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 2ou2_1_A DATA FIRST_RESID 178 DATA SEQUENCE KNIECIELGR HRLKPWYFSP YPQELTTLPV LYLCEFCLKY GRSLKCLQRH DATA SEQUENCE LTKCDLRHPP GNEIYRKGTI SFFEIDGRKN KSYSQNLCLL AKCFLDHXTL DATA SEQUENCE YYDTDPFLFY VMTEYDCKGF HIVGYFSKEK ESTEDYNVAC ILTLPPYQRR DATA SEQUENCE GYGKLLIEFS YELSKVEGKT GTPEKPLSDL GLLSYRSYWS QTILEILXXX DATA SEQUENCE XXXXXXXXQI TINEISEITS IKKEDVISTL QYLNLINYYK GQYILXXXXX DATA SEQUENCE XXXXXXXXXX XXXLRIDSKC LHFTP 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 178 K HA 0.000 nan 4.320 nan 0.000 0.191 178 K C 0.000 176.683 176.600 0.139 0.000 0.988 178 K CA 0.000 56.398 56.287 0.185 0.000 0.838 178 K CB 0.000 32.551 32.500 0.085 0.000 1.064 179 N N 3.824 122.599 118.700 0.126 0.000 2.407 179 N HA 0.167 4.911 4.740 0.007 0.000 0.182 179 N C -0.058 175.428 175.510 -0.040 0.000 1.079 179 N CA -0.340 52.751 53.050 0.068 0.000 0.882 179 N CB 0.515 39.078 38.487 0.126 0.000 1.106 179 N HN 0.271 nan 8.380 nan 0.000 0.461 180 I N 1.030 121.540 120.570 -0.100 0.000 2.339 180 I HA 0.143 4.317 4.170 0.007 0.000 0.290 180 I C 0.900 176.942 176.117 -0.125 0.000 0.994 180 I CA -0.479 60.730 61.300 -0.151 0.000 1.191 180 I CB 2.181 40.035 38.000 -0.243 0.000 1.343 180 I HN 0.156 nan 8.210 nan 0.000 0.458 181 E N 3.425 123.559 120.200 -0.109 0.000 2.190 181 E HA 0.015 4.369 4.350 0.007 0.000 0.191 181 E C -0.284 176.260 176.600 -0.093 0.000 0.978 181 E CA 0.518 56.868 56.400 -0.082 0.000 0.839 181 E CB 0.618 30.281 29.700 -0.062 0.000 0.787 181 E HN 0.618 nan 8.360 nan 0.000 0.473 182 C N 0.475 119.695 119.300 -0.134 0.000 2.811 182 C HA 0.516 4.980 4.460 0.007 0.000 0.352 182 C C -1.227 173.638 174.990 -0.209 0.000 1.098 182 C CA -0.849 58.083 59.018 -0.143 0.000 1.295 182 C CB 0.445 28.105 27.740 -0.134 0.000 1.758 182 C HN 0.163 nan 8.230 nan 0.000 0.488 183 I N 3.944 124.405 120.570 -0.181 0.000 2.433 183 I HA 0.423 4.597 4.170 0.007 0.000 0.292 183 I C -0.236 175.773 176.117 -0.180 0.000 1.001 183 I CA -0.242 60.932 61.300 -0.211 0.000 1.119 183 I CB 1.819 39.726 38.000 -0.155 0.000 1.289 183 I HN 0.680 nan 8.210 nan 0.000 0.438 184 E N 6.567 126.614 120.200 -0.255 0.000 2.134 184 E HA 0.459 4.813 4.350 0.007 0.000 0.278 184 E C -1.614 174.947 176.600 -0.066 0.000 0.959 184 E CA -0.696 55.605 56.400 -0.165 0.000 0.783 184 E CB 1.543 31.097 29.700 -0.243 0.000 1.095 184 E HN 0.425 nan 8.360 nan 0.000 0.399 185 L N 6.269 127.483 121.223 -0.016 0.000 2.427 185 L HA 0.520 4.864 4.340 0.007 0.000 0.264 185 L C 0.317 177.182 176.870 -0.008 0.000 0.989 185 L CA 0.594 55.434 54.840 -0.001 0.000 0.865 185 L CB 1.010 43.085 42.059 0.027 0.000 1.209 185 L HN 0.825 nan 8.230 nan 0.000 0.430 186 G N 4.662 113.430 108.800 -0.054 0.000 2.622 186 G HA2 -0.422 3.542 3.960 0.007 0.000 0.307 186 G HA3 -0.422 3.542 3.960 0.007 0.000 0.307 186 G C 0.724 175.551 174.900 -0.123 0.000 1.226 186 G CA 0.697 45.739 45.100 -0.097 0.000 0.997 186 G HN 1.018 nan 8.290 nan 0.000 0.551 187 R N 0.721 121.062 120.500 -0.265 0.000 2.313 187 R HA 0.204 4.548 4.340 0.007 0.000 0.199 187 R C 0.385 176.437 176.300 -0.413 0.000 0.958 187 R CA 0.786 56.677 56.100 -0.348 0.000 1.047 187 R CB -0.088 29.954 30.300 -0.430 0.000 0.955 187 R HN 0.626 nan 8.270 nan 0.000 0.481 188 H N 1.051 120.074 119.070 -0.078 0.000 2.492 188 H HA 0.411 4.971 4.556 0.006 0.000 0.345 188 H C -0.259 175.020 175.328 -0.083 0.000 1.136 188 H CA -0.920 55.071 56.048 -0.095 0.000 1.202 188 H CB 1.376 31.062 29.762 -0.127 0.000 1.524 188 H HN -0.088 nan 8.280 nan 0.000 0.506 189 R N 2.250 122.782 120.500 0.054 0.000 2.265 189 R HA 0.310 4.653 4.340 0.007 0.000 0.319 189 R C -0.590 175.711 176.300 0.001 0.000 1.006 189 R CA -1.026 55.072 56.100 -0.004 0.000 0.880 189 