.300 -0.239 0.000 1.000 66 R CA -0.372 55.461 56.100 -0.444 0.000 0.960 66 R CB 0.809 30.760 30.300 -0.582 0.000 1.076 66 R HN -0.012 nan 8.270 nan 0.000 0.475 67 D N 2.591 122.834 120.400 -0.262 0.000 2.602 67 D HA 0.308 4.948 4.640 -0.001 0.000 0.245 67 D C 0.442 176.552 176.300 -0.317 0.000 1.325 67 D CA 0.832 54.655 54.000 -0.295 0.000 0.952 67 D CB 1.478 42.008 40.800 -0.450 0.000 1.317 67 D HN 0.764 nan 8.370 nan 0.000 0.577 68 G N 4.669 113.322 108.800 -0.244 0.000 2.602 68 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.310 68 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.310 68 G C 0.424 175.204 174.900 -0.200 0.000 1.183 68 G CA 0.532 45.516 45.100 -0.194 0.000 0.979 68 G HN 0.567 nan 8.290 nan 0.000 0.545 69 D N 1.351 121.656 120.400 -0.158 0.000 2.440 69 D HA 0.398 5.037 4.640 -0.001 0.000 0.216 69 D C 0.465 176.723 176.300 -0.071 0.000 1.150 69 D CA 0.629 54.568 54.000 -0.102 0.000 0.832 69 D CB 0.637 41.420 40.800 -0.027 0.000 0.992 69 D HN 0.283 nan 8.370 nan 0.000 0.502 70 S N -0.109 115.497 115.700 -0.157 0.000 2.578 70 S HA 0.559 5.028 4.470 -0.001 0.000 0.301 70 S C -0.620 173.926 174.600 -0.090 0.000 1.091 70 S CA -0.564 57.648 58.200 0.019 0.000 1.032 70 S CB 1.460 64.708 63.200 0.080 0.000 1.064 70 S HN 0.041 nan 8.310 nan 0.000 0.508 71 Y N 0.458 120.920 120.300 0.271 0.000 2.485 71 Y HA 0.543 5.092 4.550 -0.001 0.000 0.345 71 Y C 0.367 176.295 175.900 0.045 0.000 0.998 71 Y CA -0.999 57.213 58.100 0.187 0.000 1.059 71 Y CB 1.318 39.861 38.460 0.138 0.000 1.234 71 Y HN 0.494 nan 8.280 nan 0.000 0.461 72 R N 1.383 121.756 120.500 -0.211 0.000 2.349 72 R HA 0.443 4.783 4.340 -0.001 0.000 0.299 72 R C -0.287 175.846 176.300 -0.279 0.000 1.027 72 R CA -0.346 55.402 56.100 -0.587 0.000 0.958 72 R CB 1.089 30.813 30.300 -0.961 0.000 1.047 72 R HN 0.725 nan 8.270 nan 0.000 0.468 73 S N 4.229 119.661 115.700 -0.447 0.000 2.565 73 S HA 0.257 4.726 4.470 -0.001 0.000 0.274 73 S C -1.528 172.866 174.600 -0.343 0.000 1.309 73 S CA -1.628 56.152 58.200 -0.700 0.000 1.043 73 S CB 1.208 63.900 63.200 -0.846 0.000 0.939 73 S HN 0.638 nan 8.310 nan 0.000 0.504 74 P HA 0.068 nan 4.420 nan 0.000 0.231 74 P C 0.475 177.428 177.300 -0.579 0.000 1.168 74 P CA 0.700 63.452 63.100 -0.580 0.000 0.779 74 P CB -0.013 31.063 31.700 -1.039 0.000 0.844 75 W N 1.173 122.413 121.300 -0.100 0.000 2.526 75 W HA 0.008 4.667 4.660 -0.001 0.000 0.294 75 W C 2.669 179.150 176.519 -0.064 0.000 1.181 75 W CA 1.054 58.361 57.345 -0.063 0.000 1.373 75 W CB -0.896 28.537 29.460 -0.044 0.000 1.112 75 W HN -0.023 nan 8.180 nan 0.000 0.545 76 S N -0.515 115.240 115.700 0.092 0.000 2.492 76 S HA 0.076 4.545 4.470 -0.001 0.000 0.218 76 S C 0.929 175.517 174.600 -0.020 0.000 1.016 76 S CA 0.518 58.741 58.200 0.039 0.000 0.916 76 S CB -0.373 62.839 63.200 0.021 0.000 0.791 76 S HN 0.290 nan 8.310 nan 0.000 0.513 77 N N 1.121 119.772 118.700 -0.082 0.000 2.741 77 N HA -0.129 4.611 4.740 -0.001 0.000 0.250 77 N C -1.102 174.343 175.510 -0.109 0.000 1.115 77 N CA 0.761 53.751 53.050 -0.100 0.000 0.724 77 N CB -1.148 37.312 38.487 -0.046 0.000 1.090 77 N HN 0.483 nan 8.380 nan 0.000 0.558 78 K N 0.237 120.561 120.400 -0.126 0.000 2.267 78 K HA 0.321 4.641 4.320 -0.001 0.000 0.246 78 K C -0.427 176.095 176.600 -0.129 0.000 0.954 78 K CA -0.519 55.727 56.287 -0.069 0.000 0.824 78 K CB 0.862 33.367 32.500 0.008 0.000 1.167 78 K HN 0.051 nan 8.250 nan 0.000 0.431 79 Y N 0.512 120.819 120.300 0.011 0.000 2.304 79 Y HA 0.111 4.660 4.550 -0.001 0.000 0.327 79 Y C 0.467 176.408 175.900 0.068 0.000 1.209 79 Y CA 0.304 58.423 58.100 0.031 0.000 1.299 79 Y CB 0.872 39.335 38.460 0.004 0.000 1.249 79 Y HN 0.438 nan 8.280 nan 0.000 0.519 80 D N 3.863 124.439 120.400 0.293 0.000 2.620 80 D HA 0.352 4.991 4.640 -0.001 0.000 0.252 80 D C -2.967 173.486 176.300 0.256 0.000 1.207 80 D CA -2.447 51.700 54.000 0.246 0.000 0.884 80 D CB 1.850 42.804 40.800 0.258 0.000 1.262 80 D HN 0.088 nan 8.370 nan 0.000 0.552 81 P HA 0.299 nan 4.420 nan 0.000 0.274 81 P C -2.599 174.774 177.300 0.123 0.000 1.237 81 P CA -1.262 61.913 63.100 0.125 0.000 0.793 81 P CB -0.091 31.657 31.700 0.080 0.000 0.977 82 P HA 0.091 nan 4.420 nan 0.000 0.266 82 P C -0.590 176.738 177.300 0.047 0.000 1.195 82 P CA 0.733 63.892 63.100 0.099 0.000 0.768 82 P CB 0.311 32.054 31.700 0.071 0.000 0.838 83 L N 2.141 123.381 121.223 0.029 0.000 2.323 83 L HA 0.334 4.673 4.340 -0.001 0.000 0.265 83 L C 1.456 178.302 176.870 -0.039 0.000 1.012 83 L CA -0.712 54.085 54.840 -0.071 0.000 0.820 83 L CB 1.792 43.694 42.059 -0.262 0.000 1.334 83 L HN 0.301 nan 8.230 nan 0.000 0.427 84 E N 1.028 121.195 120.200 -0.056 0.000 2.250 84 E HA -0.057 4.292 4.350 -0.001 0.000 0.192 84 E C -0.183 176.396 176.600 -0.035 0.000 0.986 84 E CA 0.739 57.120 56.400 -0.032 0.000 0.849 84 E CB 0.397 30.079 29.700 -0.030 0.000 0.797 84 E HN 0.685 nan 8.360 nan 0.000 0.482 85 D N -0.906 119.453 120.400 -0.069 0.000 3.216 85 D HA 0.080 4.720 4.640 -0.001 0.000 0.348 85 D C 0.415 176.649 176.300 -0.110 0.000 1.407 85 D CA -0.371 53.593 54.000 -0.059 0.000 0.744 85 D CB -0.603 40.170 40.800 -0.044 0.000 1.264 85 D HN -0.086 nan 8.370 nan 0.000 0.543 86 G N 0.379 109.065 108.800 -0.191 0.000 2.484 86 G HA2 0.373 4.332 3.960 -0.001 0.000 0.235 86 G HA3 0.373 4.332 3.960 -0.001 0.000 0.235 86 G C 0.409 175.291 174.900 -0.030 0.000 1.282 86 G CA -0.037 44.821 45.100 -0.403 0.000 0.857 86 G HN 0.520 nan 8.290 nan 0.000 0.571 87 A N 2.876 125.695 122.820 -0.001 0.000 2.491 87 A HA 0.535 4.854 4.320 -0.001 0.000 0.261 87 A C 0.400 178.121 177.584 0.229 0.000 1.101 87 A CA 0.170 52.272 52.037 0.109 0.000 0.772 87 A CB 0.042 19.075 19.000 0.053 0.000 1.043 87 A HN 0.525 nan 8.150 nan 0.000 0.501 88 M N 3.973 123.663 119.600 0.150 0.000 2.393 88 M HA 0.406 4.885 4.480 -0.001 0.000 0.316 88 M C -2.339 174.020 176.300 0.099 0.000 1.087 88 M CA -2.506 52.869 55.300 0.125 0.000 0.937 88 M CB 1.182 33.843 32.600 0.103 0.000 1.668 88 M HN 0.511 nan 8.290 nan 0.000 0.438 89 P HA 0.188 nan 4.420 nan 0.000 0.272 89 P C -0.311 177.021 177.300 0.053 0.000 1.230 89 P CA -0.233 62.920 63.100 0.087 0.000 0.788 89 P CB 0.148 31.895 31.700 0.080 0.000 0.949 90 S N 0.222 115.947 115.700 0.042 0.000 2.566 90 S HA 0.151 4.620 4.470 -0.001 0.000 0.280 90 S C 1.559 176.165 174.600 0.010 0.000 1.343 90 S CA -0.068 58.145 58.200 0.023 0.000 1.036 90 S CB 0.135 63.343 63.200 0.014 0.000 0.866 90 S HN 0.618 nan 8.310 nan 0.000 0.526 91 A N 2.136 124.961 122.820 0.008 0.000 1.948 91 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 91 A C 2.305 179.883 177.584 -0.010 0.000 1.177 91 A CA 1.916 53.954 52.037 0.002 0.000 0.636 91 A CB -0.846 18.157 19.000 0.005 0.000 0.815 91 A HN 0.962 nan 8.150 nan 0.000 0.449 92 R N -1.004 119.486 120.500 -0.017 0.000 2.062 92 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 92 R C 2.078 178.339 176.300 -0.065 0.000 1.136 92 R CA 1.719 57.798 56.100 -0.035 0.000 0.948 92 R CB -0.426 29.854 30.300 -0.034 0.000 0.845 92 R HN 0.427 nan 8.270 nan 0.000 0.430 93 L N 1.181 122.362 121.223 -0.070 0.000 2.141 93 L HA -0.082 4.258 4.340 -0.001 0.000 0.209 93 L C 2.439 179.262 176.870 -0.079 0.000 1.094 93 L CA 1.622 56.394 54.840 -0.113 0.000 0.763 93 L CB -0.506 41.505 42.059 -0.081 0.000 0.908 93 L HN 0.106 nan 8.230 nan 0.000 0.437 94 R N 0.321 120.800 120.500 -0.035 0.000 2.091 94 R HA -0.190 4.150 4.340 -0.001 0.000 0.238 94 R C 2.159 178.439 176.300 -0.033 0.000 1.136 94 R CA 1.887 57.973 56.100 -0.024 0.000 0.959 94 R CB -0.414 29.882 30.300 -0.007 0.000 0.856 94 R HN 0.366 nan 8.270 nan 0.000 0.437 95 K N -0.261 120.118 120.400 -0.034 0.000 2.063 95 K HA -0.158 4.161 4.320 -0.001 0.000 0.208 95 K C 1.966 178.542 176.600 -0.039 0.000 1.048 95 K CA 1.527 57.797 56.287 -0.028 0.000 0.928 95 K CB -0.356 32.129 32.500 -0.025 0.000 0.713 95 K HN 0.138 nan 8.250 nan 0.000 0.442 96 L N 1.797 122.975 121.223 -0.075 0.000 2.093 96 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 96 L C 2.224 179.059 176.870 -0.058 0.000 1.085 96 L CA 1.698 56.485 54.840 -0.088 0.000 0.755 96 L CB -0.308 41.629 42.059 -0.203 0.000 0.904 96 L HN 0.175 nan 8.230 nan 0.000 0.435 97 E N -1.217 118.944 120.200 -0.065 0.000 2.150 97 E HA -0.165 4.185 4.350 -0.001 0.000 0.193 97 E C 2.043 178.610 176.600 -0.055 0.000 0.985 97 E CA 1.195 57.561 56.400 -0.057 0.000 0.814 97 E CB 0.090 29.758 29.700 -0.052 0.000 0.752 97 E HN 0.398 nan 8.360 nan 0.000 0.466 98 V N 1.431 121.326 119.914 -0.032 0.000 2.307 98 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 98 V C 2.055 178.168 176.094 0.032 0.000 1.045 98 V CA 2.043 64.343 62.300 -0.000 0.000 1.024 98 V CB -0.424 31.411 31.823 0.020 0.000 0.651 98 V HN 0.292 nan 8.190 nan 0.000 0.449 99 E N 0.405 120.619 120.200 0.024 0.000 2.077 99 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 99 E C 2.316 178.952 176.600 0.060 0.000 0.989 99 E CA 1.346 57.769 56.400 0.038 0.000 0.800 99 E CB -0.322 29.392 29.700 0.023 0.000 0.746 99 E HN 0.598 nan 8.360 nan 0.000 0.452 100 A N 1.821 124.684 122.820 0.071 0.000 1.898 100 A HA -0.180 4.139 4.320 -0.001 0.000 0.216 100 A C 1.943 179.647 177.584 0.200 0.000 1.181 100 A CA 1.175 53.308 52.037 0.160 0.000 0.620 100 A CB -0.425 18.670 19.000 0.158 0.000 0.819 100 A HN 0.140 nan 8.150 nan 0.000 0.442 101 N N 0.390 119.132 118.700 0.071 0.000 2.166 101 N HA -0.147 4.593 4.740 -0.001 0.000 0.186 101 N C 1.301 176.940 175.510 0.214 0.000 1.019 101 N CA 1.357 54.434 53.050 0.045 0.000 0.856 101 N CB -0.336 38.016 38.487 -0.224 0.000 0.993 101 N HN 0.435 nan 8.380 nan 0.000 0.426 102 N N 1.202 120.016 118.700 0.191 0.000 2.142 102 N HA -0.052 4.687 4.740 -0.001 0.000 0.186 102 N C 1.684 177.270 175.510 0.127 0.000 1.023 102 N CA 1.006 54.167 53.050 0.186 0.000 0.852 102 N CB -0.406 38.158 38.487 0.128 0.000 0.998 102 N HN 0.206 nan 8.380 nan 0.000 0.424 103 A N -0.108 122.754 122.820 0.069 0.000 1.898 103 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 103 A C 1.863 179.384 177.584 -0.104 0.000 1.181 103 A CA 0.961 52.960 52.037 -0.064 0.000 0.620 103 A CB -0.741 18.155 19.000 -0.172 0.000 0.819 103 A HN 0.211 nan 8.150 nan 0.000 0.442 104 F N -0.288 119.720 119.950 0.097 0.000 2.512 104 F HA 0.016 4.543 4.527 -0.001 0.000 0.296 104 F C 1.895 177.824 175.800 0.217 0.000 1.110 104 F CA 1.029 59.111 58.000 0.137 0.000 1.446 104 F CB -0.231 38.790 39.000 0.035 0.000 1.092 104 F HN 0.361 nan 8.300 nan 0.000 0.554 105 D N -0.127 120.471 120.400 0.330 0.000 2.117 105 D HA -0.194 4.446 4.640 -0.001 0.000 0.197 105 D C 2.030 178.454 176.300 0.206 0.000 0.987 105 D CA 1.463 55.632 54.000 0.281 0.000 0.829 105 D CB 0.061 41.037 40.800 0.293 0.000 0.961 105 D HN 0.300 nan 8.370 nan 0.000 0.460 106 Q N -1.137 118.758 119.800 0.159 0.000 2.084 106 Q HA -0.196 4.143 4.340 -0.001 0.000 0.202 106 Q C 1.948 178.044 176.000 0.160 0.000 0.978 106 Q CA 1.315 57.187 55.803 0.114 0.000 0.844 106 Q CB -0.355 28.420 28.738 0.061 0.000 0.898 106 Q HN 0.511 nan 8.270 nan 0.000 0.426 107 Y N 1.737 122.080 120.300 0.071 0.000 2.128 107 Y HA -0.301 4.249 4.550 -0.001 0.000 0.284 107 Y C 2.489 178.585 175.900 0.327 0.000 1.154 107 Y CA 1.945 60.149 58.100 0.173 0.000 1.149 107 Y CB -0.094 38.432 38.460 0.110 0.000 0.976 107 Y HN -0.056 nan 8.280 nan 0.000 0.505 108 R N 0.335 121.059 120.500 0.373 0.000 2.083 108 R HA -0.226 4.113 4.340 -0.001 0.000 0.237 108 R C 1.972 178.409 176.300 0.229 0.000 1.137 108 R CA 2.239 58.519 56.100 0.300 0.000 0.951 108 R CB -0.831 29.596 30.300 0.211 0.000 0.851 108 R HN 0.471 nan 8.270 nan 0.000 0.434 109 D N 0.207 120.692 120.400 0.142 0.000 2.123 109 D HA -0.159 4.481 4.640 -0.001 0.000 0.196 109 D C 2.068 178.376 176.300 0.012 0.000 0.992 109 D CA 1.306 55.350 54.000 0.074 0.000 0.833 109 D CB -0.040 40.788 40.800 0.047 0.000 0.954 109 D HN 0.332 nan 8.370 nan 0.000 0.455 110 L N -1.138 120.067 121.223 -0.031 0.000 2.131 110 L HA -0.086 4.254 4.340 -0.001 0.000 0.206 110 L C 1.828 178.501 176.870 -0.329 0.000 1.087 110 L CA 0.678 55.413 54.840 -0.176 0.000 0.767 110 L CB -0.236 41.696 42.059 -0.212 0.000 0.917 110 L HN 0.140 nan 8.230 nan 0.000 0.441 111 Y N -2.152 117.999 120.300 -0.249 0.000 2.389 111 Y HA 0.027 4.576 4.550 -0.000 0.000 0.292 111 Y C 1.856 177.438 175.900 -0.530 0.000 1.117 111 Y CA 0.963 58.800 58.100 -0.438 0.000 1.195 111 Y CB 0.163 38.222 38.460 -0.670 0.000 1.076 111 Y HN -0.034 nan 8.280 nan 0.000 0.548 112 F N -0.678 119.213 119.950 -0.097 0.000 2.694 112 F HA 0.141 4.668 4.527 -0.001 0.000 0.292 112 F C 0.587 