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 2o8y_1_A DATA FIRST_RESID 165 DATA SEQUENCE FHSFSFYELK NVTNNFDERP ISVGGNKXGE GGFGVVYKGY VNNTTVAVKK DATA SEQUENCE LXXXXXXXXX XLKQQFDQEI KVXAKCQHEN LVELLGFSSD GDDLCLVYVY DATA SEQUENCE XPNGSLLDRL SCLDGTPPLS WHXRCKIAQG AANGINFLHE NHHIHRDIKS DATA SEQUENCE ANILLDEAFT AKISDFGLAR ASXXXXXXVX XSRIVGTTAY XAPEALRGEI DATA SEQUENCE TPKSDIYSFG VVLLEIITGL PAVDEHREPQ LLLDIKEEIE DEEKTIEDYI DATA SEQUENCE DKKXNDADST SVEAXYSVAS QCLHEKKNKR PDIKKVQQLL QEXTA 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 165 F HA 0.000 nan 4.527 nan 0.000 0.279 165 F C 0.000 175.802 175.800 0.003 0.000 0.967 165 F CA 0.000 58.005 58.000 0.009 0.000 1.383 165 F CB 0.000 39.010 39.000 0.017 0.000 1.145 166 H N 0.710 119.761 119.070 -0.031 0.000 3.099 166 H HA 0.258 4.816 4.556 0.003 0.000 0.342 166 H C -1.478 173.624 175.328 -0.378 0.000 1.054 166 H CA -0.117 55.829 56.048 -0.171 0.000 1.328 166 H CB 2.260 31.957 29.762 -0.108 0.000 1.876 166 H HN 0.561 nan 8.280 nan 0.000 0.495 167 S N 3.477 118.852 115.700 -0.542 0.000 2.603 167 S HA 0.562 5.034 4.470 0.003 0.000 0.268 167 S C -0.832 173.709 174.600 -0.098 0.000 1.317 167 S CA -0.098 57.921 58.200 -0.302 0.000 1.012 167 S CB 0.135 63.290 63.200 -0.075 0.000 0.926 167 S HN 0.331 nan 8.310 nan 0.000 0.539 168 F N 0.808 120.747 119.950 -0.018 0.000 2.613 168 F HA 0.487 5.016 4.527 0.003 0.000 0.314 168 F C 0.468 176.281 175.800 0.022 0.000 1.075 168 F CA -0.759 57.250 58.000 0.016 0.000 0.945 168 F CB 1.837 40.834 39.000 -0.006 0.000 1.310 168 F HN 0.549 nan 8.300 nan 0.000 0.467 169 S N 1.120 116.869 115.700 0.082 0.000 2.610 169 S HA 0.259 4.730 4.470 0.003 0.000 0.273 169 S C 0.863 175.470 174.600 0.012 0.000 1.274 169 S CA -0.409 57.780 58.200 -0.018 0.000 1.023 169 S CB 0.370 63.378 63.200 -0.319 0.000 0.962 169 S HN 0.537 nan 8.310 nan 0.000 0.523 170 F N 4.628 124.573 119.950 -0.008 0.000 2.014 170 F HA -0.107 4.422 4.527 0.003 0.000 0.295 170 F C 1.968 177.783 175.800 0.025 0.000 1.145 170 F CA 2.310 60.357 58.000 0.079 0.000 1.178 170 F CB -1.289 37.802 39.000 0.151 0.000 0.972 170 F HN 0.913 nan 8.300 nan 0.000 0.476 171 Y N 0.523 120.793 120.300 -0.050 0.000 2.139 171 Y HA -0.264 4.288 4.550 0.003 0.000 0.282 171 Y C 2.267 178.032 175.900 -0.225 0.000 1.179 171 Y CA 1.668 59.631 58.100 -0.228 0.000 1.161 171 Y CB -1.739 36.697 38.460 -0.039 0.000 0.970 171 Y HN 0.390 nan 8.280 nan 0.000 0.511 172 E N 0.754 120.314 120.200 -1.067 0.000 2.086 172 E HA -0.258 4.093 4.350 0.003 0.000 0.205 172 E C 1.979 178.410 176.600 -0.282 0.000 1.027 172 E CA 2.441 58.464 56.400 -0.629 0.000 0.830 172 E CB -0.391 29.000 29.700 -0.514 0.000 0.751 172 E HN 0.677 nan 8.360 nan 0.000 0.456 173 L N 0.057 121.119 121.223 -0.270 0.000 2.376 173 L HA -0.087 4.255 4.340 0.003 0.000 0.219 173 L C 2.522 179.100 176.870 -0.487 0.000 1.133 173 L CA 0.726 55.425 54.840 -0.235 0.000 0.816 173 L CB -0.225 41.775 42.059 -0.098 0.000 0.933 173 L HN 0.090 nan 8.230 nan 0.000 0.449 174 K N 0.734 120.673 120.400 -0.768 0.000 2.076 174 K HA -0.087 4.235 4.320 0.003 0.000 0.204 174 K C 1.706 177.857 176.600 -0.749 0.000 1.051 174 K CA 1.220 56.679 56.287 -1.380 0.000 0.949 174 K CB 0.057 31.836 32.500 -1.202 0.000 0.726 174 K HN 0.358 nan 8.250 nan 0.000 0.443 175 N N 0.231 118.704 118.700 -0.378 0.000 2.188 175 N HA -0.151 4.591 4.740 0.003 0.000 0.184 175 N C 1.734 177.151 175.510 -0.156 0.000 1.018 175 N CA 0.879 53.813 53.050 -0.194 0.000 0.858 175 N CB 0.041 38.500 38.487 -0.047 0.000 0.989 175 N HN -0.002 nan 8.380 nan 0.000 0.426 176 V N 1.738 121.558 119.914 -0.157 0.000 2.490 176 V HA -0.134 3.988 4.120 0.003 0.000 0.250 176 V C 1.752 177.812 176.094 -0.057 0.000 1.061 176 V CA 2.006 64.263 62.300 -0.071 0.000 1.064 176 V CB -0.596 31.181 31.823 -0.077 0.000 0.670 176 V HN 0.474 nan 8.190 nan 0.000 0.461 177 T N -2.676 111.772 114.554 -0.177 0.000 3.244 177 T HA 0.156 4.507 4.350 0.003 0.000 0.254 177 T C 0.808 175.435 174.700 -0.121 0.000 1.024 177 T CA 0.394 62.412 62.100 -0.136 0.000 0.920 177 T CB -1.004 67.734 68.868 -0.218 0.000 1.042 177 T HN 0.670 nan 8.240 nan 0.000 0.572 178 N N 2.022 120.664 118.700 -0.097 0.000 2.740 178 N HA -0.276 4.466 4.740 0.003 0.000 0.248 178 N C -0.338 175.085 175.510 -0.145 0.000 1.062 178 N CA 0.533 53.538 53.050 -0.075 0.000 0.704 178 N CB -1.276 37.214 38.487 0.005 0.000 0.968 178 N HN 0.648 nan 8.380 nan 0.000 0.547 179 N N -0.130 118.395 118.700 -0.292 0.000 2.726 179 N HA -0.220 4.522 4.740 0.003 0.000 0.253 179 N C -0.769 174.551 175.510 -0.316 0.000 1.059 179 N CA 1.438 54.261 53.050 -0.378 0.000 0.701 179 N CB -1.943 36.440 38.487 -0.174 0.000 0.899 179 N HN 0.484 nan 8.380 nan 0.000 0.548 180 F N -1.685 118.070 119.950 -0.326 0.000 2.866 180 F HA -0.282 4.247 4.527 0.003 0.000 0.254 180 F C 0.675 176.293 175.800 -0.303 0.000 1.009 180 F CA 0.804 58.450 58.000 -0.589 0.000 0.907 180 F CB -0.712 38.003 39.000 -0.476 0.000 0.859 180 F HN 0.345 nan 8.300 nan 0.000 0.842 181 D N 2.655 123.047 120.400 -0.013 0.000 2.359 181 D HA 0.026 4.668 4.640 0.003 0.000 0.250 181 D C 1.118 177.609 176.300 0.318 0.000 1.264 181 D CA 0.036 54.112 54.000 0.127 0.000 0.911 181 D CB 0.599 41.459 40.800 0.099 0.000 1.056 181 D HN 0.548 nan 8.370 nan 0.000 0.499 182 E N 3.092 123.495 120.200 0.338 0.000 2.511 182 E HA -0.012 4.339 4.350 0.003 0.000 0.196 182 E C 0.265 176.982 176.600 0.195 0.000 1.066 182 E CA 0.083 56.711 56.400 0.380 0.000 0.871 182 E CB 0.350 30.229 29.700 0.298 0.000 0.863 182 E HN 0.348 nan 8.360 nan 0.000 0.520 183 R N 2.805 123.402 120.500 0.161 0.000 2.438 183 R HA 0.168 4.510 4.340 0.003 0.000 0.287 183 R C -2.186 174.174 176.300 0.099 0.000 1.077 183 R CA -1.844 54.321 56.100 0.107 0.000 1.034 183 R CB 0.030 30.383 30.300 0.089 0.000 0.993 183 R HN -0.018 nan 8.270 nan 0.000 0.459 184 P HA -0.095 nan 4.420 nan 0.000 0.266 184 P C 0.770 178.111 177.300 0.069 0.000 1.193 184 P CA -0.010 63.127 63.100 0.061 0.000 0.770 184 P CB 0.604 32.332 31.700 0.047 0.000 0.836 185 I N 1.975 122.587 120.570 0.071 0.000 2.335 185 I HA -0.211 3.960 4.170 0.003 0.000 0.251 185 I C 2.364 178.520 176.117 0.066 0.000 1.129 185 I CA 2.143 63.490 61.300 0.078 0.000 1.402 185 I CB -1.860 36.192 38.000 0.086 0.000 1.069 185 I HN 0.422 nan 8.210 nan 0.000 0.424 186 S N 0.413 116.148 115.700 0.057 0.000 2.447 186 S HA -0.051 4.421 4.470 0.003 0.000 0.233 186 S C 1.712 176.338 174.600 0.044 0.000 1.006 186 S CA 0.698 58.928 58.200 0.049 0.000 0.957 186 S CB -0.626 62.600 63.200 0.044 0.000 0.773 186 S HN 0.279 nan 8.310 nan 0.000 0.507 187 V N 0.618 120.560 119.914 0.046 0.000 3.650 187 V HA 0.478 4.599 4.120 0.003 0.000 0.271 187 V C 1.667 177.787 176.094 0.042 0.000 1.281 187 V CA 0.452 62.777 62.300 0.041 0.000 1.120 187 V CB -0.446 31.402 31.823 0.042 0.000 0.856 187 V HN 0.735 nan 8.190 nan 0.000 0.443 188 G N -0.399 108.430 108.800 0.049 0.000 2.164 188 G HA2 -0.068 3.894 3.960 0.003 0.000 0.154 188 G HA3 -0.068 3.894 3.960 0.003 0.000 0.154 188 G C 0.384 175.321 174.900 0.062 0.000 1.014 188 G CA -0.184 44.945 45.100 0.048 0.000 0.683 188 G HN 0.817 nan 8.290 nan 0.000 0.500 189 G N -0.722 108.124 108.800 0.077 0.000 2.641 189 G HA2 0.543 4.505 3.960 0.003 0.000 0.239 189 G HA3 0.543 4.505 3.960 0.003 0.000 0.239 189 G C 0.496 175.471 174.900 0.126 0.000 1.402 189 G CA 0.072 45.231 45.100 0.099 0.000 1.046 189 G HN 0.162 nan 8.290 nan 0.000 0.565 190 N N -0.664 118.134 118.700 0.164 0.000 2.170 190 N HA 0.082 4.824 4.740 0.003 0.000 0.222 190 N C 0.379 176.032 175.510 0.239 0.000 1.218 190 N CA -0.282 52.883 53.050 0.191 0.000 0.889 190 N CB 1.090 39.695 38.487 0.197 0.000 1.083 190 N HN 0.214 nan 8.380 nan 0.000 0.520 194 E N -1.342 118.825 120.200 -0.056 0.000 2.378 194 E HA 0.659 5.011 4.350 0.003 0.000 0.173 194 E C 0.267 176.861 176.600 -0.010 0.000 0.853 194 E CA -0.084 56.290 56.400 -0.043 0.000 0.866 194 E CB 1.961 31.640 29.700 -0.034 0.000 2.077 194 E HN 2.149 nan 8.360 nan 0.000 0.408 195 G N -0.374 108.427 108.800 0.002 0.000 2.731 195 G HA2 0.099 4.061 3.960 0.003 0.000 0.686 195 G HA3 0.099 4.061 3.960 0.003 0.000 0.686 195 G C 0.622 175.538 174.900 0.026 0.000 1.395 195 G CA -0.178 44.926 45.100 0.007 0.000 0.870 195 G HN 1.177 nan 8.290 nan 0.000 0.591 196 G N 0.890 109.701 108.800 0.018 0.000 2.672 196 G HA2 -0.260 3.702 3.960 0.003 0.000 0.356 196 G HA3 -0.260 3.702 3.960 0.003 0.000 0.356 196 G C 1.466 176.456 174.900 0.150 0.000 1.312 196 G CA 1.401 46.520 45.100 0.032 0.000 0.980 196 G HN 1.760 nan 8.290 nan 0.000 0.540 197 F N 1.304 121.260 119.950 0.009 0.000 2.065 197 F HA -0.217 4.311 4.527 0.003 0.000 0.286 197 F C 2.147 177.962 175.800 0.025 0.000 1.072 197 F CA 2.516 