R CB 0.870 31.155 30.300 -0.024 0.000 1.077 189 R HN 0.287 nan 8.270 nan 0.000 0.454 190 L N 2.771 123.991 121.223 -0.005 0.000 2.334 190 L HA 0.417 4.761 4.340 0.007 0.000 0.276 190 L C -0.167 176.732 176.870 0.048 0.000 1.014 190 L CA -0.590 54.274 54.840 0.040 0.000 0.815 190 L CB 1.431 43.548 42.059 0.097 0.000 1.268 190 L HN 0.254 nan 8.230 nan 0.000 0.428 191 K N 3.987 124.456 120.400 0.115 0.000 2.404 191 K HA 0.483 4.807 4.320 0.007 0.000 0.257 191 K C -2.455 174.229 176.600 0.141 0.000 1.026 191 K CA -1.848 54.501 56.287 0.104 0.000 0.951 191 K CB 0.952 33.526 32.500 0.123 0.000 1.203 191 K HN 0.181 nan 8.250 nan 0.000 0.446 192 P HA -0.061 nan 4.420 nan 0.000 0.267 192 P C 0.050 177.320 177.300 -0.050 0.000 1.200 192 P CA -0.108 62.763 63.100 -0.381 0.000 0.772 192 P CB 0.426 31.913 31.700 -0.355 0.000 0.855 193 W N 0.689 121.800 121.300 -0.316 0.000 2.704 193 W HA 0.162 4.826 4.660 0.006 0.000 0.266 193 W C 0.153 176.290 176.519 -0.636 0.000 1.266 193 W CA 0.639 57.738 57.345 -0.410 0.000 1.377 193 W CB -0.858 28.349 29.460 -0.422 0.000 1.082 193 W HN 0.328 nan 8.180 nan 0.000 0.608 194 Y N -1.393 118.955 120.300 0.080 0.000 2.576 194 Y HA 0.317 4.871 4.550 0.006 0.000 0.346 194 Y C -0.187 175.716 175.900 0.005 0.000 1.018 194 Y CA -2.585 55.558 58.100 0.073 0.000 1.050 194 Y CB 0.511 39.025 38.460 0.090 0.000 1.280 194 Y HN -0.315 nan 8.280 nan 0.000 0.474 195 F N 1.774 121.799 119.950 0.125 0.000 2.629 195 F HA 0.274 4.805 4.527 0.007 0.000 0.377 195 F C 0.276 176.055 175.800 -0.035 0.000 1.101 195 F CA 0.925 58.940 58.000 0.024 0.000 1.301 195 F CB 0.390 39.405 39.000 0.025 0.000 1.062 195 F HN 0.282 nan 8.300 nan 0.000 0.583 196 S N 6.798 121.938 115.700 -0.933 0.000 2.614 196 S HA 0.449 4.923 4.470 0.007 0.000 0.288 196 S C -2.540 171.348 174.600 -1.186 0.000 1.137 196 S CA -1.504 56.175 58.200 -0.869 0.000 0.992 196 S CB 1.622 64.562 63.200 -0.434 0.000 1.026 196 S HN 0.514 nan 8.310 nan 0.000 0.486 197 P HA 0.110 nan 4.420 nan 0.000 0.238 197 P C -0.674 176.368 177.300 -0.429 0.000 1.714 197 P CA -0.103 62.653 63.100 -0.573 0.000 0.908 197 P CB -0.859 30.655 31.700 -0.309 0.000 1.893 198 Y N 1.130 121.144 120.300 -0.478 0.000 2.426 198 Y HA 0.123 4.677 4.550 0.006 0.000 0.344 198 Y C -1.049 174.686 175.900 -0.275 0.000 1.256 198 Y CA -1.800 56.025 58.100 -0.457 0.000 1.451 198 Y CB -1.067 37.065 38.460 -0.547 0.000 1.342 198 Y HN 0.123 nan 8.280 nan 0.000 0.600 199 P HA -0.138 nan 4.420 nan 0.000 0.261 199 P C 0.182 177.491 177.300 0.015 0.000 1.165 199 P CA 0.358 63.474 63.100 0.026 0.000 0.759 199 P CB 0.574 32.326 31.700 0.086 0.000 0.772 200 Q N 4.848 124.666 119.800 0.030 0.000 2.181 200 Q HA -0.245 4.098 4.340 0.007 0.000 0.205 200 Q C 1.418 177.429 176.000 0.017 0.000 0.980 200 Q CA 1.918 57.740 55.803 0.031 0.000 0.862 200 Q CB -0.521 28.246 28.738 0.049 0.000 0.905 200 Q HN 0.523 nan 8.270 nan 0.000 0.429 201 E N 0.074 120.286 120.200 0.021 0.000 2.478 201 E HA -0.115 4.239 4.350 0.007 0.000 0.198 201 E C 1.245 177.848 176.600 0.004 0.000 1.046 201 E CA 0.623 57.033 56.400 0.017 0.000 0.870 201 E CB -0.086 29.630 29.700 0.026 0.000 0.818 201 E HN 0.531 nan 8.360 nan 0.000 0.527 202 L N 1.289 122.504 121.223 -0.013 0.000 2.693 202 L HA 0.103 4.447 4.340 0.007 0.000 0.235 202 L C 1.942 178.747 176.870 -0.108 0.000 1.127 202 L CA 0.783 55.591 54.840 -0.052 0.000 0.914 202 L CB 0.252 42.274 42.059 -0.062 0.000 1.193 202 L HN 0.133 nan 8.230 nan 0.000 0.502 203 T N -5.238 109.270 114.554 -0.077 0.000 3.081 203 T HA -0.024 4.330 4.350 0.007 0.000 0.250 203 T C 1.310 175.976 174.700 -0.058 0.000 1.100 203 T CA 0.669 62.716 62.100 -0.087 0.000 1.038 203 T CB -0.210 68.626 68.868 -0.053 0.000 0.962 203 T HN 0.230 nan 8.240 nan 