176.335 175.800 -0.087 0.000 1.121 112 F CA 0.098 58.022 58.000 -0.127 0.000 1.352 112 F CB 0.107 39.033 39.000 -0.123 0.000 1.107 112 F HN -0.185 nan 8.300 nan 0.000 0.597 113 E N 0.783 121.035 120.200 0.086 0.000 2.360 113 E HA -0.117 4.233 4.350 -0.001 0.000 0.238 113 E C 0.481 177.114 176.600 0.054 0.000 1.186 113 E CA 0.303 56.723 56.400 0.033 0.000 0.719 113 E CB -1.531 28.159 29.700 -0.017 0.000 1.236 113 E HN 0.643 nan 8.360 nan 0.000 0.386 114 G N -1.829 107.024 108.800 0.089 0.000 2.332 114 G HA2 0.460 4.420 3.960 -0.001 0.000 0.265 114 G HA3 0.460 4.420 3.960 -0.001 0.000 0.265 114 G C 0.338 175.290 174.900 0.086 0.000 1.329 114 G CA -0.011 45.135 45.100 0.075 0.000 0.949 114 G HN 1.047 nan 8.290 nan 0.000 0.476 115 G N -2.112 106.729 108.800 0.067 0.000 2.601 115 G HA2 0.273 4.233 3.960 -0.001 0.000 0.261 115 G HA3 0.273 4.233 3.960 -0.001 0.000 0.261 115 G C -0.186 174.737 174.900 0.038 0.000 1.289 115 G CA 0.768 45.894 45.100 0.043 0.000 0.920 115 G HN 1.948 nan 8.290 nan 0.000 0.571 116 V N 0.249 120.178 119.914 0.025 0.000 2.841 116 V HA 0.759 4.879 4.120 -0.001 0.000 0.310 116 V C 0.350 176.490 176.094 0.077 0.000 1.090 116 V CA 0.125 62.473 62.300 0.080 0.000 0.930 116 V CB 1.856 33.737 31.823 0.097 0.000 1.014 116 V HN 1.825 nan 8.190 nan 0.000 0.425 117 S N 2.355 118.154 115.700 0.164 0.000 2.600 117 S HA 0.930 5.399 4.470 -0.001 0.000 0.300 117 S C -0.651 174.035 174.600 0.144 0.000 1.087 117 S CA -0.677 57.609 58.200 0.145 0.000 0.965 117 S CB 2.149 65.462 63.200 0.189 0.000 1.089 117 S HN 0.681 nan 8.310 nan 0.000 0.496 118 S N 0.246 115.934 115.700 -0.020 0.000 2.537 118 S HA 0.670 5.140 4.470 -0.001 0.000 0.270 118 S C -1.401 172.924 174.600 -0.458 0.000 1.142 118 S CA -0.692 57.327 58.200 -0.302 0.000 0.870 118 S CB 1.693 64.736 63.200 -0.263 0.000 1.112 118 S HN 0.774 nan 8.310 nan 0.000 0.466 119 V N 2.859 122.371 119.914 -0.670 0.000 2.656 119 V HA 0.589 4.709 4.120 -0.001 0.000 0.307 119 V C -1.810 173.868 176.094 -0.694 0.000 1.051 119 V CA -0.632 61.352 62.300 -0.527 0.000 0.893 119 V CB 1.402 33.055 31.823 -0.283 0.000 0.999 119 V HN 0.889 nan 8.190 nan 0.000 0.426 120 Y N 4.361 124.664 120.300 0.005 0.000 2.346 120 Y HA 0.707 5.256 4.550 -0.001 0.000 0.332 120 Y C -0.208 175.798 175.900 0.177 0.000 0.985 120 Y CA -0.763 57.390 58.100 0.089 0.000 1.112 120 Y CB 1.596 40.153 38.460 0.162 0.000 1.170 120 Y HN 0.413 nan 8.280 nan 0.000 0.447 121 L N 3.081 124.470 121.223 0.277 0.000 2.334 121 L HA 0.661 5.001 4.340 -0.001 0.000 0.272 121 L C -1.008 176.086 176.870 0.374 0.000 1.020 121 L CA -0.940 54.018 54.840 0.197 0.000 0.812 121 L CB 1.754 43.848 42.059 0.058 0.000 1.264 121 L HN 0.810 nan 8.230 nan 0.000 0.439 122 W N -0.088 121.284 121.300 0.120 0.000 3.127 122 W HA 0.501 5.160 4.660 -0.001 0.000 0.330 122 W C -1.198 175.387 176.519 0.110 0.000 1.187 122 W CA -0.827 56.577 57.345 0.098 0.000 1.198 122 W CB 0.558 30.074 29.460 0.092 0.000 1.408 122 W HN 0.255 nan 8.180 nan 0.000 0.529 123 D N 2.715 123.264 120.400 0.248 0.000 2.372 123 D HA 0.379 5.018 4.640 -0.001 0.000 0.243 123 D C -0.147 176.236 176.300 0.139 0.000 1.121 123 D CA 0.194 54.277 54.000 0.138 0.000 0.898 123 D CB 1.613 42.474 40.800 0.102 0.000 1.202 123 D HN 0.369 nan 8.370 nan 0.000 0.428 124 L N 1.112 122.373 121.223 0.063 0.000 2.283 124 L HA 0.178 4.517 4.340 -0.001 0.000 0.259 124 L C 1.237 178.085 176.870 -0.038 0.000 1.027 124 L CA -0.994 53.864 54.840 0.030 0.000 0.828 124 L CB 1.595 43.644 42.059 -0.017 0.000 1.380 124 L HN 0.162 nan 8.230 nan 0.000 0.425 125 D N -0.486 119.844 120.400 -0.116 0.000 2.106 125 D HA -0.173 4.467 4.640 -0.001 0.000 0.191 125 D C 0.726 176.710 176.300 -0.527 0.000 0.997 125 D CA 2.079 55.871 54.000 -0.347 0.000 0.834 125 D CB 0.020 40.570 40.800 -0.418 0.000 0.956 125 D HN 0.502 nan 8.370 nan 0.000 0.448 126 H N -1.439 117.639 119.070 0.013 0.000 2.591 126 H HA 0.553 5.109 4.556 -0.001 0.000 0.241 126 H C 0.683 176.008 175.328 -0.005 0.000 1.292 126 H CA -0.160 55.893 56.048 0.007 0.000 1.022 126 H CB 0.811 30.573 29.762 -0.001 0.000 1.875 126 H HN 0.187 nan 8.280 nan 0.000 0.570 127 G N 0.206 109.047 108.800 0.069 0.000 2.564 127 G HA2 0.225 4.185 3.960 -0.001 0.000 0.139 127 G HA3 0.225 4.185 3.960 -0.001 0.000 0.139 127 G C -1.627 173.347 174.900 0.124 0.000 1.147 127 G CA -0.327 44.814 45.100 0.068 0.000 1.031 127 G HN 0.250 nan 8.290 nan 0.000 0.482 128 F N -1.555 118.264 119.950 -0.219 0.000 2.779 128 F HA 0.939 5.466 4.527 -0.000 0.000 0.316 128 F C -0.304 175.235 175.800 -0.436 0.000 1.164 128 F CA -0.743 57.080 58.000 -0.295 0.000 0.924 128 F CB 1.231 40.072 39.000 -0.264 0.000 1.348 128 F HN 1.476 nan 8.300 nan 0.000 0.467 129 A N 0.103 122.517 122.820 -0.677 0.000 2.564 129 A HA 1.025 5.345 4.320 -0.001 0.000 0.288 129 A C -0.726 176.152 177.584 -1.177 0.000 1.164 129 A CA -0.572 50.830 52.037 -1.060 0.000 0.712 129 A CB 1.378 19.650 19.000 -1.214 0.000 1.303 129 A HN 2.089 nan 8.150 nan 0.000 0.418 130 G N -1.629 106.533 108.800 -1.063 0.000 2.601 130 G HA2 0.626 4.586 3.960 -0.001 0.000 0.291 130 G HA3 0.626 4.586 3.960 -0.001 0.000 0.291 130 G C -1.984 172.732 174.900 -0.307 0.000 1.456 130 G CA 0.110 44.863 45.100 -0.579 0.000 0.804 130 G HN 1.706 nan 8.290 nan 0.000 0.499 131 V N 0.290 120.189 119.914 -0.025 0.000 2.680 131 V HA 0.787 4.907 4.120 -0.001 0.000 0.309 131 V C -1.028 175.008 176.094 -0.096 0.000 1.052 131 V CA -0.912 61.348 62.300 -0.066 0.000 0.908 131 V CB 1.564 33.335 31.823 -0.087 0.000 1.001 131 V HN 0.609 nan 8.190 nan 0.000 0.431 132 I N 7.118 127.594 120.570 -0.157 0.000 2.362 132 I HA 0.495 4.665 4.170 -0.001 0.000 0.289 132 I C -0.446 175.629 176.117 -0.071 0.000 0.994 132 I CA 0.055 61.185 61.300 -0.283 0.000 1.158 132 I CB 1.530 39.131 38.000 -0.666 0.000 1.315 132 I HN 0.404 nan 8.210 nan 0.000 0.451 133 L N 7.165 128.363 121.223 -0.042 0.000 2.346 133 L HA 0.690 5.029 4.340 -0.001 0.000 0.274 133 L C -0.672 176.223 176.870 0.041 0.000 1.007 133 L CA -0.649 54.218 54.840 0.045 0.000 0.818 133 L CB 1.876 43.998 42.059 0.105 0.000 1.284 133 L HN 0.428 nan 8.230 nan 0.000 0.424 134 I N 2.526 123.124 120.570 0.048 0.000 2.569 134 I HA 0.385 4.554 4.170 -0.001 0.000 0.290 134 I C -0.793 175.322 176.117 -0.003 0.000 1.088 134 