60.531 58.000 0.025 0.000 1.288 197 F CB -0.323 38.697 39.000 0.034 0.000 0.963 197 F HN 1.243 nan 8.300 nan 0.000 0.496 198 G N -1.733 107.195 108.800 0.214 0.000 2.351 198 G HA2 0.296 4.258 3.960 0.003 0.000 0.279 198 G HA3 0.296 4.258 3.960 0.003 0.000 0.279 198 G C -1.813 173.110 174.900 0.038 0.000 1.297 198 G CA -0.466 44.695 45.100 0.102 0.000 0.886 198 G HN 0.015 nan 8.290 nan 0.000 0.493 199 V N -0.153 119.748 119.914 -0.021 0.000 2.617 199 V HA 0.647 4.768 4.120 0.003 0.000 0.298 199 V C 0.141 176.058 176.094 -0.295 0.000 1.048 199 V CA -0.675 61.483 62.300 -0.237 0.000 0.964 199 V CB 1.530 33.083 31.823 -0.451 0.000 1.004 199 V HN 0.697 nan 8.190 nan 0.000 0.466 200 V N 4.512 124.213 119.914 -0.356 0.000 2.350 200 V HA 0.435 4.556 4.120 0.003 0.000 0.285 200 V C -1.005 174.933 176.094 -0.260 0.000 1.014 200 V CA -0.583 61.620 62.300 -0.163 0.000 0.831 200 V CB 0.927 32.732 31.823 -0.030 0.000 1.000 200 V HN 0.735 nan 8.190 nan 0.000 0.433 201 Y N 2.650 123.002 120.300 0.085 0.000 2.361 201 Y HA 0.458 5.010 4.550 0.003 0.000 0.332 201 Y C 0.485 176.382 175.900 -0.005 0.000 1.101 201 Y CA -0.954 57.183 58.100 0.062 0.000 1.137 201 Y CB 1.188 39.711 38.460 0.106 0.000 1.207 201 Y HN 0.455 nan 8.280 nan 0.000 0.463 202 K N 1.847 122.295 120.400 0.080 0.000 2.383 202 K HA 0.429 4.751 4.320 0.003 0.000 0.286 202 K C 0.049 176.447 176.600 -0.337 0.000 1.051 202 K CA -0.063 56.119 56.287 -0.176 0.000 0.974 202 K CB 0.135 32.478 32.500 -0.262 0.000 0.968 202 K HN 0.967 nan 8.250 nan 0.000 0.475 203 G N 2.801 111.345 108.800 -0.427 0.000 2.454 203 G HA2 0.433 4.395 3.960 0.003 0.000 0.329 203 G HA3 0.433 4.395 3.960 0.003 0.000 0.329 203 G C -1.675 172.841 174.900 -0.639 0.000 1.177 203 G CA -0.585 44.273 45.100 -0.403 0.000 0.951 203 G HN 0.557 nan 8.290 nan 0.000 0.485 204 Y N 0.614 120.861 120.300 -0.089 0.000 2.526 204 Y HA 0.419 4.971 4.550 0.003 0.000 0.328 204 Y C -0.199 175.666 175.900 -0.058 0.000 0.995 204 Y CA -0.727 57.322 58.100 -0.084 0.000 1.304 204 Y CB 2.151 40.563 38.460 -0.081 0.000 1.096 204 Y HN 0.236 nan 8.280 nan 0.000 0.499 205 V N 3.844 123.786 119.914 0.047 0.000 2.284 205 V HA 0.256 4.378 4.120 0.003 0.000 0.274 205 V C 0.116 176.228 176.094 0.030 0.000 1.023 205 V CA -0.878 61.446 62.300 0.040 0.000 0.808 205 V CB 0.744 32.594 31.823 0.046 0.000 1.035 205 V HN 0.901 nan 8.190 nan 0.000 0.445 206 N N 4.335 123.051 118.700 0.027 0.000 2.756 206 N HA -0.198 4.544 4.740 0.003 0.000 0.248 206 N C 0.750 176.271 175.510 0.018 0.000 1.062 206 N CA 1.025 54.081 53.050 0.011 0.000 0.696 206 N CB -0.732 37.751 38.487 -0.007 0.000 0.946 206 N HN 0.982 nan 8.380 nan 0.000 0.548 207 N N -3.192 115.531 118.700 0.038 0.000 2.929 207 N HA -0.177 4.564 4.740 0.003 0.000 0.234 207 N C -0.610 174.928 175.510 0.047 0.000 0.908 207 N CA 2.006 55.083 53.050 0.044 0.000 0.993 207 N CB -1.101 37.398 38.487 0.020 0.000 1.075 207 N HN 0.402 nan 8.380 nan 0.000 0.603 208 T N 1.683 116.255 114.554 0.030 0.000 2.997 208 T HA 0.248 4.600 4.350 0.003 0.000 0.311 208 T C 0.063 174.748 174.700 -0.025 0.000 1.079 208 T CA -0.149 61.958 62.100 0.010 0.000 0.982 208 T CB 0.265 69.135 68.868 0.004 0.000 1.032 208 T HN 0.071 nan 8.240 nan 0.000 0.581 209 T N 3.863 118.380 114.554 -0.062 0.000 2.908 209 T HA 0.296 4.647 4.350 0.003 0.000 0.301 209 T C 0.821 175.435 174.700 -0.144 0.000 1.019 209 T CA -0.384 61.569 62.100 -0.244 0.000 1.152 209 T CB 0.239 68.834 68.868 -0.455 0.000 0.966 209 T HN 0.508 nan 8.240 nan 0.000 0.540 210 V N -0.337 119.471 119.914 -0.177 0.000 3.145 210 V HA 1.010 5.132 4.120 0.003 0.000 0.311 210 V C -0.493 175.608 176.094 0.013 0.000 1.238 210 V CA -1.626 60.644 62.300 -0.050 0.000 1.066 210 V CB 1.730 33.485 31.823 -0.113 0.000 1.144 210 V HN 0.953 nan 8.190 nan 0.000 0.465 211 A N 0.625 123.491 122.820 0.077 0.000 2.323 211 A HA 0.747 5.069 4.320 0.003 0.000 0.305 211 A C -0.662 176.982 177.584 0.101 0.000 1.275 211 A CA -0.507 51.615 52.037 0.142 0.000 0.804 211 A CB 0.873 19.993 19.000 0.199 0.000 1.152 211 A HN 1.229 nan 8.150 nan 0.000 0.487 212 V N 3.546 123.522 119.914 0.102 0.000 2.322 212 V HA 0.205 4.327 4.120 0.003 0.000 0.258 212 V C 0.512 176.734 176.094 0.213 0.000 1.074 212 V CA -0.302 62.072 62.300 0.124 0.000 0.909 212 V CB 0.463 32.379 31.823 0.156 0.000 1.090 212 V HN 0.809 nan 8.190 nan 0.000 0.486 213 K N 5.107 125.616 120.400 0.181 0.000 2.267 213 K HA 0.334 4.656 4.320 0.003 0.000 0.282 213 K C -0.098 176.606 176.600 0.173 0.000 1.078 213 K CA -0.479 55.921 56.287 0.188 0.000 0.903 213 K CB 0.565 33.215 32.500 0.250 0.000 1.111 213 K HN 0.588 nan 8.250 nan 0.000 0.475 214 K N 5.486 125.997 120.400 0.184 0.000 2.156 214 K HA 0.278 4.600 4.320 0.003 0.000 0.271 214 K C -0.175 176.463 176.600 0.064 0.000 0.995 214 K CA -0.659 55.712 56.287 0.139 0.000 0.890 214 K CB 0.766 33.354 32.500 0.146 0.000 1.073 214 K HN 0.538 nan 8.250 nan 0.000 0.454 227 K N 0.162 120.571 120.400 0.016 0.000 2.365 227 K HA 0.080 4.402 4.320 0.003 0.000 0.197 227 K C 1.790 178.443 176.600 0.088 0.000 1.042 227 K CA 1.674 57.974 56.287 0.022 0.000 0.987 227 K CB 0.080 32.565 32.500 -0.025 0.000 0.779 227 K HN 0.564 nan 8.250 nan 0.000 0.484 228 Q N -0.184 119.661 119.800 0.075 0.000 2.163 228 Q HA -0.061 4.281 4.340 0.003 0.000 0.198 228 Q C 1.660 177.717 176.000 0.096 0.000 0.954 228 Q CA 0.972 56.820 55.803 0.076 0.000 0.851 228 Q CB 0.169 28.943 28.738 0.059 0.000 0.928 228 Q HN 0.399 nan 8.270 nan 0.000 0.459 229 Q N -0.635 119.235 119.800 0.117 0.000 2.230 229 Q HA -0.121 4.220 4.340 0.003 0.000 0.202 229 Q C 1.658 177.726 176.000 0.114 0.000 0.963 229 Q CA 0.921 56.807 55.803 0.138 0.000 0.866 229 Q CB 0.012 28.874 28.738 0.206 0.000 0.931 229 Q HN 0.354 nan 8.270 nan 0.000 0.452 230 F N 1.758 121.674 119.950 -0.056 0.000 2.259 230 F HA -0.144 4.385 4.527 0.003 0.000 0.298 230 F C 1.339 177.101 175.800 -0.063 0.000 1.088 230 F CA 1.193 59.135 58.000 -0.097 0.000 1.358 230 F CB 0.194 39.118 39.000 -0.127 0.000 1.040 230 F HN -0.026 nan 8.300 nan 0.000 0.505 231 D N -0.272 120.163 120.400 0.057 0.000 2.162 231 D HA -0.130 4.511 4.640 0.003 0.000 0.203 231 D C 2.062 178.347 176.300 -0.026 0.000 0.967 231 D CA 0.879 54.867 54.000 -0.020 0.000 0.840 231 D CB -0.354 40.474 40.800 0.047 0.000 0.972 231 D HN 0.312 nan 8.370 nan 0.000 0.482 232 Q N 1.197 121.009 119.800 0.022 0.000 1.993 232 Q HA -0.188 4.154 4.340 0.003 0.000 0.202 232 Q C 1.917 177.943 176.000 0.044 0.000 0.984 232 Q CA 1.933 57.765 55.803 0.048 0.000 0.837 232 Q CB -0.324 28.462 28.738 0.080 0.000 0.902 232 Q HN 0.113 nan 8.270 nan 0.000 0.423 233 E N 0.016 120.247 120.200 0.052 0.000 2.136 233 E HA -0.214 4.137 4.350 0.003 0.000 0.202 233 E C 1.701 178.324 176.600 0.038 0.000 1.019 233 E CA 2.068 58.525 56.400 0.095 0.000 0.819 233 E CB -0.493 29.272 29.700 0.107 0.000 0.739 233 E HN 0.601 nan 8.360 nan 0.000 0.458 234 I N -0.205 120.337 120.570 -0.047 0.000 2.617 234 I HA -0.136 4.036 4.170 0.003 0.000 0.256 234 I C 2.519 178.725 176.117 0.147 0.000 1.167 234 I CA 0.899 62.227 61.300 0.046 0.000 1.469 234 I CB -0.212 37.733 38.000 -0.092 0.000 1.098 234 I HN 0.114 nan 8.210 nan 0.000 0.436 235 K N 0.716 121.150 120.400 0.057 0.000 2.116 235 K HA -0.006 4.315 4.320 0.003 0.000 0.203 235 K C 1.045 177.662 176.600 0.029 0.000 1.052 235 K CA 0.530 56.847 56.287 0.051 0.000 0.952 235 K CB 0.301 32.828 32.500 0.043 0.000 0.729 235 K HN -0.007 nan 8.250 nan 0.000 0.446 239 K N 0.502 120.890 120.400 -0.021 0.000 2.832 239 K HA 0.501 4.823 4.320 0.003 0.000 0.211 239 K C -1.029 175.619 176.600 0.080 0.000 1.112 239 K CA 0.155 56.455 56.287 0.023 0.000 1.108 239 K CB 0.022 32.545 32.500 0.039 0.000 0.899 239 K HN 0.403 nan 8.250 nan 0.000 0.464 240 C N 1.484 120.832 119.300 0.080 0.000 3.287 240 C HA 0.311 4.772 4.460 0.003 0.000 0.260 240 C C -0.374 174.704 174.990 0.146 0.000 1.133 240 C CA -0.812 58.343 59.018 0.229 0.000 1.402 240 C CB 0.291 28.041 27.740 0.017 0.000 1.832 240 C HN 0.362 nan 8.230 nan 0.000 0.509 241 Q N 2.640 122.523 119.800 0.139 0.000 2.333 241 Q HA 0.547 4.889 4.340 0.003 0.000 0.265 241 Q C -0.569 175.263 176.000 -0.279 0.000 0.989 241 Q CA -0.152 55.629 55.803 -0.036 0.000 0.842 241 Q CB 2.201 30.942 28.738 0.004 0.000 1.262 241 Q HN 0.797 nan 8.270 nan 0.000 0.451 242 H N 1.132 119.928 119.070 -0.456 0.000 3.064 242 H HA 0.039 4.596 4.556 0.002 0.000 0.352 242 H C -0.122 175.017 175.328 -0.314 0.000 1.260 242 H CA -0.256 55.420 56.048 -0.620 0.000 1.160 242 H CB 1.988 31.010 29.762 -1.234 0.000 1.879 242 H HN 0.829 nan 8.280 nan 0.000 0.544 243 E N 1.613 121.360 120.200 -0.755 0.000 2.171 243 E HA -0.152 4.199 4.350 0.003 0.000 0.197 243 E C 0.206 176.722 176.600 -0.141 0.000 