0.000 0.516 204 T N 0.653 115.184 114.554 -0.040 0.000 3.214 204 T HA 0.529 4.883 4.350 0.007 0.000 0.264 204 T C 0.252 174.933 174.700 -0.031 0.000 1.012 204 T CA -0.674 61.410 62.100 -0.027 0.000 0.901 204 T CB -0.482 68.381 68.868 -0.009 0.000 1.070 204 T HN 0.326 nan 8.240 nan 0.000 0.561 205 L N 0.829 122.023 121.223 -0.050 0.000 2.399 205 L HA 0.436 4.780 4.340 0.007 0.000 0.265 205 L C -1.156 175.679 176.870 -0.059 0.000 1.089 205 L CA -2.450 52.364 54.840 -0.043 0.000 0.802 205 L CB 0.653 42.687 42.059 -0.043 0.000 1.180 205 L HN -0.119 nan 8.230 nan 0.000 0.454 206 P HA -0.050 nan 4.420 nan 0.000 0.216 206 P C -0.368 176.863 177.300 -0.115 0.000 1.153 206 P CA 0.866 63.931 63.100 -0.058 0.000 0.848 206 P CB 0.257 31.940 31.700 -0.027 0.000 0.787 207 V N 0.125 119.945 119.914 -0.157 0.000 2.623 207 V HA 0.271 4.394 4.120 0.007 0.000 0.304 207 V C -0.686 175.169 176.094 -0.397 0.000 1.054 207 V CA -1.039 61.052 62.300 -0.348 0.000 0.882 207 V CB 2.213 33.696 31.823 -0.566 0.000 1.002 207 V HN -0.170 nan 8.190 nan 0.000 0.424 208 L N 5.716 126.704 121.223 -0.392 0.000 2.265 208 L HA 0.553 4.897 4.340 0.007 0.000 0.288 208 L C -0.914 175.727 176.870 -0.381 0.000 1.058 208 L CA 0.070 54.712 54.840 -0.329 0.000 0.809 208 L CB 0.311 42.125 42.059 -0.407 0.000 1.179 208 L HN 0.550 nan 8.230 nan 0.000 0.429 209 Y N 5.540 125.778 120.300 -0.104 0.000 2.313 209 Y HA 0.557 5.110 4.550 0.006 0.000 0.332 209 Y C -0.324 175.534 175.900 -0.071 0.000 1.071 209 Y CA -0.392 57.663 58.100 -0.076 0.000 1.169 209 Y CB 1.281 39.707 38.460 -0.056 0.000 1.192 209 Y HN 0.417 nan 8.280 nan 0.000 0.487 210 L N 3.153 124.415 121.223 0.065 0.000 2.386 210 L HA 0.403 4.747 4.340 0.007 0.000 0.271 210 L C -0.649 176.225 176.870 0.007 0.000 0.993 210 L CA -0.723 54.129 54.840 0.019 0.000 0.819 210 L CB 1.694 43.750 42.059 -0.005 0.000 1.294 210 L HN 0.782 nan 8.230 nan 0.000 0.414 211 C N 2.830 122.116 119.300 -0.023 0.000 2.648 211 C HA 0.133 4.597 4.460 0.007 0.000 0.415 211 C C 1.801 176.751 174.990 -0.066 0.000 1.366 211 C CA -0.100 58.925 59.018 0.012 0.000 1.756 211 C CB -0.483 27.331 27.740 0.124 0.000 2.549 211 C HN 1.040 nan 8.230 nan 0.000 0.597 212 E N 3.206 123.265 120.200 -0.233 0.000 2.418 212 E HA -0.115 4.239 4.350 0.007 0.000 0.197 212 E C 0.636 176.995 176.600 -0.401 0.000 1.026 212 E CA 1.392 57.577 56.400 -0.359 0.000 0.862 212 E CB -0.106 29.310 29.700 -0.472 0.000 0.799 212 E HN 0.774 nan 8.360 nan 0.000 0.518 213 F N 0.541 120.544 119.950 0.089 0.000 2.383 213 F HA 0.130 4.660 4.527 0.006 0.000 0.287 213 F C 2.369 178.248 175.800 0.132 0.000 1.069 213 F CA 0.181 58.219 58.000 0.064 0.000 1.402 213 F CB -0.233 38.767 39.000 0.000 0.000 1.116 213 F HN 0.322 nan 8.300 nan 0.000 0.549 214 C N -1.335 118.144 119.300 0.297 0.000 3.183 214 C HA 0.529 4.993 4.460 0.007 0.000 0.285 214 C C 1.320 176.355 174.990 0.075 0.000 1.313 214 C CA -0.743 58.445 59.018 0.283 0.000 1.711 214 C CB -0.915 26.966 27.740 0.235 0.000 2.135 214 C HN 0.494 nan 8.230 nan 0.000 0.651 215 L N -0.076 121.141 121.223 -0.009 0.000 4.496 215 L HA -0.209 4.135 4.340 0.007 0.000 0.419 215 L C 0.639 177.473 176.870 -0.060 0.000 1.139 215 L CA 0.997 55.776 54.840 -0.102 0.000 0.975 215 L CB -2.047 39.835 42.059 -0.295 0.000 2.099 215 L HN 0.638 nan 8.230 nan 0.000 0.818 216 K N 1.594 121.929 120.400 -0.108 0.000 2.448 216 K HA 0.185 4.509 4.320 0.007 0.000 0.278 216 K C -0.048 176.444 176.600 -0.180 0.000 1.009 216 K CA -0.097 56.040 56.287 -0.250 0.000 0.995 216 K CB 0.450 32.700 32.500 -0.417 0.000 0.917 216 K HN 0.192 nan 8.250 nan 0.000 0.481 217 Y N 0.685 120.944 120.300 -0.067 0.000 2.420 217 Y HA 0.751 5.304 4.550 0.006 0.000 0.334 217 Y C 0.195 176.056 175.900 -0.065 0.000 1.094 