I CA -0.663 60.597 61.300 -0.068 0.000 1.047 134 I CB 2.460 40.282 38.000 -0.298 0.000 1.237 134 I HN 0.430 nan 8.210 nan 0.000 0.421 135 K N 5.417 125.806 120.400 -0.019 0.000 2.426 135 K HA 0.610 4.929 4.320 -0.001 0.000 0.254 135 K C -1.252 175.377 176.600 0.048 0.000 0.936 135 K CA -0.663 55.670 56.287 0.078 0.000 0.801 135 K CB 1.535 34.084 32.500 0.082 0.000 1.139 135 K HN 0.393 nan 8.250 nan 0.000 0.424 136 K N 2.831 123.324 120.400 0.156 0.000 2.613 136 K HA 0.744 5.064 4.320 -0.001 0.000 0.248 136 K C -1.776 174.953 176.600 0.216 0.000 0.959 136 K CA -0.356 56.029 56.287 0.163 0.000 0.855 136 K CB 1.524 34.149 32.500 0.208 0.000 1.143 136 K HN 0.642 nan 8.250 nan 0.000 0.437 137 A N 2.355 125.265 122.820 0.151 0.000 2.347 137 A HA 0.895 5.214 4.320 -0.001 0.000 0.301 137 A C -0.061 177.591 177.584 0.114 0.000 1.163 137 A CA -0.464 51.659 52.037 0.143 0.000 0.860 137 A CB 1.084 20.145 19.000 0.102 0.000 1.367 137 A HN 0.760 nan 8.150 nan 0.000 0.461 138 G N -1.195 107.666 108.800 0.103 0.000 2.531 138 G HA2 0.444 4.404 3.960 -0.001 0.000 0.313 138 G HA3 0.444 4.404 3.960 -0.001 0.000 0.313 138 G C -0.069 174.864 174.900 0.056 0.000 1.238 138 G CA 0.395 45.539 45.100 0.074 0.000 0.994 138 G HN 0.734 nan 8.290 nan 0.000 0.493 139 D N -2.586 117.839 120.400 0.042 0.000 2.350 139 D HA 0.199 4.839 4.640 -0.001 0.000 0.213 139 D C 1.504 177.819 176.300 0.025 0.000 1.031 139 D CA 0.728 54.745 54.000 0.029 0.000 0.861 139 D CB 0.131 40.945 40.800 0.023 0.000 0.926 139 D HN 1.170 nan 8.370 nan 0.000 0.520 140 G N 0.174 108.994 108.800 0.033 0.000 2.163 140 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.213 140 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.213 140 G C 0.975 175.891 174.900 0.027 0.000 0.991 140 G CA 0.582 45.700 45.100 0.030 0.000 0.653 140 G HN 0.637 nan 8.290 nan 0.000 0.518 141 S N -0.901 114.815 115.700 0.027 0.000 2.517 141 S HA 0.382 4.851 4.470 -0.001 0.000 0.214 141 S C 0.928 175.543 174.600 0.025 0.000 0.991 141 S CA 0.572 58.785 58.200 0.023 0.000 0.906 141 S CB 0.495 63.707 63.200 0.019 0.000 0.789 141 S HN 0.546 nan 8.310 nan 0.000 0.513 142 K N 1.167 121.586 120.400 0.031 0.000 2.090 142 K HA 0.363 4.683 4.320 -0.001 0.000 0.250 142 K C 0.774 177.395 176.600 0.035 0.000 1.004 142 K CA -0.828 55.478 56.287 0.032 0.000 0.919 142 K CB 0.551 33.073 32.500 0.036 0.000 1.045 142 K HN -0.167 nan 8.250 nan 0.000 0.471 143 K N 0.845 121.265 120.400 0.032 0.000 2.032 143 K HA -0.076 4.244 4.320 -0.001 0.000 0.209 143 K C 0.589 177.217 176.600 0.046 0.000 1.048 143 K CA 1.430 57.738 56.287 0.035 0.000 0.927 143 K CB -0.052 32.466 32.500 0.029 0.000 0.712 143 K HN 0.489 nan 8.250 nan 0.000 0.441 144 I N 2.280 122.882 120.570 0.053 0.000 2.328 144 I HA 0.114 4.283 4.170 -0.001 0.000 0.287 144 I C -0.259 175.909 176.117 0.084 0.000 1.012 144 I CA -0.479 60.865 61.300 0.073 0.000 1.195 144 I CB 1.468 39.513 38.000 0.074 0.000 1.350 144 I HN -0.159 nan 8.210 nan 0.000 0.464 145 K N 4.284 124.741 120.400 0.095 0.000 2.270 145 K HA 0.607 4.926 4.320 -0.001 0.000 0.276 145 K C 0.210 176.898 176.600 0.146 0.000 1.023 145 K CA -0.278 56.071 56.287 0.104 0.000 0.955 145 K CB 1.298 33.852 32.500 0.090 0.000 0.975 145 K HN 0.804 nan 8.250 nan 0.000 0.471 146 G N 0.862 109.756 108.800 0.157 0.000 2.719 146 G HA2 0.488 4.447 3.960 -0.001 0.000 0.298 146 G HA3 0.488 4.447 3.960 -0.001 0.000 0.298 146 G C -1.722 173.321 174.900 0.239 0.000 1.433 146 G CA -0.406 44.818 45.100 0.208 0.000 1.034 146 G HN 0.690 nan 8.290 nan 0.000 0.517 147 C N 3.850 123.345 119.300 0.325 0.000 2.783 147 C HA 0.893 5.353 4.460 -0.001 0.000 0.312 147 C C -1.699 173.575 174.990 0.474 0.000 1.182 147 C CA -0.815 58.426 59.018 0.371 0.000 1.432 147 C CB 1.228 29.165 27.740 0.327 0.000 1.933 147 C HN 0.833 nan 8.230 nan 0.000 0.473 148 W N 5.948 127.390 121.300 0.237 0.000 2.600 148 W HA 0.510 5.170 4.660 0.000 0.000 0.325 148 W C -1.580 175.049 176.519 0.185 0.000 1.034 148 W CA -0.169 57.298 57.345 0.203 0.000 1.226 148 W CB 1.686 31.295 29.460 0.248 0.000 1.379 148 W HN 0.722 nan 8.180 nan 0.000 0.466 149 D N 4.053 124.534 120.400 0.136 0.000 2.391 149 D HA 0.251 4.891 4.640 -0.001 0.000 0.245 149 D C -0.804 175.501 176.300 0.008 0.000 1.069 149 D CA -0.262 53.837 54.000 0.165 0.000 0.831 149 D CB 2.275 43.173 40.800 0.164 0.000 1.204 149 D HN 0.026 nan 8.370 nan 0.000 0.503 150 S N 1.582 117.390 115.700 0.179 0.000 2.451 150 S HA 0.557 5.026 4.470 -0.001 0.000 0.301 150 S C 0.066 174.618 174.600 -0.080 0.000 1.116 150 S CA -0.583 57.651 58.200 0.057 0.000 1.093 150 S CB 0.885 64.284 63.200 0.332 0.000 1.017 150 S HN 0.300 nan 8.310 nan 0.000 0.482 151 I N 4.454 124.872 120.570 -0.254 0.000 2.476 151 I HA 0.302 4.472 4.170 -0.001 0.000 0.281 151 I C -0.897 175.078 176.117 -0.237 0.000 1.040 151 I CA -0.474 60.748 61.300 -0.130 0.000 1.094 151 I CB 1.082 39.086 38.000 0.006 0.000 1.219 151 I HN 0.509 nan 8.210 nan 0.000 0.450 152 H N 5.763 124.820 119.070 -0.022 0.000 2.587 152 H HA 0.461 5.016 4.556 -0.001 0.000 0.325 152 H C -0.844 174.416 175.328 -0.113 0.000 1.012 152 H CA -0.564 55.445 56.048 -0.066 0.000 1.213 152 H CB 2.602 32.292 29.762 -0.120 0.000 1.431 152 H HN 0.174 nan 8.280 nan 0.000 0.492 153 V N 4.817 124.740 119.914 0.016 0.000 2.357 153 V HA 0.163 4.282 4.120 -0.001 0.000 0.284 153 V C 0.076 176.121 176.094 -0.081 0.000 1.018 153 V CA -0.671 61.587 62.300 -0.070 0.000 0.841 153 V CB 2.013 33.815 31.823 -0.035 0.000 0.991 153 V HN 0.425 nan 8.190 nan 0.000 0.437 154 V N 5.056 124.867 119.914 -0.171 0.000 2.581 154 V HA 0.634 4.754 4.120 -0.001 0.000 0.303 154 V C -0.376 175.528 176.094 -0.317 0.000 1.041 154 V CA -0.288 61.900 62.300 -0.188 0.000 0.907 154 V CB 1.972 33.699 31.823 -0.160 0.000 0.994 154 V HN 1.014 nan 8.190 nan 0.000 0.442 155 E N 4.443 124.477 120.200 -0.275 0.000 2.199 155 E HA 0.630 4.979 4.350 -0.001 0.000 0.265 155 E C -1.850 174.491 176.600 -0.431 0.000 0.882 155 E CA -0.600 55.591 56.400 -0.348 0.000 0.759 155 E CB 2.048 31.641 29.700 -0.178 0.000 1.148 155 E HN 0.554 nan 8.360 nan 0.000 0.412 156 V N 5.089 124.586 119.914 -0.695 0.000 2.378 156 V HA 0.281 4.400 4.120 -0.001 0.000 0.288 156 V C -0.537 175.227 176.094 -0.549 0.000 1.016 156 V CA -0.880 60.919 62.300 -0.834 