0.997 243 E CA 1.145 57.298 56.400 -0.411 0.000 0.810 243 E CB 0.184 29.590 29.700 -0.489 0.000 0.738 243 E HN 0.410 nan 8.360 nan 0.000 0.467 244 N N 0.110 118.879 118.700 0.115 0.000 2.279 244 N HA 0.131 4.873 4.740 0.003 0.000 0.226 244 N C -0.750 174.828 175.510 0.114 0.000 1.126 244 N CA 0.218 53.352 53.050 0.140 0.000 0.846 244 N CB 0.752 39.339 38.487 0.167 0.000 1.050 244 N HN 0.112 nan 8.380 nan 0.000 0.502 245 L N 0.823 122.107 121.223 0.102 0.000 2.386 245 L HA 0.429 4.771 4.340 0.003 0.000 0.271 245 L C 0.480 177.408 176.870 0.096 0.000 0.993 245 L CA -1.271 53.655 54.840 0.143 0.000 0.819 245 L CB 2.202 44.329 42.059 0.113 0.000 1.294 245 L HN -0.183 nan 8.230 nan 0.000 0.414 246 V N -0.550 119.445 119.914 0.135 0.000 2.901 246 V HA 0.126 4.247 4.120 0.003 0.000 0.307 246 V C 0.095 176.258 176.094 0.114 0.000 1.084 246 V CA -0.301 62.044 62.300 0.076 0.000 1.184 246 V CB 0.806 32.625 31.823 -0.007 0.000 0.941 246 V HN 0.959 nan 8.190 nan 0.000 0.493 247 E N 2.792 123.064 120.200 0.119 0.000 2.175 247 E HA 0.480 4.832 4.350 0.003 0.000 0.278 247 E C -1.125 175.586 176.600 0.184 0.000 0.969 247 E CA -1.055 55.421 56.400 0.126 0.000 0.796 247 E CB 1.737 31.481 29.700 0.072 0.000 1.104 247 E HN 0.807 nan 8.360 nan 0.000 0.395 248 L N 6.217 127.508 121.223 0.113 0.000 2.260 248 L HA 0.210 4.552 4.340 0.003 0.000 0.289 248 L C -0.003 176.667 176.870 -0.333 0.000 1.057 248 L CA 0.239 54.967 54.840 -0.186 0.000 0.811 248 L CB 0.629 42.453 42.059 -0.391 0.000 1.184 248 L HN 0.824 nan 8.230 nan 0.000 0.429 249 L N 4.120 125.146 121.223 -0.329 0.000 2.115 249 L HA 0.419 4.761 4.340 0.003 0.000 0.200 249 L C 1.156 177.840 176.870 -0.310 0.000 1.094 249 L CA 0.773 55.488 54.840 -0.209 0.000 0.769 249 L CB -0.578 41.394 42.059 -0.145 0.000 0.931 249 L HN 0.759 nan 8.230 nan 0.000 0.455 250 G N -1.478 107.064 108.800 -0.430 0.000 2.721 250 G HA2 0.546 4.507 3.960 0.003 0.000 0.296 250 G HA3 0.546 4.507 3.960 0.003 0.000 0.296 250 G C -1.744 172.861 174.900 -0.493 0.000 1.383 250 G CA -0.322 44.532 45.100 -0.410 0.000 0.788 250 G HN 0.043 nan 8.290 nan 0.000 0.500 251 F N -1.959 117.938 119.950 -0.088 0.000 2.715 251 F HA 0.884 5.412 4.527 0.003 0.000 0.318 251 F C -0.482 175.420 175.800 0.170 0.000 1.141 251 F CA -2.078 55.890 58.000 -0.054 0.000 0.950 251 F CB 1.787 40.747 39.000 -0.066 0.000 1.374 251 F HN 0.593 nan 8.300 nan 0.000 0.477 252 S N -0.124 115.945 115.700 0.614 0.000 2.779 252 S HA 0.527 4.998 4.470 0.003 0.000 0.293 252 S C -0.536 174.293 174.600 0.382 0.000 1.150 252 S CA -0.330 58.162 58.200 0.485 0.000 1.057 252 S CB 1.082 64.497 63.200 0.357 0.000 1.021 252 S HN 0.707 nan 8.310 nan 0.000 0.485 253 S N 2.674 118.572 115.700 0.330 0.000 2.517 253 S HA 0.101 4.573 4.470 0.003 0.000 0.214 253 S C 0.484 175.106 174.600 0.036 0.000 0.991 253 S CA -0.240 58.022 58.200 0.103 0.000 0.906 253 S CB -0.052 63.208 63.200 0.101 0.000 0.789 253 S HN 0.924 nan 8.310 nan 0.000 0.513 254 D N 0.951 121.416 120.400 0.109 0.000 2.340 254 D HA 0.525 5.166 4.640 0.003 0.000 0.251 254 D C 0.724 177.035 176.300 0.019 0.000 1.080 254 D CA -0.033 54.010 54.000 0.072 0.000 0.971 254 D CB 1.076 41.956 40.800 0.132 0.000 1.137 254 D HN 0.225 nan 8.370 nan 0.000 0.475 255 G N 0.895 109.658 108.800 -0.062 0.000 2.698 255 G HA2 -0.204 3.758 3.960 0.003 0.000 0.225 255 G HA3 -0.204 3.758 3.960 0.003 0.000 0.225 255 G C 0.218 174.812 174.900 -0.509 0.000 1.345 255 G CA 0.149 45.047 45.100 -0.336 0.000 0.871 255 G HN 0.626 nan 8.290 nan 0.000 0.540 256 D N 0.604 120.513 120.400 -0.818 0.000 2.049 256 D HA 0.041 4.683 4.640 0.003 0.000 0.240 256 D C 0.385 176.407 176.300 -0.463 0.000 0.979 256 D CA 0.935 54.624 54.000 -0.517 0.000 0.915 256 D CB -0.714 39.835 40.800 -0.418 0.000 1.050 256 D HN 0.463 nan 8.370 nan 0.000 0.444 257 D N 0.557 120.685 120.400 -0.453 0.000 2.455 257 D HA 0.203 4.845 4.640 0.003 0.000 0.241 257 D C 0.120 176.279 176.300 -0.235 0.000 1.138 257 D CA -0.010 53.828 54.000 -0.270 0.000 0.877 257 D CB 0.710 41.414 40.800 -0.160 0.000 1.187 257 D HN 0.124 nan 8.370 nan 0.000 0.451 258 L N 1.699 122.759 121.223 -0.271 0.000 2.426 258 L HA 0.229 4.570 4.340 0.003 0.000 0.271 258 L C -0.013 176.823 176.870 -0.057 0.000 1.169 258 L CA -0.248 54.389 54.840 -0.337 0.000 0.836 258 L CB 0.614 42.095 42.059 -0.963 0.000 1.112 258 L HN 0.379 nan 8.230 nan 0.000 0.465 259 C N 3.131 122.526 119.300 0.158 0.000 2.719 259 C HA 0.739 5.201 4.460 0.003 0.000 0.327 259 C C -0.167 175.023 174.990 0.334 0.000 1.238 259 C CA -0.836 58.331 59.018 0.248 0.000 1.727 259 C CB 1.747 29.628 27.740 0.235 0.000 2.256 259 C HN 0.605 nan 8.230 nan 0.000 0.489 260 L N 1.474 122.775 121.223 0.131 0.000 2.431 260 L HA 0.706 5.047 4.340 0.003 0.000 0.266 260 L C -1.139 175.545 176.870 -0.310 0.000 0.978 260 L CA -0.455 54.311 54.840 -0.123 0.000 0.822 260 L CB 1.988 43.943 42.059 -0.174 0.000 1.310 260 L HN 0.396 nan 8.230 nan 0.000 0.409 261 V N 2.526 122.107 119.914 -0.555 0.000 2.409 261 V HA 0.505 4.627 4.120 0.003 0.000 0.291 261 V C -0.980 174.734 176.094 -0.633 0.000 1.020 261 V CA -0.645 61.342 62.300 -0.522 0.000 0.848 261 V CB 1.360 32.784 31.823 -0.665 0.000 0.990 261 V HN 0.462 nan 8.190 nan 0.000 0.430 262 Y N 2.044 122.271 120.300 -0.123 0.000 2.686 262 Y HA 0.655 5.207 4.550 0.003 0.000 0.330 262 Y C 0.368 176.235 175.900 -0.055 0.000 1.082 262 Y CA -1.133 56.917 58.100 -0.083 0.000 1.158 262 Y CB 1.397 39.836 38.460 -0.036 0.000 1.333 262 Y HN 0.350 nan 8.280 nan 0.000 0.519 263 V N 1.372 121.379 119.914 0.154 0.000 2.924 263 V HA -0.055 4.066 4.120 0.003 0.000 0.305 263 V C -0.070 176.095 176.094 0.118 0.000 1.073 263 V CA -0.410 61.946 62.300 0.093 0.000 1.098 263 V CB 0.355 32.214 31.823 0.059 0.000 1.000 263 V HN 0.707 nan 8.190 nan 0.000 0.484 267 N N 1.043 119.495 118.700 -0.414 0.000 2.449 267 N HA 0.280 5.022 4.740 0.003 0.000 0.191 267 N C 1.105 176.482 175.510 -0.221 0.000 1.161 267 N CA 1.455 54.288 53.050 -0.362 0.000 0.863 267 N CB 0.527 38.572 38.487 -0.736 0.000 0.980 267 N HN 0.469 nan 8.380 nan 0.000 0.458 268 G N 0.953 109.620 108.800 -0.221 0.000 2.564 268 G HA2 -0.311 3.651 3.960 0.003 0.000 0.273 268 G HA3 -0.311 3.651 3.960 0.003 0.000 0.273 268 G C -0.045 174.786 174.900 -0.115 0.000 1.242 268 G CA 0.220 45.234 45.100 -0.144 0.000 0.951 268 G HN 0.496 nan 8.290 nan 0.000 0.564 269 S N -0.639 115.018 115.700 -0.071 0.000 2.646 269 S HA 0.586 5.057 4.470 0.003 0.000 0.276 269 S C 1.332 175.919 174.600 -0.021 0.000 1.222 269 S CA 0.277 58.443 58.200 -0.057 0.000 1.014 269 S CB 1.826 64.991 63.200 -0.057 0.000 0.991 269 S HN 1.923 nan 8.310 nan 0.000 0.533 270 L N 1.765 122.978 121.223 -0.017 0.000 2.083 270 L HA 0.047 4.389 4.340 0.003 0.000 0.209 270 L C 2.054 178.935 176.870 0.018 0.000 1.083 270 L CA 1.717 56.564 54.840 0.012 0.000 0.752 270 L CB -1.267 40.794 42.059 0.002 0.000 0.899 270 L HN 0.851 nan 8.230 nan 0.000 0.433 271 L N -0.150 121.077 121.223 0.006 0.000 1.989 271 L HA -0.233 4.109 4.340 0.003 0.000 0.211 271 L C 2.016 178.899 176.870 0.022 0.000 1.071 271 L CA 2.172 57.024 54.840 0.019 0.000 0.749 271 L CB -1.085 40.981 42.059 0.013 0.000 0.890 271 L HN 0.337 nan 8.230 nan 0.000 0.431 272 D N -0.861 119.547 120.400 0.013 0.000 2.219 272 D HA -0.108 4.534 4.640 0.003 0.000 0.205 272 D C 2.180 178.502 176.300 0.036 0.000 0.970 272 D CA 0.671 54.682 54.000 0.019 0.000 0.851 272 D CB -0.091 40.713 40.800 0.007 0.000 0.943 272 D HN 0.344 nan 8.370 nan 0.000 0.488 273 R N 0.141 120.670 120.500 0.048 0.000 2.161 273 R HA 0.140 4.481 4.340 0.003 0.000 0.213 273 R C 2.358 178.691 176.300 0.055 0.000 1.055 273 R CA 0.025 56.170 56.100 0.074 0.000 0.996 273 R CB -0.422 29.955 30.300 0.128 0.000 0.901 273 R HN 0.284 nan 8.270 nan 0.000 0.456 274 L N 1.112 122.362 121.223 0.044 0.000 2.291 274 L HA -0.062 4.280 4.340 0.003 0.000 0.214 274 L C 1.675 178.569 176.870 0.040 0.000 1.120 274 L CA 1.231 56.095 54.840 0.040 0.000 0.799 274 L CB -0.167 41.915 42.059 0.038 0.000 0.925 274 L HN 0.154 nan 8.230 nan 0.000 0.446 275 S N -2.889 112.834 115.700 0.038 0.000 2.557 275 S HA 0.030 4.502 4.470 0.003 0.000 0.223 275 S C 0.945 175.566 174.600 0.035 0.000 0.969 275 S CA -0.190 58.031 58.200 0.035 0.000 0.927 275 S CB -0.371 62.848 63.200 0.032 0.000 0.806 275 S HN 0.399 nan 8.310 nan 0.000 0.489 276 C N 1.176 120.499 119.300 0.039 0.000 4.235 276 C HA -0.148 4.314 4.460 0.003 0.000 0.301 276 C C 0.496 175.509 174.990 0.038 0.000 1.409 276 C CA -0.346 58.696 59.018 0.041 0.000 2.024 276 C CB -3.116 24.645 27.740 0.035 0.000 1.286 276 C HN 0.814 nan 8.230 nan 0.000 0.746 277 L N 1.845 123.090 121.223 0.037 0.000 2.559 277 L HA 0.208 4.550 4.340 0.003 0.000 0.282 277 L C 