217 Y CA -0.923 57.140 58.100 -0.061 0.000 1.126 217 Y CB 1.713 40.162 38.460 -0.017 0.000 1.217 217 Y HN 0.593 nan 8.280 nan 0.000 0.462 218 G N 1.617 110.485 108.800 0.113 0.000 2.645 218 G HA2 0.393 4.357 3.960 0.007 0.000 0.292 218 G HA3 0.393 4.357 3.960 0.007 0.000 0.292 218 G C -0.625 174.347 174.900 0.120 0.000 1.415 218 G CA -1.155 43.991 45.100 0.077 0.000 0.785 218 G HN 0.858 nan 8.290 nan 0.000 0.483 219 R N -1.316 119.236 120.500 0.086 0.000 2.297 219 R HA 0.335 4.679 4.340 0.007 0.000 0.197 219 R C 0.518 176.903 176.300 0.142 0.000 0.943 219 R CA 0.830 56.990 56.100 0.100 0.000 1.038 219 R CB 0.035 30.366 30.300 0.052 0.000 0.957 219 R HN 0.590 nan 8.270 nan 0.000 0.484 220 S N -0.976 114.745 115.700 0.036 0.000 2.565 220 S HA 0.195 4.668 4.470 0.007 0.000 0.269 220 S C 0.149 174.303 174.600 -0.743 0.000 1.153 220 S CA -1.029 57.041 58.200 -0.216 0.000 0.835 220 S CB 1.448 64.576 63.200 -0.121 0.000 1.122 220 S HN 0.036 nan 8.310 nan 0.000 0.462 221 L N 1.703 122.250 121.223 -1.127 0.000 2.131 221 L HA 0.142 4.486 4.340 0.007 0.000 0.210 221 L C 2.351 178.982 176.870 -0.398 0.000 1.092 221 L CA 2.014 56.280 54.840 -0.956 0.000 0.759 221 L CB -0.732 40.961 42.059 -0.609 0.000 0.903 221 L HN 0.945 nan 8.230 nan 0.000 0.435 222 K N -1.417 118.824 120.400 -0.265 0.000 2.025 222 K HA -0.175 4.149 4.320 0.007 0.000 0.207 222 K C 2.123 178.660 176.600 -0.105 0.000 1.049 222 K CA 1.774 57.976 56.287 -0.141 0.000 0.933 222 K CB -0.331 32.109 32.500 -0.100 0.000 0.714 222 K HN 0.473 nan 8.250 nan 0.000 0.438 223 C N 0.949 120.181 119.300 -0.112 0.000 2.419 223 C HA -0.042 4.422 4.460 0.007 0.000 0.281 223 C C 2.468 177.440 174.990 -0.031 0.000 1.336 223 C CA 0.306 59.287 59.018 -0.062 0.000 1.770 223 C CB -0.790 26.914 27.740 -0.060 0.000 1.929 223 C HN 0.541 nan 8.230 nan 0.000 0.509 224 L N 0.277 121.450 121.223 -0.083 0.000 2.044 224 L HA -0.172 4.172 4.340 0.007 0.000 0.205 224 L C 2.658 179.555 176.870 0.046 0.000 1.075 224 L CA 1.578 56.410 54.840 -0.013 0.000 0.747 224 L CB -0.535 41.475 42.059 -0.080 0.000 0.903 224 L HN 0.419 nan 8.230 nan 0.000 0.435 225 Q N -0.698 119.090 119.800 -0.020 0.000 2.124 225 Q HA -0.250 4.094 4.340 0.007 0.000 0.202 225 Q C 2.272 178.276 176.000 0.006 0.000 0.977 225 Q CA 1.468 57.267 55.803 -0.006 0.000 0.850 225 Q CB -0.111 28.607 28.738 -0.035 0.000 0.901 225 Q HN 0.393 nan 8.270 nan 0.000 0.429 226 R N -0.346 120.156 120.500 0.005 0.000 2.081 226 R HA -0.192 4.152 4.340 0.007 0.000 0.235 226 R C 2.209 178.525 176.300 0.025 0.000 1.131 226 R CA 1.701 57.805 56.100 0.007 0.000 0.960 226 R CB -0.197 30.105 30.300 0.004 0.000 0.856 226 R HN 0.373 nan 8.270 nan 0.000 0.436 227 H N 0.225 119.279 119.070 -0.026 0.000 2.319 227 H HA -0.125 4.435 4.556 0.006 0.000 0.299 227 H C 1.678 177.009 175.328 0.005 0.000 1.092 227 H CA 1.694 57.732 56.048 -0.015 0.000 1.302 227 H CB -0.175 29.575 29.762 -0.019 0.000 1.373 227 H HN 0.056 nan 8.280 nan 0.000 0.497 228 L N 0.486 121.678 121.223 -0.052 0.000 2.349 228 L HA -0.146 4.197 4.340 0.007 0.000 0.220 228 L C 2.350 179.164 176.870 -0.092 0.000 1.130 228 L CA 1.769 56.577 54.840 -0.053 0.000 0.791 228 L CB -1.193 40.911 42.059 0.075 0.000 0.918 228 L HN 0.420 nan 8.230 nan 0.000 0.444 229 T N -1.311 113.190 114.554 -0.090 0.000 2.857 229 T HA -0.088 4.266 4.350 0.007 0.000 0.266 229 T C 1.849 176.484 174.700 -0.108 0.000 1.048 229 T CA 0.951 63.006 62.100 -0.076 0.000 1.139 229 T CB 0.165 69.005 68.868 -0.047 0.000 0.874 229 T HN 0.224 nan 8.240 nan 0.000 0.455 230 K N 0.327 120.633 120.400 -0.156 0.000 2.356 230 K HA 0.173 4.497 4.320 0.007 0.000 0.195 230 K C 0.981 177.456 176.600 -0.208 0.000 1.037 230 K CA -0.023 56.172 56.287 -0.153 0.000 1.014 230 K CB -0.262 