0.000 0.840 156 V CB 1.412 32.387 31.823 -1.413 0.000 0.994 156 V HN 0.667 nan 8.190 nan 0.000 0.431 157 Q N 3.600 123.192 119.800 -0.347 0.000 2.368 157 Q HA 0.444 4.784 4.340 -0.001 0.000 0.263 157 Q C -0.463 175.471 176.000 -0.109 0.000 1.009 157 Q CA -0.320 55.393 55.803 -0.150 0.000 0.818 157 Q CB 2.494 31.200 28.738 -0.052 0.000 1.239 157 Q HN 0.758 nan 8.270 nan 0.000 0.464 158 E N 1.619 121.796 120.200 -0.037 0.000 2.343 158 E HA 0.211 4.560 4.350 -0.001 0.000 0.269 158 E C -0.504 176.110 176.600 0.024 0.000 1.047 158 E CA -0.318 56.101 56.400 0.031 0.000 0.874 158 E CB 0.942 30.711 29.700 0.115 0.000 1.033 158 E HN 0.141 nan 8.360 nan 0.000 0.409 159 K N 0.394 120.808 120.400 0.023 0.000 2.179 159 K HA 0.219 4.539 4.320 -0.001 0.000 0.238 159 K C -0.004 176.600 176.600 0.007 0.000 1.033 159 K CA -0.354 55.935 56.287 0.005 0.000 0.926 159 K CB 0.657 33.160 32.500 0.005 0.000 1.151 159 K HN 0.212 nan 8.250 nan 0.000 0.492 160 S N 0.880 116.574 115.700 -0.010 0.000 4.053 160 S HA 0.068 4.537 4.470 -0.001 0.000 0.184 160 S C -0.227 174.374 174.600 0.003 0.000 1.324 160 S CA -0.013 58.181 58.200 -0.010 0.000 0.956 160 S CB -0.710 62.476 63.200 -0.023 0.000 1.503 160 S HN 0.554 nan 8.310 nan 0.000 0.440 161 S N 0.140 115.849 115.700 0.014 0.000 4.696 161 S HA 0.246 4.715 4.470 -0.001 0.000 0.185 161 S C 0.729 175.342 174.600 0.022 0.000 1.139 161 S CA -0.270 57.939 58.200 0.015 0.000 1.227 161 S CB 0.012 63.219 63.200 0.012 0.000 1.682 161 S HN 0.539 nan 8.310 nan 0.000 0.551 162 G N 1.896 110.715 108.800 0.032 0.000 2.384 162 G HA2 0.544 4.504 3.960 -0.001 0.000 0.316 162 G HA3 0.544 4.504 3.960 -0.001 0.000 0.316 162 G C -0.078 174.836 174.900 0.023 0.000 1.160 162 G CA -0.469 44.653 45.100 0.037 0.000 0.936 162 G HN 0.104 nan 8.290 nan 0.000 0.455 163 R N 1.675 122.187 120.500 0.019 0.000 2.546 163 R HA 0.261 4.600 4.340 -0.001 0.000 0.320 163 R C -0.159 176.157 176.300 0.028 0.000 1.021 163 R CA -0.223 55.885 56.100 0.012 0.000 1.088 163 R CB 0.292 30.598 30.300 0.009 0.000 1.278 163 R HN 0.443 nan 8.270 nan 0.000 0.557 164 T N 0.001 114.581 114.554 0.044 0.000 2.942 164 T HA 0.677 5.027 4.350 -0.001 0.000 0.327 164 T C -1.506 173.238 174.700 0.073 0.000 1.360 164 T CA -0.528 61.613 62.100 0.069 0.000 1.055 164 T CB 2.372 71.273 68.868 0.055 0.000 1.261 164 T HN 0.195 nan 8.240 nan 0.000 0.485 165 A N 1.587 124.461 122.820 0.090 0.000 2.566 165 A HA 0.805 5.125 4.320 -0.001 0.000 0.292 165 A C -1.715 175.797 177.584 -0.120 0.000 1.112 165 A CA -0.652 51.349 52.037 -0.061 0.000 0.707 165 A CB 1.378 20.276 19.000 -0.169 0.000 1.302 165 A HN 0.913 nan 8.150 nan 0.000 0.409 166 H N -0.199 118.675 119.070 -0.326 0.000 2.476 166 H HA 0.663 5.219 4.556 -0.001 0.000 0.328 166 H C -1.858 173.223 175.328 -0.411 0.000 1.073 166 H CA -0.124 55.794 56.048 -0.217 0.000 1.229 166 H CB 0.618 30.309 29.762 -0.117 0.000 1.432 166 H HN 0.501 nan 8.280 nan 0.000 0.477 167 Y N 3.297 123.309 120.300 -0.480 0.000 2.364 167 Y HA 0.286 4.835 4.550 -0.001 0.000 0.340 167 Y C -0.104 175.540 175.900 -0.426 0.000 0.975 167 Y CA -0.926 56.959 58.100 -0.358 0.000 1.089 167 Y CB 1.624 39.947 38.460 -0.229 0.000 1.192 167 Y HN 0.501 nan 8.280 nan 0.000 0.454 168 K N 3.734 124.052 120.400 -0.137 0.000 2.413 168 K HA 0.642 4.961 4.320 -0.001 0.000 0.257 168 K C -2.092 174.478 176.600 -0.049 0.000 0.946 168 K CA -0.788 55.448 56.287 -0.085 0.000 0.823 168 K CB 1.097 33.580 32.500 -0.029 0.000 1.109 168 K HN 0.630 nan 8.250 nan 0.000 0.427 169 L N 3.304 124.510 121.223 -0.028 0.000 2.341 169 L HA 0.566 4.905 4.340 -0.001 0.000 0.278 169 L C -1.392 175.489 176.870 0.018 0.000 1.005 169 L CA 0.190 55.022 54.840 -0.013 0.000 0.818 169 L CB 2.250 44.297 42.059 -0.020 0.000 1.259 169 L HN 0.672 nan 8.230 nan 0.000 0.418 170 T N 3.172 117.746 114.554 0.034 0.000 2.847 170 T HA 0.560 4.910 4.350 -0.001 0.000 0.291 170 T C -0.646 174.094 174.700 0.066 0.000 0.998 170 T CA -0.456 61.673 62.100 0.048 0.000 0.967 170 T CB 1.082 69.980 68.868 0.049 0.000 0.954 170 T HN 0.591 nan 8.240 nan 0.000 0.441 171 S N 2.320 118.064 115.700 0.073 0.000 2.473 171 S HA 0.709 5.178 4.470 -0.001 0.000 0.307 171 S C -0.185 174.395 174.600 -0.034 0.000 1.094 171 S CA -0.721 57.514 58.200 0.060 0.000 1.070 171 S CB 1.519 64.856 63.200 0.229 0.000 1.019 171 S HN 0.654 nan 8.310 nan 0.000 0.480 172 T N 2.474 116.954 114.554 -0.123 0.000 2.824 172 T HA 0.554 4.903 4.350 -0.001 0.000 0.282 172 T C -0.729 173.847 174.700 -0.207 0.000 0.993 172 T CA -0.474 61.553 62.100 -0.121 0.000 0.967 172 T CB 1.268 70.097 68.868 -0.065 0.000 0.960 172 T HN 0.331 nan 8.240 nan 0.000 0.441 173 V N 4.761 124.530 119.914 -0.242 0.000 2.495 173 V HA 0.509 4.629 4.120 -0.001 0.000 0.298 173 V C -0.251 175.582 176.094 -0.434 0.000 1.031 173 V CA -0.841 61.215 62.300 -0.407 0.000 0.871 173 V CB 1.637 33.113 31.823 -0.579 0.000 0.988 173 V HN 0.858 nan 8.190 nan 0.000 0.432 174 M N 5.950 125.291 119.600 -0.431 0.000 2.238 174 M HA 0.623 5.102 4.480 -0.001 0.000 0.350 174 M C -1.105 174.782 176.300 -0.688 0.000 1.138 174 M CA -0.612 54.398 55.300 -0.483 0.000 1.040 174 M CB 1.776 34.302 32.600 -0.124 0.000 1.639 174 M HN 0.465 nan 8.290 nan 0.000 0.451 175 L N 3.879 124.573 121.223 -0.881 0.000 2.381 175 L HA 0.672 5.011 4.340 -0.001 0.000 0.274 175 L C -2.323 174.189 176.870 -0.598 0.000 0.988 175 L CA -0.010 54.428 54.840 -0.670 0.000 0.824 175 L CB 1.431 43.003 42.059 -0.812 0.000 1.263 175 L HN 0.702 nan 8.230 nan 0.000 0.410 176 W N 6.484 127.832 121.300 0.080 0.000 2.619 176 W HA 0.735 5.395 4.660 -0.000 0.000 0.327 176 W C -1.320 175.286 176.519 0.146 0.000 1.027 176 W CA -0.449 56.971 57.345 0.124 0.000 1.233 176 W CB 1.556 31.065 29.460 0.083 0.000 1.370 176 W HN 0.276 nan 8.180 nan 0.000 0.453 177 L N 3.549 124.987 121.223 0.359 0.000 2.408 177 L HA 0.609 4.949 4.340 -0.001 0.000 0.268 177 L C -0.382 176.627 176.870 0.231 0.000 0.986 177 L CA -0.970 54.040 54.840 0.283 0.000 0.820 177 L CB 2.178 44.420 42.059 0.306 0.000 1.303 177 L HN 0.305 nan 8.230 nan 0.000 0.411 178 Q N 1.724 121.632 119.800 0.180 0.000 2.352 178 Q HA 0.567 4.907 4.340 -0.001 0.000 0.270 178 Q C -1.812 174.251 176.000 0.106 0.000 1.006 178 Q CA -0.259 55.626 55.803 0.136 0.000 0.880 178 Q CB 3.002 31.814 