1.145 178.036 176.870 0.035 0.000 1.232 277 L CA 1.728 56.587 54.840 0.032 0.000 0.885 277 L CB 0.209 42.284 42.059 0.027 0.000 1.131 277 L HN 0.506 nan 8.230 nan 0.000 0.498 278 D N 3.300 123.720 120.400 0.032 0.000 3.077 278 D HA -0.219 4.422 4.640 0.003 0.000 0.217 278 D C 0.956 177.278 176.300 0.036 0.000 1.162 278 D CA 1.313 55.333 54.000 0.033 0.000 0.943 278 D CB -1.404 39.417 40.800 0.035 0.000 1.122 278 D HN 1.268 nan 8.370 nan 0.000 0.413 279 G N -0.554 108.267 108.800 0.036 0.000 2.132 279 G HA2 -0.262 3.700 3.960 0.003 0.000 0.234 279 G HA3 -0.262 3.700 3.960 0.003 0.000 0.234 279 G C 0.416 175.341 174.900 0.042 0.000 0.989 279 G CA 0.920 46.042 45.100 0.036 0.000 0.676 279 G HN 0.950 nan 8.290 nan 0.000 0.522 280 T N -0.368 114.217 114.554 0.050 0.000 2.918 280 T HA 0.562 4.913 4.350 0.003 0.000 0.302 280 T C -1.959 172.772 174.700 0.053 0.000 1.045 280 T CA -1.162 60.977 62.100 0.065 0.000 1.114 280 T CB 1.644 70.565 68.868 0.089 0.000 0.965 280 T HN 0.102 nan 8.240 nan 0.000 0.540 281 P HA 0.270 nan 4.420 nan 0.000 0.268 281 P C -2.322 174.984 177.300 0.010 0.000 1.204 281 P CA -1.058 62.056 63.100 0.024 0.000 0.768 281 P CB -0.708 31.000 31.700 0.014 0.000 0.842 282 P HA 0.031 nan 4.420 nan 0.000 0.266 282 P C -0.426 176.860 177.300 -0.024 0.000 1.193 282 P CA 0.285 63.390 63.100 0.007 0.000 0.770 282 P CB 0.335 32.046 31.700 0.018 0.000 0.836 283 L N 1.677 122.883 121.223 -0.029 0.000 2.319 283 L HA 0.175 4.517 4.340 0.003 0.000 0.280 283 L C 1.105 177.958 176.870 -0.029 0.000 1.099 283 L CA -0.375 54.415 54.840 -0.084 0.000 0.828 283 L CB 0.510 42.521 42.059 -0.080 0.000 1.150 283 L HN 0.486 nan 8.230 nan 0.000 0.442 284 S N 2.669 118.343 115.700 -0.043 0.000 2.584 284 S HA -0.043 4.429 4.470 0.003 0.000 0.270 284 S C 0.943 175.596 174.600 0.088 0.000 1.346 284 S CA -0.580 57.648 58.200 0.047 0.000 1.018 284 S CB 0.679 63.910 63.200 0.050 0.000 0.899 284 S HN 0.865 nan 8.310 nan 0.000 0.542 285 W N 2.443 123.748 121.300 0.010 0.000 2.358 285 W HA -0.144 4.516 4.660 -0.000 0.000 0.303 285 W C 1.171 177.706 176.519 0.025 0.000 1.208 285 W CA 1.617 58.971 57.345 0.014 0.000 1.274 285 W CB -0.599 28.876 29.460 0.025 0.000 1.138 285 W HN 0.975 nan 8.180 nan 0.000 0.515 289 C N 1.937 120.839 119.300 -0.663 0.000 2.446 289 C HA 0.043 4.504 4.460 0.003 0.000 0.277 289 C C 2.363 177.160 174.990 -0.321 0.000 1.275 289 C CA 0.693 59.385 59.018 -0.545 0.000 1.727 289 C CB -0.395 27.010 27.740 -0.558 0.000 2.010 289 C HN 0.287 nan 8.230 nan 0.000 0.486 290 K N 0.764 120.960 120.400 -0.339 0.000 2.097 290 K HA 0.035 4.357 4.320 0.003 0.000 0.205 290 K C 1.731 178.254 176.600 -0.129 0.000 1.050 290 K CA 1.194 57.348 56.287 -0.221 0.000 0.938 290 K CB -0.415 31.930 32.500 -0.257 0.000 0.718 290 K HN 0.544 nan 8.250 nan 0.000 0.442 291 I N 0.780 121.270 120.570 -0.134 0.000 2.252 291 I HA -0.250 3.922 4.170 0.003 0.000 0.245 291 I C 2.409 178.516 176.117 -0.017 0.000 1.102 291 I CA 1.032 62.297 61.300 -0.059 0.000 1.385 291 I CB -0.334 37.635 38.000 -0.052 0.000 1.064 291 I HN 0.037 nan 8.210 nan 0.000 0.414 292 A N 0.123 122.915 122.820 -0.047 0.000 1.902 292 A HA -0.259 4.063 4.320 0.003 0.000 0.217 292 A C 2.242 179.905 177.584 0.131 0.000 1.181 292 A CA 1.578 53.652 52.037 0.061 0.000 0.623 292 A CB -0.590 18.375 19.000 -0.059 0.000 0.818 292 A HN 0.414 nan 8.150 nan 0.000 0.443 293 Q N -0.792 119.020 119.800 0.020 0.000 2.020 293 Q HA -0.099 4.243 4.340 0.003 0.000 0.202 293 Q C 2.257 178.265 176.000 0.013 0.000 0.982 293 Q CA 1.570 57.384 55.803 0.019 0.000 0.838 293 Q CB -0.554 28.171 28.738 -0.021 0.000 0.899 293 Q HN 0.670 nan 8.270 nan 0.000 0.423 294 G N 0.323 109.123 108.800 0.000 0.000 2.440 294 G HA2 -0.302 3.659 3.960 0.003 0.000 0.218 294 G HA3 -0.302 3.659 3.960 0.003 0.000 0.218 294 G C 1.450 176.343 174.900 -0.013 0.000 1.154 294 G CA 0.991 46.093 45.100 0.003 0.000 0.767 294 G HN 0.453 nan 8.290 nan 0.000 0.552 295 A N 1.070 123.885 122.820 -0.009 0.000 1.902 295 A HA 0.271 4.593 4.320 0.003 0.000 0.217 295 A C 2.814 180.223 177.584 -0.292 0.000 1.181 295 A CA 2.268 54.258 52.037 -0.078 0.000 0.623 295 A CB -0.743 18.305 19.000 0.079 0.000 0.818 295 A HN 0.821 nan 8.150 nan 0.000 0.443 296 A N 0.280 122.935 122.820 -0.276 0.000 1.930 296 A HA -0.198 4.124 4.320 0.003 0.000 0.217 296 A C 1.861 179.293 177.584 -0.254 0.000 1.175 296 A CA 1.600 53.386 52.037 -0.419 0.000 0.627 296 A CB -0.841 18.070 19.000 -0.148 0.000 0.815 296 A HN 0.731 nan 8.150 nan 0.000 0.443 297 N N -0.443 118.183 118.700 -0.124 0.000 2.244 297 N HA -0.084 4.657 4.740 0.003 0.000 0.183 297 N C 1.774 177.174 175.510 -0.185 0.000 1.016 297 N CA 0.662 53.669 53.050 -0.073 0.000 0.866 297 N CB -0.198 38.326 38.487 0.063 0.000 0.980 297 N HN 0.509 nan 8.380 nan 0.000 0.430 298 G N 1.422 110.118 108.800 -0.174 0.000 2.394 298 G HA2 -0.134 3.828 3.960 0.003 0.000 0.214 298 G HA3 -0.134 3.828 3.960 0.003 0.000 0.214 298 G C 1.476 176.261 174.900 -0.191 0.000 1.176 298 G CA 0.260 45.246 45.100 -0.190 0.000 0.786 298 G HN 0.149 nan 8.290 nan 0.000 0.533 299 I N 1.135 121.525 120.570 -0.299 0.000 2.226 299 I HA -0.229 3.942 4.170 0.003 0.000 0.245 299 I C 2.664 178.512 176.117 -0.448 0.000 1.100 299 I CA 1.127 62.176 61.300 -0.419 0.000 1.374 299 I CB -0.291 37.352 38.000 -0.597 0.000 1.057 299 I HN 0.245 nan 8.210 nan 0.000 0.413 300 N N 1.289 119.800 118.700 -0.315 0.000 2.069 300 N HA -0.274 4.467 4.740 0.003 0.000 0.191 300 N C 2.141 177.573 175.510 -0.129 0.000 1.031 300 N CA 1.681 54.612 53.050 -0.197 0.000 0.852 300 N CB -0.171 38.247 38.487 -0.115 0.000 1.018 300 N HN 0.261 nan 8.380 nan 0.000 0.423 301 F N 1.839 121.607 119.950 -0.302 0.000 2.095 301 F HA -0.083 4.445 4.527 0.002 0.000 0.298 301 F C 2.300 178.014 175.800 -0.144 0.000 1.104 301 F CA 1.091 58.925 58.000 -0.278 0.000 1.232 301 F CB -0.393 38.274 39.000 -0.554 0.000 0.987 301 F HN 0.007 nan 8.300 nan 0.000 0.475 302 L N -0.637 120.582 121.223 -0.007 0.000 2.042 302 L HA -0.292 4.050 4.340 0.003 0.000 0.210 302 L C 2.512 179.432 176.870 0.082 0.000 1.076 302 L CA 1.937 56.810 54.840 0.055 0.000 0.749 302 L CB -1.056 41.096 42.059 0.155 0.000 0.893 302 L HN 0.277 nan 8.230 nan 0.000 0.432 303 H N -0.618 118.407 119.070 -0.074 0.000 2.363 303 H HA -0.111 4.447 4.556 0.003 0.000 0.301 303 H C 2.133 177.312 175.328 -0.248 0.000 1.074 303 H CA 0.847 56.836 56.048 -0.099 0.000 1.354 303 H CB 0.200 29.924 29.762 -0.062 0.000 1.397 303 H HN 0.392 nan 8.280 nan 0.000 0.516 304 E N 0.883 120.981 120.200 -0.171 0.000 2.171 304 E HA -0.164 4.188 4.350 0.003 0.000 0.197 304 E C 0.936 177.166 176.600 -0.617 0.000 0.997 304 E CA 0.960 57.160 56.400 -0.332 0.000 0.810 304 E CB -0.088 29.444 29.700 -0.280 0.000 0.738 304 E HN 0.439 nan 8.360 nan 0.000 0.467 305 N N 0.171 118.555 118.700 -0.526 0.000 2.313 305 N HA -0.008 4.733 4.740 0.003 0.000 0.207 305 N C -0.930 174.371 175.510 -0.349 0.000 1.141 305 N CA 0.129 52.908 53.050 -0.451 0.000 0.830 305 N CB 0.133 38.440 38.487 -0.301 0.000 1.008 305 N HN 0.158 nan 8.380 nan 0.000 0.481 306 H N -0.623 118.383 119.070 -0.106 0.000 2.756 306 H HA -0.207 4.350 4.556 0.003 0.000 0.315 306 H C -0.601 174.576 175.328 -0.252 0.000 1.210 306 H CA 0.780 56.732 56.048 -0.159 0.000 1.150 306 H CB -2.312 27.334 29.762 -0.193 0.000 1.463 306 H HN 0.463 nan 8.280 nan 0.000 0.427 307 H N -0.129 118.988 119.070 0.079 0.000 2.572 307 H HA 0.542 5.100 4.556 0.003 0.000 0.359 307 H C 0.692 176.131 175.328 0.184 0.000 1.134 307 H CA -0.743 55.374 56.048 0.115 0.000 1.187 307 H CB 1.815 31.642 29.762 0.110 0.000 1.597 307 H HN 0.125 nan 8.280 nan 0.000 0.524 308 I N 2.787 123.529 120.570 0.287 0.000 2.389 308 I HA 0.045 4.217 4.170 0.003 0.000 0.288 308 I C 1.465 177.732 176.117 0.251 0.000 0.999 308 I CA -0.542 60.904 61.300 0.244 0.000 1.129 308 I CB 1.894 39.963 38.000 0.115 0.000 1.288 308 I HN 0.632 nan 8.210 nan 0.000 0.444 309 H N 7.097 126.276 119.070 0.182 0.000 2.299 309 H HA -0.026 4.532 4.556 0.003 0.000 0.302 309 H C 1.008 176.360 175.328 0.039 0.000 1.078 309 H CA 2.086 58.187 56.048 0.088 0.000 1.323 309 H CB 0.454 30.217 29.762 0.002 0.000 1.381 309 H HN 0.640 nan 8.280 nan 0.000 0.498 310 R N -0.937 119.700 120.500 0.229 0.000 3.785 310 R HA -0.169 4.173 4.340 0.003 0.000 0.476 310 R C -0.381 176.011 176.300 0.154 0.000 0.905 310 R CA 1.212 57.396 56.100 0.139 0.000 1.412 310 R CB -1.431 28.902 30.300 0.055 0.000 2.077 310 R HN 0.314 nan 8.270 nan 0.000 0.504 311 D N 0.102 120.720 120.400 0.363 0.000 3.007 311 D HA 0.182 4.824 4.640 0.003 0.000 0.363 311 D C -0.570 175.738 176.300 0.014 0.000 1.474 311 D CA -0.287 53.814 54.000 0.168 0.000 0.767 311 D CB 0.332 41.165 40.800 0.055 0.000 1.227 311 