32.169 32.500 -0.115 0.000 0.815 230 K HN 0.254 nan 8.250 nan 0.000 0.507 231 C N 4.444 123.540 119.300 -0.339 0.000 2.610 231 C HA 0.045 4.509 4.460 0.007 0.000 0.382 231 C C 1.531 176.407 174.990 -0.190 0.000 1.287 231 C CA -0.853 57.979 59.018 -0.310 0.000 1.640 231 C CB -0.739 26.742 27.740 -0.433 0.000 2.335 231 C HN 0.475 nan 8.230 nan 0.000 0.577 232 D N 4.824 125.128 120.400 -0.161 0.000 2.091 232 D HA -0.156 4.488 4.640 0.007 0.000 0.199 232 D C 1.825 177.976 176.300 -0.248 0.000 0.980 232 D CA 0.788 54.688 54.000 -0.168 0.000 0.831 232 D CB -0.489 40.232 40.800 -0.130 0.000 0.987 232 D HN 0.534 nan 8.370 nan 0.000 0.460 233 L N 0.570 121.630 121.223 -0.271 0.000 2.229 233 L HA -0.323 4.021 4.340 0.007 0.000 0.250 233 L C 1.851 178.331 176.870 -0.649 0.000 1.110 233 L CA 2.914 57.488 54.840 -0.444 0.000 0.838 233 L CB -0.779 41.110 42.059 -0.282 0.000 0.962 233 L HN 0.219 nan 8.230 nan 0.000 0.437 234 R N -1.306 118.708 120.500 -0.810 0.000 3.922 234 R HA -0.220 4.124 4.340 0.007 0.000 0.447 234 R C -0.526 175.573 176.300 -0.335 0.000 1.035 234 R CA 1.183 56.613 56.100 -1.117 0.000 1.289 234 R CB -1.925 27.971 30.300 -0.674 0.000 1.906 234 R HN 0.923 nan 8.270 nan 0.000 0.540 235 H N -3.681 115.276 119.070 -0.187 0.000 2.948 235 H HA 0.575 5.135 4.556 0.007 0.000 0.315 235 H C -3.161 171.883 175.328 -0.473 0.000 1.360 235 H CA -2.094 53.772 56.048 -0.302 0.000 1.125 235 H CB 0.641 29.966 29.762 -0.728 0.000 1.844 235 H HN -0.261 nan 8.280 nan 0.000 0.529 236 P HA 0.148 nan 4.420 nan 0.000 0.272 236 P C -2.280 174.614 177.300 -0.676 0.000 1.223 236 P CA -1.021 61.607 63.100 -0.787 0.000 0.784 236 P CB 0.357 31.585 31.700 -0.786 0.000 0.923 237 P HA 0.077 nan 4.420 nan 0.000 0.327 237 P C 0.473 177.663 177.300 -0.183 0.000 1.342 237 P CA 0.415 63.300 63.100 -0.359 0.000 0.761 237 P CB -0.328 31.151 31.700 -0.368 0.000 1.675 238 G N -0.708 108.049 108.800 -0.072 0.000 2.692 238 G HA2 -0.195 3.769 3.960 0.007 0.000 0.248 238 G HA3 -0.195 3.769 3.960 0.007 0.000 0.248 238 G C -0.507 174.465 174.900 0.120 0.000 1.340 238 G CA -0.394 44.724 45.100 0.031 0.000 0.896 238 G HN 0.723 nan 8.290 nan 0.000 0.570 239 N N 0.910 119.688 118.700 0.129 0.000 2.430 239 N HA 0.317 5.060 4.740 0.007 0.000 0.292 239 N C -0.119 175.417 175.510 0.044 0.000 1.051 239 N CA -0.364 52.746 53.050 0.100 0.000 0.917 239 N CB 1.784 40.323 38.487 0.086 0.000 1.164 239 N HN 0.692 nan 8.380 nan 0.000 0.484 240 E N 2.605 122.715 120.200 -0.149 0.000 1.775 240 E HA 0.041 4.395 4.350 0.007 0.000 0.266 240 E C 1.183 177.697 176.600 -0.143 0.000 1.191 240 E CA -0.186 55.898 56.400 -0.526 0.000 1.048 240 E CB -0.315 28.952 29.700 -0.721 0.000 1.081 240 E HN 0.595 nan 8.360 nan 0.000 0.434 241 I N 1.681 122.285 120.570 0.056 0.000 3.564 241 I HA 0.147 4.321 4.170 0.007 0.000 0.294 241 I C -0.263 176.081 176.117 0.377 0.000 1.289 241 I CA 0.060 61.523 61.300 0.271 0.000 1.325 241 I CB 0.019 38.257 38.000 0.396 0.000 1.039 241 I HN 0.278 nan 8.210 nan 0.000 0.474 242 Y N 1.379 121.765 120.300 0.143 0.000 2.482 242 Y HA 0.615 5.168 4.550 0.006 0.000 0.334 242 Y C -1.171 174.796 175.900 0.111 0.000 1.091 242 Y CA -1.195 57.015 58.100 0.183 0.000 1.027 242 Y CB 1.228 39.901 38.460 0.355 0.000 1.306 242 Y HN 0.064 nan 8.280 nan 0.000 0.446 243 R N 4.926 125.131 120.500 -0.493 0.000 2.515 243 R HA 0.540 4.884 4.340 0.007 0.000 0.278 243 R C -2.231 173.769 176.300 -0.500 0.000 1.107 243 R CA -0.863 55.040 56.100 -0.328 0.000 0.945 243 R CB 1.469 31.683 30.300 -0.144 0.000 1.219 243 R HN 0.631 nan 8.270 nan 0.000 0.434 244 K N 3.057 123.288 120.400 -0.282 0.000 2.695 244 K HA 0.418 4.742 4.320 0.007 0.000 0.255 244 K C -0.109 176.512 176.600 0.034 0.000 1.016 244 K CA 0.602 56.809 56.287 -0.134 0.000 0.928 244 K CB 1.422 33.870 32.500 -0.086 0.000 1.235 244 K HN 0.830 nan 8.250 nan 0.000 0.467 245 G N 1.723 110.537 108.800 0.023 0.000 2.550 245 G HA2 -0.399 3.565 3.960 0.007 0.000 0.277 245 G HA3 -0.399 3.565 3.960 0.007 0.000 0.277 245 G C 0.742 175.690 174.900 0.080 0.000 1.190 245 G CA 0.550 45.685 45.100 0.058 0.000 0.971 245 G HN 0.970 nan 8.290 nan 0.000 0.559 246 T N -0.830 113.800 114.554 0.125 0.000 3.148 246 T HA 0.497 4.851 4.350 0.007 0.000 0.253 246 T C 1.083 175.903 174.700 0.200 0.000 1.134 246 T CA 1.013 63.216 62.100 0.171 0.000 1.051 246 T CB -0.148 68.831 68.868 0.185 0.000 0.959 246 T HN 0.611 nan 8.240 nan 0.000 0.525 247 I N 1.785 122.473 120.570 0.197 0.000 2.354 247 I HA 0.417 4.591 4.170 0.007 0.000 0.292 247 I C -0.229 176.033 176.117 0.242 0.000 0.989 247 I CA -0.608 60.826 61.300 0.223 0.000 1.188 247 I CB 1.823 39.995 38.000 0.287 0.000 1.342 247 I HN 0.091 nan 8.210 nan 0.000 0.457 248 S N 5.168 120.986 115.700 0.197 0.000 2.599 248 S HA 0.674 5.147 4.470 0.007 0.000 0.294 248 S C -0.935 173.665 174.600 -0.000 0.000 1.094 248 S CA -0.534 57.756 58.200 0.151 0.000 0.931 248 S CB 1.712 64.938 63.200 0.045 0.000 1.093 248 S HN 0.274 nan 8.310 nan 0.000 0.488 249 F N 1.269 121.179 119.950 -0.066 0.000 2.507 249 F HA 0.579 5.109 4.527 0.006 0.000 0.325 249 F C -0.895 174.770 175.800 -0.225 0.000 1.116 249 F CA -0.621 57.285 58.000 -0.157 0.000 0.930 249 F CB 1.246 39.925 39.000 -0.534 0.000 1.146 249 F HN 0.432 nan 8.300 nan 0.000 0.447 250 F N 1.642 121.654 119.950 0.103 0.000 2.444 250 F HA 0.307 4.838 4.527 0.006 0.000 0.342 250 F C 0.101 175.922 175.800 0.035 0.000 1.121 250 F CA -0.825 57.199 58.000 0.040 0.000 0.997 250 F CB 1.569 40.520 39.000 -0.080 0.000 1.130 250 F HN 0.381 nan 8.300 nan 0.000 0.454 251 E N 4.823 125.125 120.200 0.170 0.000 2.167 251 E HA 0.482 4.836 4.350 0.007 0.000 0.284 251 E C -1.188 175.393 176.600 -0.032 0.000 1.016 251 E CA -0.306 56.058 56.400 -0.059 0.000 0.817 251 E CB 0.704 30.466 29.700 0.103 0.000 1.080 251 E HN 0.577 nan 8.360 nan 0.000 0.397 252 I N 4.147 124.661 120.570 -0.093 0.000 2.410 252 I HA 0.135 4.309 4.170 0.007 0.000 0.286 252 I C -0.261 175.920 176.117 0.106 0.000 1.009 252 I CA -0.847 60.467 61.300 0.022 0.000 1.111 252 I CB 1.635 39.651 38.000 0.027 0.000 1.262 252 I HN 0.472 nan 8.210 nan 0.000 0.443 253 D N 5.113 125.573 120.400 0.101 0.000 2.358 253 D HA 0.066 4.710 4.640 0.007 0.000 0.258 253 D C 1.254 177.678 176.300 0.207 0.000 1.223 253 D CA 0.244 54.331 54.000 0.145 0.000 0.886 253 D CB 1.871 42.730 40.800 0.099 0.000 1.120 253 D HN 0.784 nan 8.370 nan 0.000 0.482 254 G N 4.048 113.056 108.800 0.347 0.000 2.535 254 G HA2 -0.235 3.729 3.960 0.007 0.000 0.218 254 G HA3 -0.235 3.729 3.960 0.007 0.000 0.218 254 G C 1.484 176.511 174.900 0.211 0.000 1.122 254 G CA 0.196 45.532 45.100 0.394 0.000 0.769 254 G HN 0.476 nan 8.290 nan 0.000 0.549 255 R N -0.111 120.482 120.500 0.155 0.000 2.128 255 R HA 0.152 4.495 4.340 0.007 0.000 0.211 255 R C 2.234 178.578 176.300 0.074 0.000 1.067 255 R CA 0.539 56.699 56.100 0.100 0.000 1.010 255 R CB -0.034 30.313 30.300 0.079 0.000 0.922 255 R HN 0.202 nan 8.270 nan 0.000 0.457 256 K N -0.268 120.175 120.400 0.071 0.000 2.243 256 K HA 0.058 4.382 4.320 0.007 0.000 0.201 256 K C 0.208 176.831 176.600 0.038 0.000 1.051 256 K CA 0.585 56.901 56.287 0.049 0.000 0.970 256 K CB 0.292 32.819 32.500 0.045 0.000 0.755 256 K HN 0.091 nan 8.250 nan 0.000 0.465 257 N N 1.119 119.846 118.700 0.045 0.000 2.813 257 N HA 0.108 4.852 4.740 0.007 0.000 0.282 257 N C -0.074 175.459 175.510 0.039 0.000 1.748 257 N CA -0.004 53.063 53.050 0.029 0.000 0.860 257 N CB 1.182 39.667 38.487 -0.003 0.000 1.204 257 N HN 0.040 nan 8.380 nan 