28.738 0.124 0.000 1.392 178 Q HN 0.683 nan 8.270 nan 0.000 0.401 179 T N 2.247 116.853 114.554 0.087 0.000 2.840 179 T HA 0.502 4.852 4.350 -0.001 0.000 0.317 179 T C -1.870 172.862 174.700 0.055 0.000 1.401 179 T CA -0.487 61.654 62.100 0.069 0.000 1.028 179 T CB 1.140 70.050 68.868 0.071 0.000 1.317 179 T HN 0.524 nan 8.240 nan 0.000 0.495 180 N N 2.925 121.652 118.700 0.044 0.000 2.617 180 N HA 0.364 5.104 4.740 -0.001 0.000 0.263 180 N C -1.295 174.233 175.510 0.030 0.000 1.074 180 N CA -0.429 52.642 53.050 0.035 0.000 0.841 180 N CB 0.745 39.250 38.487 0.030 0.000 1.221 180 N HN 0.567 nan 8.380 nan 0.000 0.529 181 K N 1.044 121.462 120.400 0.030 0.000 2.259 181 K HA 0.330 4.649 4.320 -0.001 0.000 0.249 181 K C 1.134 177.747 176.600 0.022 0.000 0.942 181 K CA -0.669 55.633 56.287 0.026 0.000 0.816 181 K CB 1.744 34.261 32.500 0.028 0.000 1.155 181 K HN 0.462 nan 8.250 nan 0.000 0.428 182 T N -1.454 113.111 114.554 0.018 0.000 2.746 182 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 182 T C 1.982 176.691 174.700 0.016 0.000 1.039 182 T CA 1.415 63.525 62.100 0.016 0.000 1.142 182 T CB -0.490 68.386 68.868 0.013 0.000 0.866 182 T HN 0.778 nan 8.240 nan 0.000 0.444 183 G N 1.669 110.479 108.800 0.017 0.000 2.440 183 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.218 183 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.218 183 G C 1.823 176.735 174.900 0.019 0.000 1.154 183 G CA 1.369 46.479 45.100 0.017 0.000 0.767 183 G HN 0.748 nan 8.290 nan 0.000 0.552 184 S N -0.763 114.950 115.700 0.022 0.000 2.523 184 S HA 0.471 4.941 4.470 -0.001 0.000 0.217 184 S C 1.376 175.991 174.600 0.024 0.000 0.996 184 S CA 0.854 59.069 58.200 0.025 0.000 0.921 184 S CB 0.308 63.527 63.200 0.031 0.000 0.829 184 S HN 1.577 nan 8.310 nan 0.000 0.495 185 G N 1.457 110.270 108.800 0.023 0.000 2.601 185 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.252 185 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.252 185 G C -0.283 174.633 174.900 0.027 0.000 1.294 185 G CA -0.183 44.930 45.100 0.022 0.000 0.912 185 G HN 0.712 nan 8.290 nan 0.000 0.574 186 T N 0.775 115.345 114.554 0.027 0.000 2.869 186 T HA 0.532 4.881 4.350 -0.001 0.000 0.295 186 T C 0.419 175.141 174.700 0.038 0.000 0.987 186 T CA 0.757 62.876 62.100 0.033 0.000 1.109 186 T CB 1.198 70.084 68.868 0.029 0.000 0.932 186 T HN 0.710 nan 8.240 nan 0.000 0.518 187 M N 4.006 123.636 119.600 0.050 0.000 2.213 187 M HA 0.397 4.877 4.480 -0.001 0.000 0.286 187 M C -1.480 174.864 176.300 0.075 0.000 1.008 187 M CA -0.672 54.662 55.300 0.056 0.000 0.937 187 M CB 1.256 33.893 32.600 0.062 0.000 1.600 187 M HN 0.450 nan 8.290 nan 0.000 0.450 188 N N 5.369 124.112 118.700 0.071 0.000 2.491 188 N HA 0.414 5.153 4.740 -0.001 0.000 0.274 188 N C -2.377 173.184 175.510 0.084 0.000 1.023 188 N CA -0.389 52.721 53.050 0.100 0.000 0.902 188 N CB 1.777 40.323 38.487 0.097 0.000 1.267 188 N HN 0.749 nan 8.380 nan 0.000 0.503 189 L N 3.500 124.789 121.223 0.110 0.000 2.318 189 L HA 0.833 5.172 4.340 -0.001 0.000 0.277 189 L C -0.157 176.769 176.870 0.093 0.000 1.008 189 L CA -0.211 54.646 54.840 0.029 0.000 0.846 189 L CB 1.032 43.116 42.059 0.043 0.000 1.220 189 L HN 0.602 nan 8.230 nan 0.000 0.423 190 G N 1.782 110.571 108.800 -0.019 0.000 2.695 190 G HA2 0.818 4.777 3.960 -0.001 0.000 0.290 190 G HA3 0.818 4.777 3.960 -0.001 0.000 0.290 190 G C -0.670 174.013 174.900 -0.361 0.000 1.410 190 G CA -0.214 44.847 45.100 -0.065 0.000 0.844 190 G HN 1.094 nan 8.290 nan 0.000 0.478 191 G N -1.044 107.232 108.800 -0.874 0.000 2.302 191 G HA2 0.607 4.566 3.960 -0.001 0.000 0.264 191 G HA3 0.607 4.566 3.960 -0.001 0.000 0.264 191 G C -0.439 174.118 174.900 -0.572 0.000 1.335 191 G CA 0.771 45.519 45.100 -0.588 0.000 0.982 191 G HN 2.331 nan 8.290 nan 0.000 0.473 192 S N -1.368 114.160 115.700 -0.286 0.000 2.570 192 S HA 0.823 5.292 4.470 -0.001 0.000 0.270 192 S C -1.231 173.286 174.600 -0.138 0.000 1.149 192 S CA -0.826 57.235 58.200 -0.232 0.000 0.837 192 S CB 1.895 64.990 63.200 -0.175 0.000 1.124 192 S HN 1.203 nan 8.310 nan 0.000 0.465 193 L N 1.086 122.226 121.223 -0.137 0.000 2.370 193 L HA 0.749 5.089 4.340 -0.001 0.000 0.266 193 L C -0.753 176.069 176.870 -0.079 0.000 1.002 193 L CA -0.616 54.170 54.840 -0.088 0.000 0.818 193 L CB 2.681 44.694 42.059 -0.077 0.000 1.325 193 L HN 0.825 nan 8.230 nan 0.000 0.418 194 T N 2.252 116.780 114.554 -0.044 0.000 2.881 194 T HA 0.627 4.976 4.350 -0.001 0.000 0.290 194 T C -0.657 174.040 174.700 -0.005 0.000 1.000 194 T CA -0.803 61.282 62.100 -0.025 0.000 0.978 194 T CB 1.678 70.539 68.868 -0.012 0.000 0.997 194 T HN 0.348 nan 8.240 nan 0.000 0.443 195 R N 1.873 122.379 120.500 0.009 0.000 2.867 195 R HA 0.631 4.970 4.340 -0.001 0.000 0.268 195 R C -0.882 175.436 176.300 0.031 0.000 1.014 195 R CA -0.916 55.196 56.100 0.020 0.000 0.946 195 R CB 2.094 32.409 30.300 0.025 0.000 1.208 195 R HN 0.630 nan 8.270 nan 0.000 0.477 196 Q N 1.261 121.078 119.800 0.028 0.000 2.359 196 Q HA 0.663 5.003 4.340 -0.001 0.000 0.274 196 Q C -1.476 174.539 176.000 0.024 0.000 1.074 196 Q CA -0.747 55.073 55.803 0.029 0.000 0.810 196 Q CB 2.222 30.978 28.738 0.029 0.000 1.342 196 Q HN 0.568 nan 8.270 nan 0.000 0.427 197 M N 0.226 119.836 119.600 0.018 0.000 2.578 197 M HA 0.589 5.069 4.480 -0.001 0.000 0.276 197 M C -1.955 174.342 176.300 -0.006 0.000 1.245 197 M CA -0.535 54.771 55.300 0.011 0.000 0.871 197 M CB 2.078 34.681 32.600 0.006 0.000 1.722 197 M HN 0.447 nan 8.290 nan 0.000 0.473 198 E N 0.194 120.388 120.200 -0.010 0.000 2.383 198 E HA 0.779 5.129 4.350 -0.001 0.000 0.275 198 E C -1.785 174.769 176.600 -0.077 0.000 0.918 198 E CA -1.164 55.188 56.400 -0.080 0.000 0.764 198 E CB 3.129 32.793 29.700 -0.060 0.000 1.252 198 E HN 0.761 nan 8.360 nan 0.000 0.449 199 K N 1.225 121.525 120.400 -0.166 0.000 2.523 199 K HA 0.232 4.551 4.320 -0.001 0.000 0.257 199 K C -1.702 174.906 176.600 0.012 0.000 0.932 199 K CA -0.719 55.547 56.287 -0.035 0.000 0.812 199 K CB 1.945 34.431 32.500 -0.022 0.000 1.326 199 K HN 0.487 nan 8.250 nan 0.000 0.433 200 D N 2.487 122.964 120.400 0.128 0.000 2.249 200 D HA 0.240 4.879 4.640 -0.001 0.000 0.246 200 D C -0.740 175.663 176.300 0.172 0.000 1.114 200 D CA 0.084 54.203 54.000 0.198 0.000 0.854 200 D CB 