D HN 0.019 nan 8.370 nan 0.000 0.471 312 I N 2.557 123.043 120.570 -0.141 0.000 2.587 312 I HA 0.118 4.290 4.170 0.003 0.000 0.284 312 I C 0.703 176.585 176.117 -0.392 0.000 1.134 312 I CA 0.666 61.717 61.300 -0.415 0.000 1.410 312 I CB -0.305 37.553 38.000 -0.236 0.000 1.392 312 I HN 0.221 nan 8.210 nan 0.000 0.545 313 K N 2.510 122.626 120.400 -0.474 0.000 2.642 313 K HA 0.255 4.577 4.320 0.003 0.000 0.290 313 K C 0.309 176.682 176.600 -0.379 0.000 1.006 313 K CA -0.708 55.149 56.287 -0.717 0.000 0.869 313 K CB 0.688 32.402 32.500 -1.310 0.000 1.499 313 K HN 0.112 nan 8.250 nan 0.000 0.403 314 S N 0.295 115.845 115.700 -0.249 0.000 2.381 314 S HA -0.287 4.184 4.470 0.003 0.000 0.230 314 S C 1.792 176.338 174.600 -0.091 0.000 1.052 314 S CA 2.440 60.598 58.200 -0.070 0.000 1.068 314 S CB -0.630 62.607 63.200 0.061 0.000 0.918 314 S HN 0.657 nan 8.310 nan 0.000 0.448 315 A N 0.895 123.645 122.820 -0.116 0.000 2.066 315 A HA 0.046 4.367 4.320 0.003 0.000 0.218 315 A C 1.557 179.062 177.584 -0.132 0.000 1.157 315 A CA 1.171 53.148 52.037 -0.100 0.000 0.670 315 A CB -0.342 18.605 19.000 -0.088 0.000 0.804 315 A HN 0.572 nan 8.150 nan 0.000 0.453 316 N N -0.267 118.325 118.700 -0.180 0.000 2.276 316 N HA 0.238 4.980 4.740 0.003 0.000 0.212 316 N C -0.575 174.822 175.510 -0.188 0.000 1.127 316 N CA 0.285 53.219 53.050 -0.193 0.000 0.834 316 N CB 0.283 38.634 38.487 -0.226 0.000 1.014 316 N HN 0.430 nan 8.380 nan 0.000 0.491 317 I N 1.482 121.966 120.570 -0.143 0.000 2.390 317 I HA 0.205 4.377 4.170 0.003 0.000 0.283 317 I C -0.802 175.261 176.117 -0.090 0.000 1.016 317 I CA -0.708 60.526 61.300 -0.109 0.000 1.151 317 I CB 1.222 39.179 38.000 -0.072 0.000 1.293 317 I HN -0.302 nan 8.210 nan 0.000 0.458 318 L N 7.157 128.321 121.223 -0.099 0.000 2.375 318 L HA 0.562 4.904 4.340 0.003 0.000 0.268 318 L C -0.240 176.564 176.870 -0.110 0.000 1.058 318 L CA -0.543 54.229 54.840 -0.113 0.000 0.803 318 L CB 1.335 43.311 42.059 -0.138 0.000 1.212 318 L HN 0.383 nan 8.230 nan 0.000 0.451 319 L N 1.712 122.843 121.223 -0.154 0.000 2.362 319 L HA 0.442 4.784 4.340 0.003 0.000 0.275 319 L C -0.438 176.250 176.870 -0.303 0.000 0.998 319 L CA -0.911 53.814 54.840 -0.192 0.000 0.820 319 L CB 1.803 43.752 42.059 -0.184 0.000 1.270 319 L HN 0.638 nan 8.230 nan 0.000 0.415 320 D N 1.008 121.251 120.400 -0.262 0.000 2.478 320 D HA 0.100 4.741 4.640 0.003 0.000 0.274 320 D C 0.771 176.864 176.300 -0.344 0.000 1.234 320 D CA -0.428 53.410 54.000 -0.269 0.000 1.069 320 D CB 0.620 41.325 40.800 -0.158 0.000 1.113 320 D HN 0.463 nan 8.370 nan 0.000 0.571 321 E N -0.171 119.891 120.200 -0.229 0.000 2.097 321 E HA -0.098 4.254 4.350 0.003 0.000 0.196 321 E C 1.601 178.117 176.600 -0.140 0.000 1.000 321 E CA 2.115 58.404 56.400 -0.185 0.000 0.804 321 E CB -0.696 28.967 29.700 -0.062 0.000 0.740 321 E HN 0.529 nan 8.360 nan 0.000 0.454 322 A N -0.521 122.263 122.820 -0.060 0.000 2.302 322 A HA 0.255 4.576 4.320 0.003 0.000 0.219 322 A C -0.090 177.610 177.584 0.192 0.000 1.243 322 A CA -0.286 51.797 52.037 0.078 0.000 0.856 322 A CB -0.701 18.328 19.000 0.049 0.000 0.893 322 A HN 0.287 nan 8.150 nan 0.000 0.491 323 F N -1.150 118.776 119.950 -0.039 0.000 3.043 323 F HA -0.183 4.346 4.527 0.004 0.000 0.290 323 F C 0.535 176.300 175.800 -0.058 0.000 0.844 323 F CA 0.886 58.856 58.000 -0.050 0.000 1.184 323 F CB -2.452 36.521 39.000 -0.045 0.000 1.246 323 F HN 0.111 nan 8.300 nan 0.000 0.536 324 T N 1.031 115.599 114.554 0.023 0.000 2.814 324 T HA 0.586 4.938 4.350 0.003 0.000 0.297 324 T C 0.616 175.304 174.700 -0.020 0.000 0.956 324 T CA 0.210 62.310 62.100 0.001 0.000 1.123 324 T CB 1.054 69.906 68.868 -0.026 0.000 0.902 324 T HN 0.508 nan 8.240 nan 0.000 0.528 325 A N 4.674 127.489 122.820 -0.007 0.000 2.477 325 A HA 0.416 4.738 4.320 0.003 0.000 0.246 325 A C 0.312 177.882 177.584 -0.023 0.000 1.078 325 A CA -0.164 51.863 52.037 -0.016 0.000 0.770 325 A CB 0.247 19.245 19.000 -0.004 0.000 1.011 325 A HN 0.722 nan 8.150 nan 0.000 0.494 326 K N 3.542 123.920 120.400 -0.036 0.000 2.545 326 K HA 0.311 4.633 4.320 0.003 0.000 0.252 326 K C -1.030 175.554 176.600 -0.027 0.000 0.948 326 K CA -0.661 55.614 56.287 -0.019 0.000 0.827 326 K CB 1.660 34.142 32.500 -0.031 0.000 1.128 326 K HN 0.554 nan 8.250 nan 0.000 0.429 327 I N 2.756 123.327 120.570 0.002 0.000 2.618 327 I HA -0.006 4.166 4.170 0.003 0.000 0.284 327 I C 1.190 177.295 176.117 -0.019 0.000 1.146 327 I CA 0.640 61.908 61.300 -0.053 0.000 1.425 327 I CB 0.366 38.353 38.000 -0.022 0.000 1.383 327 I HN 0.701 nan 8.210 nan 0.000 0.562 328 S N 4.476 120.054 115.700 -0.203 0.000 2.740 328 S HA 0.486 4.958 4.470 0.003 0.000 0.300 328 S C -0.547 173.771 174.600 -0.470 0.000 1.147 328 S CA -0.723 57.324 58.200 -0.255 0.000 0.871 328 S CB 2.443 65.524 63.200 -0.197 0.000 1.173 328 S HN 0.734 nan 8.310 nan 0.000 0.510 329 D N -0.109 120.079 120.400 -0.353 0.000 3.830 329 D HA -0.139 4.503 4.640 0.003 0.000 0.247 329 D C -1.054 174.955 176.300 -0.486 0.000 1.073 329 D CA 0.341 54.210 54.000 -0.219 0.000 1.116 329 D CB -1.057 39.654 40.800 -0.149 0.000 0.909 329 D HN 0.536 nan 8.370 nan 0.000 0.418 330 F N 0.112 120.043 119.950 -0.031 0.000 2.684 330 F HA 0.315 4.843 4.527 0.002 0.000 0.298 330 F C 2.261 178.034 175.800 -0.045 0.000 1.120 330 F CA 0.138 58.062 58.000 -0.126 0.000 1.332 330 F CB 0.673 39.631 39.000 -0.070 0.000 0.986 330 F HN 0.315 nan 8.300 nan 0.000 0.524 331 G N 0.193 109.089 108.800 0.161 0.000 2.471 331 G HA2 -0.121 3.841 3.960 0.003 0.000 0.219 331 G HA3 -0.121 3.841 3.960 0.003 0.000 0.219 331 G C 1.364 176.340 174.900 0.126 0.000 1.125 331 G CA 0.666 45.896 45.100 0.216 0.000 0.775 331 G HN 0.421 nan 8.290 nan 0.000 0.548 332 L N 0.192 121.426 121.223 0.018 0.000 2.693 332 L HA 0.411 4.752 4.340 0.003 0.000 0.235 332 L C 1.564 178.427 176.870 -0.012 0.000 1.127 332 L CA -0.441 54.398 54.840 -0.002 0.000 0.914 332 L CB 0.239 42.272 42.059 -0.043 0.000 1.193 332 L HN 0.141 nan 8.230 nan 0.000 0.502 333 A N 1.163 123.969 122.820 -0.024 0.000 2.531 333 A HA 0.343 4.665 4.320 0.003 0.000 0.236 333 A C 0.119 177.775 177.584 0.121 0.000 1.062 333 A CA 0.401 52.463 52.037 0.041 0.000 0.760 333 A CB 0.161 19.229 19.000 0.114 0.000 0.995 333 A HN 0.189 nan 8.150 nan 0.000 0.501 334 R N 0.108 120.707 120.500 0.166 0.000 2.795 334 R HA 0.685 5.027 4.340 0.003 0.000 0.275 334 R C -0.264 176.152 176.300 0.193 0.000 0.981 334 R CA -0.263 55.930 56.100 0.155 0.000 0.917 334 R CB 1.976 32.326 30.300 0.084 0.000 1.202 334 R HN 0.899 nan 8.270 nan 0.000 0.469 335 A N 0.891 123.762 122.820 0.084 0.000 2.279 335 A HA 0.671 4.993 4.320 0.003 0.000 0.303 335 A C 0.015 177.555 177.584 -0.073 0.000 1.108 335 A CA -0.226 51.741 52.037 -0.116 0.000 0.830 335 A CB 0.709 19.623 19.000 -0.143 0.000 1.106 335 A HN 0.814 nan 8.150 nan 0.000 0.493 347 R N 2.015 122.519 120.500 0.007 0.000 2.369 347 R HA 0.566 4.908 4.340 0.003 0.000 0.310 347 R C -1.027 175.278 176.300 0.009 0.000 1.141 347 R CA -0.584 55.522 56.100 0.009 0.000 1.116 347 R CB 0.027 30.334 30.300 0.013 0.000 1.135 347 R HN 0.441 nan 8.270 nan 0.000 0.529 348 I N 5.629 126.203 120.570 0.006 0.000 2.452 348 I HA 0.125 4.297 4.170 0.003 0.000 0.287 348 I C 0.307 176.428 176.117 0.007 0.000 1.079 348 I CA -0.379 60.924 61.300 0.005 0.000 1.387 348 I CB 1.000 39.001 38.000 0.001 0.000 1.404 348 I HN 0.289 nan 8.210 nan 0.000 0.522 349 V N 2.859 122.779 119.914 0.009 0.000 3.102 349 V HA 1.112 5.233 4.120 0.003 0.000 0.312 349 V C -0.031 176.070 176.094 0.010 0.000 1.135 349 V CA -0.182 62.122 62.300 0.006 0.000 1.022 349 V CB 1.440 33.265 31.823 0.004 0.000 1.056 349 V HN 1.050 nan 8.190 nan 0.000 0.436 350 G N 0.849 109.651 108.800 0.004 0.000 2.325 350 G HA2 0.365 4.327 3.960 0.003 0.000 0.285 350 G HA3 0.365 4.327 3.960 0.003 0.000 0.285 350 G C -0.696 174.218 174.900 0.023 0.000 1.303 350 G CA -0.170 44.940 45.100 0.016 0.000 0.970 350 G HN 1.220 nan 8.290 nan 0.000 0.490 351 T N 1.156 115.748 114.554 0.063 0.000 2.770 351 T HA 0.542 4.894 4.350 0.003 0.000 0.283 351 T C 1.609 176.399 174.700 0.150 0.000 0.988 351 T CA 0.407 62.571 62.100 0.107 0.000 0.957 351 T CB 1.442 70.402 68.868 0.153 0.000 0.930 351 T HN 0.691 nan 8.240 nan 0.000 0.443 352 T N 3.085 117.693 114.554 0.089 0.000 2.597 352 T HA -0.235 4.117 4.350 0.003 0.000 0.267 352 T C 2.333 177.068 174.700 0.059 0.000 1.053 352 T CA 1.791 63.927 62.100 0.060 0.000 1.165 352 T CB -0.419 68.464 68.868 0.025 0.000 0.863 352 T HN 0.752 nan 8.240 nan 0.000 0.427 353 A N -0.015 122.820 122.820 0.025 0.000 2.186 353 A HA 0.073 4.395 4.320 0.003 0.000 0.219 353 A C 0.659 178.119 177.584 -0.207 0.000 1.159 353 A CA 0.987 52.955 52.037 -0.116 0.000 0.680 