0.000 0.490 258 K N 0.260 120.683 120.400 0.038 0.000 2.057 258 K HA -0.091 4.233 4.320 0.007 0.000 0.206 258 K C 2.024 178.628 176.600 0.006 0.000 1.050 258 K CA 1.403 57.708 56.287 0.031 0.000 0.935 258 K CB 0.190 32.715 32.500 0.043 0.000 0.715 258 K HN 0.274 nan 8.250 nan 0.000 0.439 259 S N 0.013 115.723 115.700 0.017 0.000 2.395 259 S HA -0.163 4.311 4.470 0.007 0.000 0.225 259 S C 2.053 176.638 174.600 -0.025 0.000 1.027 259 S CA 0.505 58.705 58.200 -0.000 0.000 0.965 259 S CB -0.640 62.562 63.200 0.003 0.000 0.812 259 S HN 0.368 nan 8.310 nan 0.000 0.482 260 Y N 2.809 123.040 120.300 -0.114 0.000 2.128 260 Y HA -0.141 4.413 4.550 0.006 0.000 0.284 260 Y C 2.597 178.336 175.900 -0.269 0.000 1.154 260 Y CA 1.895 59.898 58.100 -0.161 0.000 1.149 260 Y CB -0.687 37.678 38.460 -0.158 0.000 0.976 260 Y HN 0.310 nan 8.280 nan 0.000 0.505 261 S N 0.049 115.625 115.700 -0.206 0.000 2.382 261 S HA -0.238 4.236 4.470 0.007 0.000 0.228 261 S C 1.800 176.104 174.600 -0.494 0.000 1.027 261 S CA 1.532 59.370 58.200 -0.603 0.000 0.991 261 S CB -0.326 62.501 63.200 -0.622 0.000 0.823 261 S HN 0.579 nan 8.310 nan 0.000 0.469 262 Q N 0.903 120.557 119.800 -0.242 0.000 2.119 262 Q HA -0.028 4.316 4.340 0.007 0.000 0.201 262 Q C 1.759 177.666 176.000 -0.154 0.000 0.972 262 Q CA 0.985 56.712 55.803 -0.126 0.000 0.847 262 Q CB -0.130 28.594 28.738 -0.024 0.000 0.903 262 Q HN 0.423 nan 8.270 nan 0.000 0.433 263 N N 0.540 119.116 118.700 -0.207 0.000 2.171 263 N HA -0.127 4.617 4.740 0.007 0.000 0.184 263 N C 1.655 176.982 175.510 -0.305 0.000 1.021 263 N CA 0.658 53.599 53.050 -0.183 0.000 0.854 263 N CB -0.256 38.118 38.487 -0.187 0.000 0.994 263 N HN 0.125 nan 8.380 nan 0.000 0.426 264 L N 0.986 121.894 121.223 -0.525 0.000 2.042 264 L HA -0.126 4.218 4.340 0.007 0.000 0.210 264 L C 2.064 178.700 176.870 -0.390 0.000 1.076 264 L CA 1.560 56.062 54.840 -0.564 0.000 0.749 264 L CB -0.763 40.799 42.059 -0.827 0.000 0.893 264 L HN 0.144 nan 8.230 nan 0.000 0.432 265 C N -1.027 118.080 119.300 -0.321 0.000 2.435 265 C HA -0.076 4.388 4.460 0.007 0.000 0.279 265 C C 2.724 177.610 174.990 -0.174 0.000 1.321 265 C CA 0.476 59.401 59.018 -0.156 0.000 1.752 265 C CB -0.997 26.712 27.740 -0.051 0.000 1.959 265 C HN 0.556 nan 8.230 nan 0.000 0.500 266 L N 0.102 121.158 121.223 -0.278 0.000 2.056 266 L HA -0.138 4.206 4.340 0.007 0.000 0.207 266 L C 2.553 179.198 176.870 -0.375 0.000 1.078 266 L CA 1.036 55.555 54.840 -0.536 0.000 0.749 266 L CB -0.650 40.852 42.059 -0.929 0.000 0.901 266 L HN 0.303 nan 8.230 nan 0.000 0.433 267 L N 0.158 121.292 121.223 -0.148 0.000 2.046 267 L HA -0.138 4.206 4.340 0.007 0.000 0.208 267 L C 2.589 179.466 176.870 0.011 0.000 1.077 267 L CA 2.032 56.876 54.840 0.006 0.000 0.747 267 L CB -0.722 41.351 42.059 0.024 0.000 0.896 267 L HN 0.138 nan 8.230 nan 0.000 0.432 268 A N -0.466 122.360 122.820 0.010 0.000 1.902 268 A HA -0.247 4.077 4.320 0.007 0.000 0.217 268 A C 2.326 179.940 177.584 0.050 0.000 1.181 268 A CA 1.806 53.928 52.037 0.141 0.000 0.623 268 A CB -0.659 18.477 19.000 0.226 0.000 0.818 268 A HN 0.431 nan 8.150 nan 0.000 0.443 269 K N 0.029 120.383 120.400 -0.076 0.000 2.281 269 K HA -0.136 4.188 4.320 0.007 0.000 0.203 269 K C 1.520 178.028 176.600 -0.153 0.000 1.046 269 K CA 1.740 57.949 56.287 -0.130 0.000 0.938 269 K CB -1.144 31.218 32.500 -0.231 0.000 0.737 269 K HN 0.511 nan 8.250 nan 0.000 0.458 270 C N -0.163 118.960 119.300 -0.296 0.000 2.419 270 C HA -0.020 4.444 4.460 0.007 0.000 0.283 270 C C 1.287 175.812 174.990 -0.775 0.000 1.373 270 C CA 0.448 59.111 59.018 -0.592 0.000 1.781 270 C CB -1.210 25.961 27.740 -0.948 0.000 1.886 270 C HN 0.392 nan 8.230 nan 0.000 0.520 271 F N -0.783 119.151 119.950 -0.028 0.000 2.729 