1.875 42.786 40.800 0.184 0.000 1.132 200 D HN 0.379 nan 8.370 nan 0.000 0.461 201 E N 0.030 120.384 120.200 0.255 0.000 2.312 201 E HA 0.356 4.706 4.350 -0.001 0.000 0.267 201 E C -0.981 175.723 176.600 0.173 0.000 0.894 201 E CA -0.686 55.828 56.400 0.189 0.000 0.773 201 E CB 1.387 31.183 29.700 0.160 0.000 1.241 201 E HN 0.074 nan 8.360 nan 0.000 0.432 202 T N 1.319 115.929 114.554 0.093 0.000 2.870 202 T HA 0.290 4.639 4.350 -0.001 0.000 0.300 202 T C -0.411 174.326 174.700 0.062 0.000 0.989 202 T CA -0.381 61.757 62.100 0.065 0.000 1.139 202 T CB 0.303 69.189 68.868 0.031 0.000 0.920 202 T HN 0.188 nan 8.240 nan 0.000 0.537 203 V N 4.210 124.148 119.914 0.039 0.000 2.347 203 V HA 0.671 4.790 4.120 -0.001 0.000 0.280 203 V C 0.275 176.343 176.094 -0.043 0.000 1.021 203 V CA -0.636 61.644 62.300 -0.034 0.000 0.847 203 V CB 0.769 32.517 31.823 -0.124 0.000 0.990 203 V HN 1.103 nan 8.190 nan 0.000 0.444 204 S N 1.864 117.536 115.700 -0.047 0.000 2.671 204 S HA 0.374 4.843 4.470 -0.001 0.000 0.277 204 S C 0.583 175.160 174.600 -0.038 0.000 1.165 204 S CA -0.129 58.051 58.200 -0.035 0.000 0.822 204 S CB 1.880 65.069 63.200 -0.018 0.000 1.150 204 S HN 0.687 nan 8.310 nan 0.000 0.479 205 D N 1.155 121.538 120.400 -0.027 0.000 2.218 205 D HA -0.143 4.497 4.640 -0.001 0.000 0.204 205 D C 1.640 177.928 176.300 -0.020 0.000 0.976 205 D CA 1.815 55.801 54.000 -0.023 0.000 0.853 205 D CB -0.641 40.149 40.800 -0.016 0.000 0.939 205 D HN 0.599 nan 8.370 nan 0.000 0.481 206 S N -1.594 114.095 115.700 -0.018 0.000 2.593 206 S HA 0.140 4.610 4.470 -0.001 0.000 0.217 206 S C 0.867 175.456 174.600 -0.019 0.000 0.966 206 S CA -0.186 58.004 58.200 -0.016 0.000 0.914 206 S CB 0.045 63.238 63.200 -0.013 0.000 0.776 206 S HN 0.137 nan 8.310 nan 0.000 0.523 207 S N 3.183 118.869 115.700 -0.023 0.000 2.386 207 S HA 0.434 4.903 4.470 -0.001 0.000 0.152 207 S C -2.959 171.621 174.600 -0.034 0.000 1.511 207 S CA -1.152 57.032 58.200 -0.026 0.000 1.246 207 S CB 0.943 64.130 63.200 -0.022 0.000 1.338 207 S HN 0.291 nan 8.310 nan 0.000 0.409 208 P HA 0.275 nan 4.420 nan 0.000 0.276 208 P C 0.793 178.108 177.300 0.025 0.000 1.261 208 P CA -0.275 62.801 63.100 -0.041 0.000 0.800 208 P CB 0.518 32.212 31.700 -0.010 0.000 1.066 209 H N 0.305 119.459 119.070 0.141 0.000 2.325 209 H HA -0.146 4.410 4.556 -0.001 0.000 0.293 209 H C 1.932 177.351 175.328 0.153 0.000 1.106 209 H CA 1.797 57.990 56.048 0.242 0.000 1.247 209 H CB -0.774 29.198 29.762 0.349 0.000 1.359 209 H HN 0.345 nan 8.280 nan 0.000 0.488 210 I N 0.394 121.100 120.570 0.227 0.000 2.252 210 I HA -0.226 3.944 4.170 -0.001 0.000 0.245 210 I C 2.828 178.961 176.117 0.026 0.000 1.102 210 I CA 0.928 62.310 61.300 0.136 0.000 1.385 210 I CB -0.330 37.728 38.000 0.096 0.000 1.064 210 I HN 0.168 nan 8.210 nan 0.000 0.414 211 A N 1.150 123.966 122.820 -0.006 0.000 1.892 211 A HA -0.254 4.065 4.320 -0.001 0.000 0.218 211 A C 2.096 179.630 177.584 -0.083 0.000 1.188 211 A CA 2.217 54.223 52.037 -0.052 0.000 0.631 211 A CB -0.744 18.231 19.000 -0.041 0.000 0.822 211 A HN 0.438 nan 8.150 nan 0.000 0.447 212 N N -0.129 118.511 118.700 -0.101 0.000 2.142 212 N HA -0.059 4.680 4.740 -0.001 0.000 0.186 212 N C 1.682 176.997 175.510 -0.324 0.000 1.023 212 N CA 1.493 54.387 53.050 -0.261 0.000 0.852 212 N CB -0.416 37.812 38.487 -0.431 0.000 0.998 212 N HN 0.579 nan 8.380 nan 0.000 0.424 213 I N 0.635 121.087 120.570 -0.196 0.000 2.252 213 I HA -0.120 4.050 4.170 -0.001 0.000 0.245 213 I C 2.429 178.535 176.117 -0.017 0.000 1.102 213 I CA 1.065 62.304 61.300 -0.101 0.000 1.385 213 I CB -0.541 37.505 38.000 0.077 0.000 1.064 213 I HN 0.118 nan 8.210 nan 0.000 0.414 214 G N 0.650 109.448 108.800 -0.004 0.000 2.440 214 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.218 214 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.218 214 G C 1.821 176.657 174.900 -0.107 0.000 1.154 214 G CA 0.475 45.516 45.100 -0.099 0.000 0.767 214 G HN 0.273 nan 8.290 nan 0.000 0.552 215 R N -0.328 120.114 120.500 -0.097 0.000 2.081 215 R HA 0.095 4.434 4.340 -0.001 0.000 0.235 215 R C 2.642 178.894 176.300 -0.080 0.000 1.131 215 R CA 0.842 56.899 56.100 -0.070 0.000 0.960 215 R CB -0.397 29.858 30.300 -0.075 0.000 0.856 215 R HN 0.336 nan 8.270 nan 0.000 0.436 216 L N -0.003 121.146 121.223 -0.123 0.000 2.027 216 L HA -0.153 4.187 4.340 -0.001 0.000 0.206 216 L C 2.419 179.216 176.870 -0.121 0.000 1.074 216 L CA 0.999 55.767 54.840 -0.119 0.000 0.745 216 L CB -0.528 41.437 42.059 -0.157 0.000 0.898 216 L HN 0.033 nan 8.230 nan 0.000 0.433 217 V N 0.242 120.050 119.914 -0.177 0.000 2.287 217 V HA -0.326 3.793 4.120 -0.001 0.000 0.248 217 V C 2.538 178.496 176.094 -0.227 0.000 1.053 217 V CA 2.194 64.286 62.300 -0.345 0.000 1.027 217 V CB -0.522 31.022 31.823 -0.464 0.000 0.646 217 V HN 0.543 nan 8.190 nan 0.000 0.447 218 E N -0.028 120.102 120.200 -0.116 0.000 2.058 218 E HA -0.294 4.055 4.350 -0.001 0.000 0.194 218 E C 1.857 178.473 176.600 0.026 0.000 0.997 218 E CA 1.808 58.239 56.400 0.052 0.000 0.801 218 E CB -0.143 29.674 29.700 0.194 0.000 0.746 218 E HN 0.608 nan 8.360 nan 0.000 0.450 219 D N 0.227 120.633 120.400 0.010 0.000 2.097 219 D HA -0.191 4.449 4.640 -0.001 0.000 0.195 219 D C 1.937 178.255 176.300 0.029 0.000 0.989 219 D CA 1.479 55.490 54.000 0.020 0.000 0.827 219 D CB -0.301 40.502 40.800 0.005 0.000 0.966 219 D HN 0.261 nan 8.370 nan 0.000 0.456 220 M N 0.731 120.343 119.600 0.020 0.000 2.132 220 M HA -0.097 4.383 4.480 -0.001 0.000 0.263 220 M C 1.867 178.242 176.300 0.126 0.000 1.065 220 M CA 1.587 56.924 55.300 0.061 0.000 1.122 220 M CB -0.097 32.541 32.600 0.063 0.000 1.365 220 M HN -0.082 nan 8.290 nan 0.000 0.411 221 E N -0.344 119.951 120.200 0.158 0.000 2.077 221 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 221 E C 1.589 178.286 176.600 0.161 0.000 0.989 221 E CA 1.436 57.994 56.400 0.263 0.000 0.800 221 E CB -0.036 29.880 29.700 0.359 0.000 0.746 221 E HN 0.566 nan 8.360 nan 0.000 0.452 222 N N 0.838 119.574 118.700 0.061 0.000 2.104 222 N HA -0.193 4.547 4.740 -0.001 0.000 0.190 222 N C 1.642 177.199 175.510 0.079 0.000 1.024 222 N CA 1.301 54.380 53.050 0.049 0.000 0.853 222 N CB -0.300 38.213 38.487 0.044 0.000 1.008 222 N HN 0.055 nan 8.380 nan 0.000 0.424 223 K N 