353 A CB -0.555 18.310 19.000 -0.226 0.000 0.787 353 A HN 0.588 nan 8.150 nan 0.000 0.467 357 P HA -0.187 nan 4.420 nan 0.000 0.213 357 P C 1.456 178.676 177.300 -0.133 0.000 1.170 357 P CA 2.004 64.982 63.100 -0.203 0.000 0.898 357 P CB 0.098 31.706 31.700 -0.153 0.000 0.787 358 E N 0.369 120.493 120.200 -0.127 0.000 2.110 358 E HA -0.190 4.162 4.350 0.003 0.000 0.193 358 E C 1.896 178.457 176.600 -0.065 0.000 0.988 358 E CA 1.856 58.210 56.400 -0.076 0.000 0.804 358 E CB -1.241 28.422 29.700 -0.061 0.000 0.745 358 E HN 0.151 nan 8.360 nan 0.000 0.458 359 A N 1.747 124.518 122.820 -0.082 0.000 1.930 359 A HA -0.033 4.288 4.320 0.003 0.000 0.217 359 A C 2.477 180.039 177.584 -0.036 0.000 1.175 359 A CA 1.159 53.168 52.037 -0.046 0.000 0.627 359 A CB -0.718 18.259 19.000 -0.037 0.000 0.815 359 A HN 0.260 nan 8.150 nan 0.000 0.443 360 L N -0.964 120.228 121.223 -0.052 0.000 2.362 360 L HA -0.087 4.254 4.340 0.003 0.000 0.219 360 L C 2.365 179.219 176.870 -0.026 0.000 1.134 360 L CA 0.735 55.555 54.840 -0.034 0.000 0.807 360 L CB -0.239 41.795 42.059 -0.041 0.000 0.927 360 L HN 0.315 nan 8.230 nan 0.000 0.447 361 R N -0.338 120.143 120.500 -0.031 0.000 2.317 361 R HA 0.163 4.504 4.340 0.003 0.000 0.208 361 R C 1.185 177.474 176.300 -0.017 0.000 0.914 361 R CA 0.704 56.791 56.100 -0.023 0.000 1.060 361 R CB 0.513 30.798 30.300 -0.026 0.000 1.015 361 R HN 0.412 nan 8.270 nan 0.000 0.498 362 G N 1.430 110.221 108.800 -0.016 0.000 2.184 362 G HA2 -0.251 3.711 3.960 0.003 0.000 0.206 362 G HA3 -0.251 3.711 3.960 0.003 0.000 0.206 362 G C -0.098 174.796 174.900 -0.010 0.000 0.995 362 G CA -0.310 44.784 45.100 -0.010 0.000 0.651 362 G HN 0.367 nan 8.290 nan 0.000 0.511 363 E N 0.426 120.617 120.200 -0.016 0.000 2.354 363 E HA 0.473 4.825 4.350 0.003 0.000 0.269 363 E C 0.052 176.646 176.600 -0.010 0.000 1.036 363 E CA -0.500 55.891 56.400 -0.016 0.000 0.876 363 E CB 0.382 30.068 29.700 -0.023 0.000 1.009 363 E HN 0.115 nan 8.360 nan 0.000 0.416 364 I N 4.026 124.591 120.570 -0.008 0.000 2.390 364 I HA 0.239 4.411 4.170 0.003 0.000 0.283 364 I C -0.065 176.046 176.117 -0.010 0.000 1.016 364 I CA -0.039 61.261 61.300 -0.001 0.000 1.151 364 I CB 0.687 38.689 38.000 0.003 0.000 1.293 364 I HN 0.456 nan 8.210 nan 0.000 0.458 365 T N 7.161 121.709 114.554 -0.009 0.000 2.957 365 T HA 0.411 4.763 4.350 0.003 0.000 0.336 365 T C -2.275 172.401 174.700 -0.040 0.000 1.462 365 T CA -1.001 61.080 62.100 -0.031 0.000 1.073 365 T CB 2.289 71.138 68.868 -0.032 0.000 1.319 365 T HN 0.268 nan 8.240 nan 0.000 0.485 366 P HA -0.042 nan 4.420 nan 0.000 0.219 366 P C 1.026 178.285 177.300 -0.068 0.000 1.146 366 P CA 0.937 63.874 63.100 -0.271 0.000 0.808 366 P CB 0.202 31.493 31.700 -0.682 0.000 0.779 367 K N 0.067 120.450 120.400 -0.027 0.000 2.211 367 K HA -0.054 4.268 4.320 0.003 0.000 0.204 367 K C 2.324 178.988 176.600 0.106 0.000 1.047 367 K CA 1.340 57.654 56.287 0.046 0.000 0.935 367 K CB -0.871 31.642 32.500 0.023 0.000 0.728 367 K HN 0.082 nan 8.250 nan 0.000 0.452 368 S N 0.862 116.613 115.700 0.085 0.000 2.406 368 S HA -0.095 4.376 4.470 0.003 0.000 0.228 368 S C 1.168 175.885 174.600 0.195 0.000 1.020 368 S CA 1.124 59.393 58.200 0.115 0.000 0.965 368 S CB -0.205 63.031 63.200 0.059 0.000 0.798 368 S HN 0.305 nan 8.310 nan 0.000 0.488 369 D N 1.725 122.245 120.400 0.200 0.000 2.123 369 D HA -0.063 4.578 4.640 0.003 0.000 0.196 369 D C 1.861 178.297 176.300 0.225 0.000 0.992 369 D CA 0.753 54.883 54.000 0.217 0.000 0.833 369 D CB -0.263 40.718 40.800 0.301 0.000 0.954 369 D HN 0.248 nan 8.370 nan 0.000 0.455 370 I N 0.205 120.923 120.570 0.247 0.000 2.208 370 I HA -0.280 3.892 4.170 0.003 0.000 0.245 370 I C 2.304 178.577 176.117 0.260 0.000 1.097 370 I CA 1.027 62.475 61.300 0.247 0.000 1.363 370 I CB -1.212 36.913 38.000 0.208 0.000 1.051 370 I HN 0.097 nan 8.210 nan 0.000 0.413 371 Y N 1.793 122.171 120.300 0.130 0.000 2.145 371 Y HA -0.260 4.292 4.550 0.004 0.000 0.286 371 Y C 2.952 178.922 175.900 0.117 0.000 1.145 371 Y CA 2.169 60.329 58.100 0.100 0.000 1.148 371 Y CB -0.154 38.355 38.460 0.080 0.000 0.981 371 Y HN 0.042 nan 8.280 nan 0.000 0.507 372 S N 0.176 116.087 115.700 0.352 0.000 2.370 372 S HA -0.248 4.224 4.470 0.003 0.000 0.226 372 S C 1.834 176.574 174.600 0.234 0.000 1.033 372 S CA 1.534 59.916 58.200 0.303 0.000 1.011 372 S CB -0.870 62.471 63.200 0.236 0.000 0.852 372 S HN 0.624 nan 8.310 nan 0.000 0.457 373 F N 2.042 122.008 119.950 0.026 0.000 2.171 373 F HA -0.095 4.434 4.527 0.002 0.000 0.300 373 F C 2.291 178.067 175.800 -0.040 0.000 1.090 373 F CA 0.960 58.946 58.000 -0.023 0.000 1.293 373 F CB -0.509 38.469 39.000 -0.036 0.000 1.013 373 F HN 0.299 nan 8.300 nan 0.000 0.486 374 G N -0.166 108.575 108.800 -0.099 0.000 2.440 374 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 374 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 374 G C 1.608 176.339 174.900 -0.283 0.000 1.154 374 G CA 1.138 46.073 45.100 -0.275 0.000 0.767 374 G HN 0.318 nan 8.290 nan 0.000 0.552 375 V N 0.526 120.324 119.914 -0.193 0.000 2.427 375 V HA -0.150 3.972 4.120 0.003 0.000 0.248 375 V C 3.001 179.051 176.094 -0.074 0.000 1.051 375 V CA 1.332 63.541 62.300 -0.153 0.000 1.048 375 V CB -0.311 31.443 31.823 -0.114 0.000 0.666 375 V HN 0.246 nan 8.190 nan 0.000 0.456 376 V N -0.108 119.800 119.914 -0.010 0.000 2.407 376 V HA -0.243 3.879 4.120 0.003 0.000 0.248 376 V C 2.294 178.272 176.094 -0.193 0.000 1.055 376 V CA 1.813 64.095 62.300 -0.031 0.000 1.049 376 V CB -0.530 31.279 31.823 -0.022 0.000 0.662 376 V HN 0.459 nan 8.190 nan 0.000 0.455 377 L N -0.836 120.162 121.223 -0.375 0.000 2.131 377 L HA -0.155 4.187 4.340 0.003 0.000 0.210 377 L C 2.342 179.123 176.870 -0.149 0.000 1.092 377 L CA 1.289 55.928 54.840 -0.334 0.000 0.759 377 L CB -0.452 41.349 42.059 -0.430 0.000 0.903 377 L HN 0.319 nan 8.230 nan 0.000 0.435 378 L N -0.637 120.500 121.223 -0.143 0.000 2.141 378 L HA -0.168 4.173 4.340 0.003 0.000 0.209 378 L C 2.462 179.312 176.870 -0.032 0.000 1.094 378 L CA 1.160 55.956 54.840 -0.074 0.000 0.763 378 L CB -0.465 41.520 42.059 -0.124 0.000 0.908 378 L HN 0.325 nan 8.230 nan 0.000 0.437 379 E N 0.458 120.635 120.200 -0.039 0.000 2.077 379 E HA -0.202 4.150 4.350 0.003 0.000 0.193 379 E C 2.285 178.898 176.600 0.022 0.000 0.989 379 E CA 1.129 57.529 56.400 -0.001 0.000 0.800 379 E CB -0.039 29.675 29.700 0.024 0.000 0.746 379 E HN 0.495 nan 8.360 nan 0.000 0.452 380 I N 0.892 121.464 120.570 0.004 0.000 2.286 380 I HA -0.262 3.910 4.170 0.003 0.000 0.248 380 I C 2.347 178.540 176.117 0.127 0.000 1.115 380 I CA 1.055 62.369 61.300 0.023 0.000 1.392 380 I CB -0.210 37.760 38.000 -0.051 0.000 1.065 380 I HN 0.114 nan 8.210 nan 0.000 0.418 381 I N 0.488 121.152 120.570 0.157 0.000 2.286 381 I HA -0.225 3.947 4.170 0.003 0.000 0.245 381 I C 2.589 178.810 176.117 0.172 0.000 1.104 381 I CA 1.922 63.374 61.300 0.254 0.000 1.397 381 I CB -0.320 37.812 38.000 0.221 0.000 1.072 381 I HN 0.364 nan 8.210 nan 0.000 0.417 382 T N -2.909 111.718 114.554 0.121 0.000 3.037 382 T HA 0.245 4.597 4.350 0.003 0.000 0.251 382 T C 1.618 176.374 174.700 0.093 0.000 1.079 382 T CA 0.519 62.687 62.100 0.114 0.000 1.067 382 T CB 0.590 69.528 68.868 0.115 0.000 0.948 382 T HN 0.466 nan 8.240 nan 0.000 0.496 383 G N 1.476 110.323 108.800 0.078 0.000 2.155 383 G HA2 -0.213 3.748 3.960 0.003 0.000 0.257 383 G HA3 -0.213 3.748 3.960 0.003 0.000 0.257 383 G C -0.078 174.853 174.900 0.051 0.000 0.983 383 G CA 0.451 45.589 45.100 0.063 0.000 0.676 383 G HN 0.649 nan 8.290 nan 0.000 0.528 384 L N 1.707 122.958 121.223 0.046 0.000 2.343 384 L HA 0.494 4.836 4.340 0.003 0.000 0.275 384 L C -1.435 175.440 176.870 0.009 0.000 1.056 384 L CA -2.339 52.521 54.840 0.033 0.000 0.804 384 L CB 1.430 43.512 42.059 0.039 0.000 1.203 384 L HN -0.054 nan 8.230 nan 0.000 0.440 385 P HA 0.053 nan 4.420 nan 0.000 0.275 385 P C 0.131 177.396 177.300 -0.057 0.000 1.228 385 P CA -0.301 62.797 63.100 -0.003 0.000 0.786 385 P CB 1.321 33.024 31.700 0.005 0.000 0.927 386 A N 3.002 125.760 122.820 -0.104 0.000 1.986 386 A HA -0.067 4.254 4.320 0.003 0.000 0.220 386 A C 1.067 178.529 177.584 -0.203 0.000 1.171 386 A CA 1.725 53.600 52.037 -0.270 0.000 0.640 386 A CB -0.597 18.009 19.000 -0.657 0.000 0.811 386 A HN 0.491 nan 8.150 nan 0.000 0.451 387 V N -0.424 119.416 119.914 -0.123 0.000 2.808 387 V HA 0.608 4.729 4.120 0.003 0.000 0.308 387 V C -2.440 173.612 176.094 -0.070 0.000 1.099 387 V CA -0.670 61.573 62.300 -0.095 0.000 0.920 387 V CB 2.238 34.008 31.823 -0.087 0.000 1.014 387 V HN 0.305 nan 8.190 nan 0.000 0.425 388 D N 3.379 123.738 120.400 -0.069 0.000 2.478 388 D HA 0.300 4.942 4.640 0.003 0.000 0.240 388 D C 0.949 177.186 176.300 -0.106 0.000 1.364 388 D CA 0.193 54.147 54.000 -0.076 0.000 0.987 388 D CB 1.845 42.628 40.800 -0.028 0.000 1.328 388 D HN 0.756 nan 8.370 nan 0.000 0.584 389 E N 2.107 122.185 120.200 -0.204 0.000 2.070 389 E HA -0.251 4.100 4.350 0.003 0.000 0.197 389 E C 0.003 176.508 176.600 -0.157 0.000 1.004 389 E CA 1.063 57.323 56.400 -0.234 0.000 0.805 389 E CB -0.354 29.117 29.700 -0.381 0.000 0.744 389 E HN 0.485 nan 8.360 nan 0.000 0.451 390 H N 1.608 120.681 119.070 0.005 0.000 3.045 390 H HA 0.467 5.025 4.556 0.003 0.000 0.254 390 H C -0.190 175.145 175.328 0.011 0.000 1.747 390 H CA 0.134 56.186 56.048 0.007 0.000 1.444 390 H CB -0.577 29.190 29.762 0.007 0.000 1.778 390 H HN 0.184 nan 8.280 nan 0.000 0.544 391 R N 0.889 121.443 120.500 0.090 0.000 2.753 391 R HA 0.214 4.555 4.340 0.003 0.000 0.272 391 R C -1.719 174.611 176.300 0.049 0.000 1.034 391 R CA -0.637 55.503 56.100 0.066 0.000 0.869 391 R CB 1.656 31.985 30.300 0.049 0.000 1.264 391 R HN 0.277 nan 8.270 nan 0.000 0.481 392 E N 2.985 123.220 120.200 0.058 0.000 2.316 392 E HA 0.399 4.751 4.350 0.003 0.000 0.254 392 E C -2.446 174.200 176.600 0.078 0.000 0.902 392 E CA -1.817 54.614 56.400 0.053 0.000 0.801 392 E CB 1.530 31.258 29.700 0.048 0.000 1.270 392 E HN 0.363 nan 8.360 nan 0.000 0.414 393 P HA 0.160 nan 4.420 nan 0.000 0.276 393 P C 0.044 177.343 177.300 -0.002 0.000 1.261 393 P CA -0.224 62.883 63.100 0.011 0.000 0.800 393 P CB 1.075 32.767 31.700 -0.012 0.000 1.066 394 Q N -0.928 118.864 119.800 -0.014 0.000 2.245 394 Q HA 0.049 4.390 4.340 0.003 0.000 0.201 394 Q C -0.077 175.892 176.000 -0.052 0.000 0.955 394 Q CA 0.640 56.426 55.803 -0.029 0.000 0.870 394 Q CB 0.009 28.729 28.738 -0.031 0.000 0.945 394 Q HN 0.248 nan 8.270 nan 0.000 0.461 395 L N 1.014 122.201 121.223 -0.059 0.000 2.287 395 L HA 0.084 4.426 4.340 0.003 0.000 0.287 395 L C 0.711 177.514 176.870 -0.110 0.000 1.022 395 L CA 0.011 54.798 54.840 -0.087 0.000 0.814 395 L CB 1.265 43.281 42.059 -0.071 0.000 1.217 395 L HN 0.085 nan 8.230 nan 0.000 0.420 396 L N 4.286 125.422 121.223 -0.145 0.000 2.051 396 L HA -0.241 4.101 4.340 0.003 0.000 0.214 396 L C 2.039 178.798 176.870 -0.186 0.000 1.076 396 L CA 2.115 56.850 54.840 -0.174 0.000 0.758 396 L CB -0.482 41.465 42.059 -0.187 0.000 0.890 396 L HN 0.770 nan 8.230 nan 0.000 0.433 397 L N -3.023 118.098 121.223 -0.171 0.000 2.189 397 L HA -0.173 4.169 4.340 0.003 0.000 0.214 397 L C 1.812 178.612 176.870 -0.118 0.000 1.097 397 L CA 1.970 56.717 54.840 -0.156 0.000 0.764 397 L CB -1.539 40.450 42.059 -0.116 0.000 0.900 397 L HN 0.172 nan 8.230 nan 0.000 0.436 398 D N 0.921 121.264 120.400 -0.096 0.000 2.348 398 D HA -0.042 4.599 4.640 0.003 0.000 0.216 398 D C 2.273 178.522 176.300 -0.084 0.000 0.970 398 D CA 1.517 55.476 54.000 -0.069 0.000 0.889 398 D CB -0.064 40.709 40.800 -0.046 0.000 0.912 398 D HN 0.742 nan 8.370 nan 0.000 0.524 399 I N -1.086 119.387 120.570 -0.161 0.000 2.756 399 I HA -0.138 4.033 4.170 0.003 0.000 0.262 399 I C 2.093 178.160 176.117 -0.085 0.000 1.225 399 I CA 0.928 62.092 61.300 -0.226 0.000 1.472 399 I CB -0.205 37.391 38.000 -0.673 0.000 1.094 399 I HN -0.203 nan 8.210 nan 0.000 0.454 400 K N 1.417 121.790 120.400 -0.045 0.000 2.097 400 K HA -0.200 4.122 4.320 0.003 0.000 0.206 400 K C 1.857 178.479 176.600 0.037 0.000 1.049 400 K CA 1.755 58.065 56.287 0.039 0.000 0.933 400 K CB 0.060 32.531 32.500 -0.048 0.000 0.717 400 K HN 0.283 nan 8.250 nan 0.000 0.442 401 E N 0.914 121.115 120.200 0.001 0.000 2.107 401 E HA -0.094 4.258 4.350 0.003 0.000 0.191 401 E C 1.630 178.243 176.600 0.021 0.000 0.982 401 E CA 1.063 57.467 56.400 0.006 0.000 0.809 401 E CB 0.115 29.812 29.700 -0.004 0.000 0.756 401 E HN 0.353 nan 8.360 nan 0.000 0.459 402 E N -0.121 120.095 120.200 0.027 0.000 2.153 402 E HA -0.140 4.212 4.350 0.003 0.000 0.194 402 E C 1.868 178.502 176.600 0.057 0.000 0.988 402 E CA 0.785 57.215 56.400 0.051 0.000 0.811 402 E CB -0.040 29.715 29.700 0.093 0.000 0.746 402 E HN 0.307 nan 8.360 nan 0.000 0.466 403 I N 0.746 121.351 120.570 0.059 0.000 2.406 403 I HA -0.175 3.997 4.170 0.003 0.000 0.249 403 I C 2.113 178.250 176.117 0.033 0.000 1.122 403 I CA 0.838 62.162 61.300 0.039 0.000 1.431 403 I CB -0.133 37.880 38.000 0.021 0.000 1.087 403 I HN 0.053 nan 8.210 nan 0.000 0.424 404 E N 0.815 121.043 120.200 0.047 0.000 2.106 404 E HA -0.191 4.160 4.350 0.003 0.000 0.192 404 E C 0.870 177.481 176.600 0.019 0.000 0.984 404 E CA 0.914 57.334 56.400 0.034 0.000 0.806 404 E CB -0.042 29.674 29.700 0.027 0.000 0.750 404 E HN 0.416 nan 8.360 nan 0.000 0.458 405 D N 0.964 121.374 120.400 0.017 0.000 2.338 405 D HA -0.047 4.594 4.640 0.003 0.000 0.239 405 D C -0.182 176.123 176.300 0.009 0.000 1.095 405 D CA 0.334 54.341 54.000 0.012 0.000 0.888 405 D CB -0.155 40.652 40.800 0.012 0.000 0.899 405 D HN 0.178 nan 8.370 nan 0.000 0.525 406 E N 0.221 120.426 120.200 0.009 0.000 2.405 406 E HA -0.289 4.063 4.350 0.003 0.000 0.240 406 E C 0.849 177.449 176.600 -0.001 0.000 1.269 406 E CA 0.648 57.048 56.400 0.000 0.000 0.716 406 E CB -0.743 28.955 29.700 -0.004 0.000 1.228 406 E HN 0.674 nan 8.360 nan 0.000 0.393 407 E N 0.159 120.363 120.200 0.008 0.000 2.472 407 E HA 0.145 4.496 4.350 0.003 0.000 0.196 407 E C 0.603 177.206 176.600 0.005 0.000 1.033 407 E CA 0.105 56.508 56.400 0.006 0.000 0.886 407 E CB 0.449 30.157 29.700 0.013 0.000 0.944 407 E HN -0.006 nan 8.360 nan 0.000 0.492 408 K N 0.133 120.541 120.400 0.014 0.000 2.551 408 K HA 0.299 4.621 4.320 0.003 0.000 0.269 408 K C -1.517 175.084 176.600 0.002 0.000 0.949 408 K CA -0.599 55.695 56.287 0.012 0.000 0.849 408 K CB 2.392 34.949 32.500 0.095 0.000 1.411 408 K HN -0.003 nan 8.250 nan 0.000 0.432 409 T N 1.791 116.322 114.554 -0.038 0.000 2.950 409 T HA 0.332 4.684 4.350 0.003 0.000 0.288 409 T C 0.870 175.530 174.700 -0.066 0.000 1.035 409 T CA -0.673 61.386 62.100 -0.068 0.000 1.028 409 T CB 0.840 69.655 68.868 -0.088 0.000 1.109 409 T HN 0.518 nan 8.240 nan 0.000 0.514 410 I N 2.042 122.514 120.570 -0.163 0.000 2.361 410 I HA -0.018 4.154 4.170 0.003 0.000 0.251 410 I C 2.055 178.108 176.117 -0.106 0.000 1.133 410 I CA 1.639 62.816 61.300 -0.206 0.000 1.413 410 I CB -0.381 37.344 38.000 -0.457 0.000 1.073 410 I HN 0.674 nan 8.210 nan 0.000 0.424 411 E N 0.539 120.664 120.200 -0.125 0.000 2.160 411 E HA -0.222 4.130 4.350 0.003 0.000 0.195 411 E C 1.692 178.217 176.600 -0.125 0.000 0.991 411 E CA 1.300 57.629 56.400 -0.118 0.000 0.810 411 E CB -0.411 29.222 29.700 -0.113 0.000 0.742 411 E HN 0.583 nan 8.360 nan 0.000 0.466 412 D N -0.476 119.826 120.400 -0.165 0.000 2.219 412 D HA -0.122 4.520 4.640 0.003 0.000 0.205 412 D C 1.412 177.473 176.300 -0.399 0.000 0.970 412 D CA 0.898 54.722 54.000 -0.294 0.000 0.851 412 D CB -0.200 40.359 40.800 -0.401 0.000 0.943 412 D HN 0.358 nan 8.370 nan 0.000 0.488 413 Y N 0.130 120.387 120.300 -0.071 0.000 2.481 413 Y HA 0.252 4.803 4.550 0.002 0.000 0.258 413 Y C 1.002 176.879 175.900 -0.038 0.000 1.103 413 Y CA -0.528 57.544 58.100 -0.047 0.000 1.287 413 Y CB 0.499 38.937 38.460 -0.037 0.000 1.108 413 Y HN -0.205 nan 8.280 nan 0.000 0.529 414 I N 1.711 122.310 120.570 0.049 0.000 2.826 414 I HA -0.172 4.000 4.170 0.003 0.000 0.295 414 I C 0.440 176.568 176.117 0.019 0.000 1.213 414 I CA 0.308 61.612 61.300 0.008 0.000 1.436 414 I CB 0.153 38.104 38.000 -0.081 0.000 1.348 414 I HN 0.107 nan 8.210 nan 0.000 0.570 415 D N 6.741 127.171 120.400 0.050 0.000 2.472 415 D HA -0.046 4.595 4.640 0.003 0.000 0.248 415 D C 0.728 177.042 176.300 0.024 0.000 1.174 415 D CA 0.433 54.465 54.000 0.054 0.000 0.883 415 D CB 0.748 41.601 40.800 0.089 0.000 1.149 415 D HN 0.399 nan 8.370 nan 0.000 0.488 416 K N 2.427 122.834 120.400 0.012 0.000 2.487 416 K HA 0.037 4.359 4.320 0.003 0.000 0.192 416 K C 0.676 177.281 176.600 0.008 0.000 1.027 416 K CA 0.281 56.566 56.287 -0.003 0.000 1.054 416 K CB 0.446 32.938 32.500 -0.013 0.000 0.824 416 K HN 0.308 nan 8.250 nan 0.000 0.510 420 D N 0.909 121.341 120.400 0.053 0.000 2.538 420 D HA 0.229 4.871 4.640 0.003 0.000 0.231 420 D C -0.216 176.137 176.300 0.089 0.000 1.229 420 D CA -0.243 53.806 54.000 0.082 0.000 0.828 420 D CB 0.547 41.425 40.800 0.130 0.000 1.035 420 D HN 0.340 nan 8.370 nan 0.000 0.495 421 A N 1.998 124.763 122.820 -0.092 0.000 2.341 421 A HA 0.310 4.632 4.320 0.003 0.000 0.326 421 A C 0.173 177.483 177.584 -0.456 0.000 1.402 421 A CA -0.776 50.934 52.037 -0.545 0.000 0.957 421 A CB 0.158 18.712 19.000 -0.743 0.000 1.151 421 A HN 0.297 nan 8.150 nan 0.000 0.533 422 D N 2.428 122.628 120.400 -0.333 0.000 2.389 422 D HA -0.008 4.634 4.640 0.003 0.000 0.247 422 D C 0.942 177.094 176.300 -0.246 0.000 1.128 422 D CA 0.193 