1.312 121.757 120.400 0.074 0.000 2.025 223 K HA 0.089 4.408 4.320 -0.001 0.000 0.207 223 K C 1.834 178.476 176.600 0.070 0.000 1.049 223 K CA 0.955 57.281 56.287 0.064 0.000 0.933 223 K CB -0.482 32.049 32.500 0.052 0.000 0.714 223 K HN 0.160 nan 8.250 nan 0.000 0.438 224 I N 0.543 121.165 120.570 0.086 0.000 2.315 224 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 224 I C 2.704 178.863 176.117 0.070 0.000 1.117 224 I CA 1.029 62.365 61.300 0.060 0.000 1.404 224 I CB -0.314 37.716 38.000 0.051 0.000 1.071 224 I HN 0.253 nan 8.210 nan 0.000 0.419 225 R N 0.566 121.167 120.500 0.168 0.000 2.096 225 R HA -0.244 4.096 4.340 -0.001 0.000 0.240 225 R C 2.489 178.866 176.300 0.130 0.000 1.139 225 R CA 2.243 58.481 56.100 0.231 0.000 0.952 225 R CB -0.372 30.091 30.300 0.271 0.000 0.854 225 R HN 0.240 nan 8.270 nan 0.000 0.436 226 S N -0.777 114.983 115.700 0.099 0.000 2.368 226 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 226 S C 1.728 176.367 174.600 0.066 0.000 1.030 226 S CA 1.894 60.142 58.200 0.081 0.000 0.999 226 S CB -0.237 63.003 63.200 0.066 0.000 0.844 226 S HN 0.534 nan 8.310 nan 0.000 0.459 227 T N 2.880 117.462 114.554 0.047 0.000 2.746 227 T HA 0.019 4.369 4.350 -0.001 0.000 0.267 227 T C 1.753 176.465 174.700 0.019 0.000 1.039 227 T CA 1.412 63.529 62.100 0.029 0.000 1.142 227 T CB -0.445 68.432 68.868 0.016 0.000 0.866 227 T HN 0.319 nan 8.240 nan 0.000 0.444 228 L N 1.317 122.531 121.223 -0.016 0.000 2.042 228 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 228 L C 2.646 179.486 176.870 -0.050 0.000 1.076 228 L CA 1.380 56.163 54.840 -0.095 0.000 0.749 228 L CB -0.656 41.229 42.059 -0.290 0.000 0.893 228 L HN 0.269 nan 8.230 nan 0.000 0.432 229 N N 0.181 118.923 118.700 0.071 0.000 2.084 229 N HA -0.210 4.529 4.740 -0.001 0.000 0.190 229 N C 1.735 177.354 175.510 0.182 0.000 1.030 229 N CA 1.606 54.800 53.050 0.240 0.000 0.849 229 N CB 0.040 38.664 38.487 0.228 0.000 1.012 229 N HN 0.318 nan 8.380 nan 0.000 0.423 230 E N -0.288 119.975 120.200 0.104 0.000 2.051 230 E HA -0.124 4.226 4.350 -0.001 0.000 0.192 230 E C 2.050 178.673 176.600 0.038 0.000 0.991 230 E CA 1.343 57.788 56.400 0.075 0.000 0.799 230 E CB -0.111 29.619 29.700 0.051 0.000 0.748 230 E HN 0.456 nan 8.360 nan 0.000 0.449 231 I N -0.210 120.372 120.570 0.020 0.000 2.202 231 I HA -0.255 3.914 4.170 -0.001 0.000 0.242 231 I C 2.025 178.085 176.117 -0.096 0.000 1.091 231 I CA 1.212 62.499 61.300 -0.021 0.000 1.368 231 I CB -0.275 37.720 38.000 -0.008 0.000 1.058 231 I HN 0.119 nan 8.210 nan 0.000 0.410 232 Y N -0.187 119.871 120.300 -0.403 0.000 2.153 232 Y HA -0.167 4.383 4.550 -0.000 0.000 0.289 232 Y C 2.016 177.537 175.900 -0.631 0.000 1.127 232 Y CA 1.311 58.992 58.100 -0.697 0.000 1.131 232 Y CB -0.073 37.641 38.460 -1.244 0.000 0.995 232 Y HN 0.003 nan 8.280 nan 0.000 0.505 233 F N -1.954 118.090 119.950 0.158 0.000 2.721 233 F HA 0.299 4.826 4.527 0.000 0.000 0.301 233 F C 1.679 177.512 175.800 0.056 0.000 1.096 233 F CA 0.353 58.409 58.000 0.093 0.000 1.308 233 F CB -0.375 38.677 39.000 0.087 0.000 1.086 233 F HN -0.054 nan 8.300 nan 0.000 0.587 234 G N 0.138 109.017 108.800 0.132 0.000 2.710 234 G HA2 0.030 3.989 3.960 -0.001 0.000 0.215 234 G HA3 0.030 3.989 3.960 -0.001 0.000 0.215 234 G C 1.612 176.534 174.900 0.035 0.000 1.345 234 G CA -0.095 45.057 45.100 0.087 0.000 0.812 234 G HN -0.029 nan 8.290 nan 0.000 0.606 235 K N 0.703 121.106 120.400 0.004 0.000 2.002 235 K HA -0.118 4.201 4.320 -0.001 0.000 0.209 235 K C 2.905 179.481 176.600 -0.041 0.000 1.048 235 K CA 2.042 58.317 56.287 -0.021 0.000 0.930 235 K CB -0.740 31.740 32.500 -0.033 0.000 0.714 235 K HN 0.468 nan 8.250 nan 0.000 0.438 236 T N -0.111 114.395 114.554 -0.080 0.000 2.788 236 T HA -0.163 4.186 4.350 -0.001 0.000 0.268 236 T C 2.013 176.687 174.700 -0.043 0.000 1.044 236 T CA 1.412 63.456 62.100 -0.094 0.000 1.139 236 T CB -0.065 68.699 68.868 -0.174 0.000 0.867 236 T HN 0.201 nan 8.240 nan 0.000 0.454 237 K N 0.991 121.386 120.400 -0.009 0.000 2.057 237 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 237 K C 1.870 178.479 176.600 0.015 0.000 1.049 237 K CA 1.883 58.185 56.287 0.024 0.000 0.931 237 K CB -0.298 32.242 32.500 0.067 0.000 0.714 237 K HN 0.248 nan 8.250 nan 0.000 0.440 238 D N 0.727 121.134 120.400 0.012 0.000 2.144 238 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 238 D C 1.867 178.166 176.300 -0.001 0.000 0.984 238 D CA 1.066 55.071 54.000 0.008 0.000 0.834 238 D CB -0.098 40.707 40.800 0.009 0.000 0.955 238 D HN 0.313 nan 8.370 nan 0.000 0.465 239 I N 0.237 120.800 120.570 -0.012 0.000 2.179 239 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 239 I C 2.410 178.519 176.117 -0.012 0.000 1.088 239 I CA 0.585 61.875 61.300 -0.017 0.000 1.357 239 I CB -0.288 37.693 38.000 -0.031 0.000 1.051 239 I HN -0.110 nan 8.210 nan 0.000 0.409 240 V N 1.380 121.287 119.914 -0.011 0.000 2.282 240 V HA -0.325 3.795 4.120 -0.001 0.000 0.249 240 V C 2.121 178.216 176.094 0.001 0.000 1.057 240 V CA 2.167 64.464 62.300 -0.005 0.000 1.032 240 V CB -0.853 30.971 31.823 0.001 0.000 0.645 240 V HN 0.479 nan 8.190 nan 0.000 0.447 241 N N 0.611 119.314 118.700 0.005 0.000 2.381 241 N HA -0.075 4.665 4.740 -0.001 0.000 0.182 241 N C 1.785 177.298 175.510 0.004 0.000 1.025 241 N CA 1.346 54.401 53.050 0.007 0.000 0.888 241 N CB -0.413 38.081 38.487 0.012 0.000 0.965 241 N HN 0.560 nan 8.380 nan 0.000 0.438 242 G N 0.428 109.229 108.800 0.001 0.000 2.534 242 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.217 242 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.217 242 G C 1.533 176.432 174.900 -0.002 0.000 1.128 242 G CA 0.050 45.150 45.100 -0.000 0.000 0.784 242 G HN 0.230 nan 8.290 nan 0.000 0.542 243 L N -1.199 120.023 121.223 -0.002 0.000 2.313 243 L HA 0.267 4.606 4.340 -0.001 0.000 0.214 243 L C 1.644 178.514 176.870 -0.000 0.000 1.119 243 L CA 0.409 55.248 54.840 -0.002 0.000 0.809 243 L CB -0.041 42.015 42.059 -0.004 0.000 0.933 243 L HN 0.118 nan 8.230 nan 0.000 0.449 244 R N 0.000 120.501 120.500 0.002 0.000 2.786 244 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 244 R CA 0.000 56.102 56.100 0.003 0.000 0.921 244 R CB 0.000 30.302 30.300 0.004 0.000 0.687 244 R HN 0.000 nan 8.270 nan 0.000 0.535