54.077 54.000 -0.193 0.000 0.884 422 D CB 1.374 42.136 40.800 -0.062 0.000 1.194 422 D HN 0.290 nan 8.370 nan 0.000 0.441 423 S N 2.341 117.932 115.700 -0.181 0.000 2.402 423 S HA -0.197 4.275 4.470 0.003 0.000 0.233 423 S C 1.655 176.190 174.600 -0.108 0.000 1.030 423 S CA 1.929 60.032 58.200 -0.161 0.000 1.003 423 S CB -0.254 62.878 63.200 -0.112 0.000 0.813 423 S HN 0.661 nan 8.310 nan 0.000 0.477 424 T N 1.357 115.874 114.554 -0.063 0.000 2.674 424 T HA -0.094 4.258 4.350 0.003 0.000 0.265 424 T C 2.191 176.908 174.700 0.029 0.000 1.039 424 T CA 1.777 63.871 62.100 -0.010 0.000 1.150 424 T CB -0.631 68.244 68.868 0.012 0.000 0.864 424 T HN 0.723 nan 8.240 nan 0.000 0.427 425 S N 1.086 116.823 115.700 0.062 0.000 2.489 425 S HA 0.004 4.476 4.470 0.003 0.000 0.228 425 S C 2.113 176.854 174.600 0.235 0.000 0.995 425 S CA 0.348 58.663 58.200 0.192 0.000 0.934 425 S CB -0.671 62.738 63.200 0.349 0.000 0.771 425 S HN 0.279 nan 8.310 nan 0.000 0.522 426 V N 2.185 122.068 119.914 -0.051 0.000 2.323 426 V HA -0.100 4.021 4.120 0.003 0.000 0.244 426 V C 2.888 179.010 176.094 0.048 0.000 1.041 426 V CA 2.127 64.320 62.300 -0.178 0.000 1.025 426 V CB -0.881 30.647 31.823 -0.492 0.000 0.656 426 V HN 0.580 nan 8.190 nan 0.000 0.451 427 E N 1.356 121.565 120.200 0.014 0.000 2.153 427 E HA -0.046 4.305 4.350 0.003 0.000 0.194 427 E C 1.222 177.909 176.600 0.145 0.000 0.988 427 E CA 1.030 57.470 56.400 0.067 0.000 0.811 427 E CB -0.380 29.328 29.700 0.012 0.000 0.746 427 E HN 0.621 nan 8.360 nan 0.000 0.466 431 S N -0.065 115.692 115.700 0.096 0.000 2.368 431 S HA -0.130 4.341 4.470 0.003 0.000 0.225 431 S C 1.660 176.226 174.600 -0.057 0.000 1.030 431 S CA 2.015 60.236 58.200 0.035 0.000 0.999 431 S CB -0.547 62.703 63.200 0.085 0.000 0.844 431 S HN 0.297 nan 8.310 nan 0.000 0.459 432 V N 2.126 122.016 119.914 -0.040 0.000 2.358 432 V HA -0.072 4.050 4.120 0.003 0.000 0.246 432 V C 2.887 178.908 176.094 -0.122 0.000 1.047 432 V CA 1.633 63.907 62.300 -0.042 0.000 1.035 432 V CB -1.419 30.401 31.823 -0.005 0.000 0.658 432 V HN 0.600 nan 8.190 nan 0.000 0.452 433 A N -0.277 122.412 122.820 -0.219 0.000 1.883 433 A HA -0.269 4.052 4.320 0.003 0.000 0.217 433 A C 2.585 179.952 177.584 -0.361 0.000 1.186 433 A CA 2.398 54.244 52.037 -0.318 0.000 0.624 433 A CB -0.985 17.785 19.000 -0.383 0.000 0.822 433 A HN 0.489 nan 8.150 nan 0.000 0.444 434 S N -0.774 114.634 115.700 -0.487 0.000 2.370 434 S HA -0.278 4.194 4.470 0.003 0.000 0.226 434 S C 2.155 176.652 174.600 -0.171 0.000 1.033 434 S CA 1.946 59.913 58.200 -0.388 0.000 1.011 434 S CB -0.418 62.560 63.200 -0.370 0.000 0.852 434 S HN 0.672 nan 8.310 nan 0.000 0.457 435 Q N -0.620 119.120 119.800 -0.099 0.000 2.119 435 Q HA -0.076 4.266 4.340 0.003 0.000 0.201 435 Q C 2.493 178.514 176.000 0.034 0.000 0.972 435 Q CA 1.645 57.453 55.803 0.008 0.000 0.847 435 Q CB -0.320 28.431 28.738 0.022 0.000 0.903 435 Q HN 0.645 nan 8.270 nan 0.000 0.433 436 C N 0.115 119.398 119.300 -0.028 0.000 2.446 436 C HA -0.030 4.432 4.460 0.003 0.000 0.279 436 C C 1.950 176.913 174.990 -0.045 0.000 1.366 436 C CA 0.369 59.387 59.018 0.000 0.000 1.763 436 C CB -0.585 27.138 27.740 -0.028 0.000 1.929 436 C HN 0.432 nan 8.230 nan 0.000 0.509 437 L N 0.075 121.192 121.223 -0.176 0.000 2.645 437 L HA 0.114 4.455 4.340 0.003 0.000 0.234 437 L C 0.959 177.866 176.870 0.061 0.000 1.165 437 L CA -0.047 54.601 54.840 -0.320 0.000 0.944 437 L CB -0.803 41.004 42.059 -0.419 0.000 1.149 437 L HN 0.477 nan 8.230 nan 0.000 0.446 438 H N 1.224 120.340 119.070 0.077 0.000 2.886 438 H HA -0.019 4.538 4.556 0.002 0.000 0.329 438 H C 0.733 176.169 175.328 0.181 0.000 1.044 438 H CA 0.294 56.402 56.048 0.101 0.000 1.456 438 H CB 1.181 30.982 29.762 0.065 0.000 1.464 438 H HN 0.196 nan 8.280 nan 0.000 0.573 439 E N 2.804 123.198 120.200 0.324 0.000 2.153 439 E HA -0.103 4.248 4.350 0.003 0.000 0.194 439 E C 0.111 176.859 176.600 0.246 0.000 0.988 439 E CA 1.055 57.604 56.400 0.249 0.000 0.811 439 E CB 0.183 29.956 29.700 0.121 0.000 0.746 439 E HN 0.329 nan 8.360 nan 0.000 0.466 440 K N 1.854 122.499 120.400 0.408 0.000 2.250 440 K HA 0.061 4.383 4.320 0.003 0.000 0.285 440 K C 0.762 177.360 176.600 -0.004 0.000 1.097 440 K CA -0.047 56.298 56.287 0.096 0.000 0.913 440 K CB 0.669 33.157 32.500 -0.021 0.000 1.179 440 K HN 0.185 nan 8.250 nan 0.000 0.462 441 K N 1.884 122.293 120.400 0.016 0.000 2.173 441 K HA -0.244 4.077 4.320 0.003 0.000 0.207 441 K C 0.601 177.188 176.600 -0.022 0.000 1.046 441 K CA 1.881 58.175 56.287 0.012 0.000 0.929 441 K CB -0.069 32.430 32.500 -0.002 0.000 0.720 441 K HN 0.394 nan 8.250 nan 0.000 0.453 442 N N 0.019 118.686 118.700 -0.056 0.000 2.494 442 N HA -0.023 4.718 4.740 0.003 0.000 0.182 442 N C 1.089 176.532 175.510 -0.113 0.000 1.076 442 N CA 0.245 53.255 53.050 -0.065 0.000 0.908 442 N CB 0.177 38.631 38.487 -0.055 0.000 0.967 442 N HN 0.113 nan 8.380 nan 0.000 0.449 443 K N 0.704 120.970 120.400 -0.223 0.000 2.426 443 K HA 0.159 4.481 4.320 0.003 0.000 0.193 443 K C -0.116 176.356 176.600 -0.214 0.000 1.028 443 K CA 0.157 56.219 56.287 -0.376 0.000 1.047 443 K CB 0.359 32.197 32.500 -1.105 0.000 0.821 443 K HN 0.082 nan 8.250 nan 0.000 0.513 444 R N 1.258 121.709 120.500 -0.081 0.000 2.500 444 R HA 0.230 4.571 4.340 0.003 0.000 0.275 444 R C -2.205 174.112 176.300 0.028 0.000 1.051 444 R CA -1.744 54.373 56.100 0.028 0.000 1.088 444 R CB 0.145 30.500 30.300 0.092 0.000 1.063 444 R HN 0.023 nan 8.270 nan 0.000 0.511 445 P HA 0.058 nan 4.420 nan 0.000 0.277 445 P C -1.200 176.137 177.300 0.062 0.000 1.240 445 P CA -0.522 62.606 63.100 0.047 0.000 0.798 445 P CB 0.704 32.435 31.700 0.052 0.000 0.979 446 D N 0.516 120.949 120.400 0.055 0.000 2.411 446 D HA 0.021 4.663 4.640 0.003 0.000 0.251 446 D C 1.238 177.586 176.300 0.081 0.000 1.201 446 D CA -0.598 53.445 54.000 0.072 0.000 0.996 446 D CB 0.190 41.022 40.800 0.054 0.000 1.101 446 D HN 0.116 nan 8.370 nan 0.000 0.504 447 I N -0.202 120.430 120.570 0.103 0.000 2.194 447 I HA -0.248 3.923 4.170 0.003 0.000 0.246 447 I C 1.944 178.072 176.117 0.019 0.000 1.093 447 I CA 1.767 63.091 61.300 0.040 0.000 1.355 447 I CB -0.537 37.453 38.000 -0.017 0.000 1.046 447 I HN 0.447 nan 8.210 nan 0.000 0.413 448 K N 0.632 121.050 120.400 0.030 0.000 2.063 448 K HA -0.251 4.070 4.320 0.003 0.000 0.208 448 K C 2.163 178.781 176.600 0.030 0.000 1.048 448 K CA 1.674 57.974 56.287 0.022 0.000 0.928 448 K CB -0.340 32.174 32.500 0.023 0.000 0.713 448 K HN 0.164 nan 8.250 nan 0.000 0.442 449 K N -0.018 120.405 120.400 0.038 0.000 2.057 449 K HA -0.029 4.293 4.320 0.003 0.000 0.206 449 K C 1.716 178.347 176.600 0.051 0.000 1.050 449 K CA 1.336 57.648 56.287 0.041 0.000 0.935 449 K CB -0.437 32.088 32.500 0.042 0.000 0.715 449 K HN 0.003 nan 8.250 nan 0.000 0.439 450 V N 1.355 121.307 119.914 0.064 0.000 2.392 450 V HA -0.280 3.842 4.120 0.003 0.000 0.249 450 V C 2.391 178.534 176.094 0.082 0.000 1.059 450 V CA 2.020 64.376 62.300 0.093 0.000 1.051 450 V CB -0.537 31.370 31.823 0.139 0.000 0.658 450 V HN 0.427 nan 8.190 nan 0.000 0.455 451 Q N -0.582 119.246 119.800 0.047 0.000 2.050 451 Q HA -0.280 4.061 4.340 0.003 0.000 0.202 451 Q C 2.419 178.444 176.000 0.041 0.000 0.980 451 Q CA 1.975 57.798 55.803 0.034 0.000 0.840 451 Q CB -0.204 28.541 28.738 0.012 0.000 0.898 451 Q HN 0.696 nan 8.270 nan 0.000 0.424 452 Q N 0.335 120.159 119.800 0.039 0.000 2.002 452 Q HA -0.174 4.168 4.340 0.003 0.000 0.204 452 Q C 2.237 178.263 176.000 0.043 0.000 0.988 452 Q CA 1.339 57.164 55.803 0.038 0.000 0.843 452 Q CB -0.209 28.550 28.738 0.035 0.000 0.908 452 Q HN 0.369 nan 8.270 nan 0.000 0.420 453 L N 0.296 121.549 121.223 0.049 0.000 2.042 453 L HA -0.232 4.110 4.340 0.003 0.000 0.210 453 L C 2.367 179.271 176.870 0.057 0.000 1.076 453 L CA 1.001 55.873 54.840 0.052 0.000 0.749 453 L CB -0.506 41.585 42.059 0.054 0.000 0.893 453 L HN 0.281 nan 8.230 nan 0.000 0.432 454 L N -0.890 120.370 121.223 0.061 0.000 2.141 454 L HA -0.204 4.137 4.340 0.003 0.000 0.209 454 L C 2.659 179.555 176.870 0.043 0.000 1.094 454 L CA 0.850 55.724 54.840 0.056 0.000 0.763 454 L CB -0.259 41.843 42.059 0.071 0.000 0.908 454 L HN 0.266 nan 8.230 nan 0.000 0.437 455 Q N 0.213 120.037 119.800 0.041 0.000 2.083 455 Q HA -0.061 4.281 4.340 0.003 0.000 0.198 455 Q C 0.682 176.706 176.000 0.040 0.000 0.969 455 Q CA 1.017 56.841 55.803 0.034 0.000 0.838 455 Q CB 0.150 28.907 28.738 0.032 0.000 0.900 455 Q HN 0.447 nan 8.270 nan 0.000 0.436 459 A N 0.000 122.854 122.820 0.057 0.000 2.254 459 A HA 0.000 4.322 4.320 0.003 0.000 0.244 459 A CA 0.000 52.066 52.037 0.048 0.000 0.836 459 A CB 0.000 19.025 19.000 0.041 0.000 0.831 459 A HN 0.000 nan 8.150 nan 0.000 0.486