271 F HA 0.445 4.977 4.527 0.007 0.000 0.315 271 F C 0.262 176.181 175.800 0.199 0.000 1.102 271 F CA -0.130 57.808 58.000 -0.102 0.000 1.204 271 F CB -0.127 38.532 39.000 -0.570 0.000 1.052 271 F HN -0.062 nan 8.300 nan 0.000 0.551 272 L N -0.092 121.249 121.223 0.196 0.000 2.365 272 L HA 0.369 4.713 4.340 0.007 0.000 0.273 272 L C 0.896 177.484 176.870 -0.470 0.000 1.000 272 L CA -0.575 54.235 54.840 -0.050 0.000 0.819 272 L CB 1.807 43.809 42.059 -0.095 0.000 1.284 272 L HN -0.192 nan 8.230 nan 0.000 0.418 273 D N 0.625 120.615 120.400 -0.685 0.000 2.104 273 D HA -0.149 4.495 4.640 0.007 0.000 0.194 273 D C 0.523 176.682 176.300 -0.235 0.000 0.994 273 D CA 1.662 55.194 54.000 -0.780 0.000 0.830 273 D CB 0.358 40.979 40.800 -0.298 0.000 0.959 273 D HN 0.617 nan 8.370 nan 0.000 0.452 277 L N 2.679 123.897 121.223 -0.007 0.000 3.898 277 L HA -0.215 4.129 4.340 0.007 0.000 0.407 277 L C 1.126 177.763 176.870 -0.388 0.000 1.207 277 L CA 1.618 56.251 54.840 -0.344 0.000 0.931 277 L CB -1.795 40.213 42.059 -0.086 0.000 2.014 277 L HN 0.962 nan 8.230 nan 0.000 0.858 278 Y N -1.482 118.712 120.300 -0.178 0.000 2.241 278 Y HA -0.244 4.309 4.550 0.006 0.000 0.286 278 Y C 2.009 177.871 175.900 -0.064 0.000 1.166 278 Y CA 1.864 59.910 58.100 -0.091 0.000 1.203 278 Y CB -1.250 37.191 38.460 -0.031 0.000 0.977 278 Y HN 0.583 nan 8.280 nan 0.000 0.529 279 Y N -0.525 119.360 120.300 -0.692 0.000 2.519 279 Y HA 0.212 4.766 4.550 0.007 0.000 0.287 279 Y C 0.030 175.846 175.900 -0.141 0.000 1.128 279 Y CA -0.267 57.553 58.100 -0.468 0.000 1.282 279 Y CB -0.199 37.858 38.460 -0.670 0.000 1.027 279 Y HN 0.091 nan 8.280 nan 0.000 0.551 280 D N 1.210 121.379 120.400 -0.385 0.000 2.460 280 D HA 0.131 4.774 4.640 0.007 0.000 0.232 280 D C 0.792 177.165 176.300 0.122 0.000 1.079 280 D CA 0.022 53.976 54.000 -0.076 0.000 0.864 280 D CB 1.245 41.967 40.800 -0.129 0.000 1.048 280 D HN 0.305 nan 8.370 nan 0.000 0.523 281 T N -0.020 114.653 114.554 0.197 0.000 3.100 281 T HA -0.019 4.335 4.350 0.007 0.000 0.253 281 T C 1.104 176.043 174.700 0.399 0.000 1.118 281 T CA 0.088 62.432 62.100 0.408 0.000 1.058 281 T CB 0.122 69.153 68.868 0.273 0.000 0.953 281 T HN 0.054 nan 8.240 nan 0.000 0.515 282 D N 3.053 123.571 120.400 0.196 0.000 2.133 282 D HA -0.069 4.574 4.640 0.007 0.000 0.192 282 D C -0.798 175.517 176.300 0.025 0.000 1.001 282 D CA 1.188 55.251 54.000 0.106 0.000 0.844 282 D CB -1.394 39.436 40.800 0.051 0.000 0.944 282 D HN 0.406 nan 8.370 nan 0.000 0.447 283 P HA 0.010 nan 4.420 nan 0.000 0.239 283 P C -0.351 176.619 177.300 -0.549 0.000 1.184 283 P CA 0.576 63.410 63.100 -0.443 0.000 0.760 283 P CB -0.004 31.236 31.700 -0.766 0.000 0.884 284 F N -1.226 118.739 119.950 0.025 0.000 2.546 284 F HA 0.406 4.937 4.527 0.007 0.000 0.320 284 F C 0.399 176.135 175.800 -0.107 0.000 1.076 284 F CA -1.272 56.655 58.000 -0.123 0.000 0.928 284 F CB 1.075 39.837 39.000 -0.396 0.000 1.189 284 F HN -0.409 nan 8.300 nan 0.000 0.465 285 L N 1.979 123.225 121.223 0.038 0.000 2.344 285 L HA 0.577 4.921 4.340 0.007 0.000 0.272 285 L C -1.170 175.506 176.870 -0.324 0.000 1.035 285 L CA -0.580 54.245 54.840 -0.024 0.000 0.807 285 L CB 1.126 43.217 42.059 0.054 0.000 1.237 285 L HN 0.433 nan 8.230 nan 0.000 0.442 286 F N 0.493 120.350 119.950 -0.154 0.000 2.529 286 F HA 0.443 4.974 4.527 0.006 0.000 0.320 286 F C -0.847 174.717 175.800 -0.393 0.000 1.118 286 F CA -0.479 57.464 58.000 -0.094 0.000 0.915 286 F CB 1.457 40.449 39.000 -0.013 0.000 1.161 286 F HN 0.155 nan 8.300 nan 0.000 0.445 287 Y N 2.658 122.930 120.300 -0.047 0.000 2.388 287 Y HA 0.560 5.114 4.550 0.006 0.000 0.328 287 Y C -0.521 175.343 175.900 -0.061 0.000 0.963 287 Y CA -1.055 56.928 58.100 -0.196 0.000 1.240 287 Y CB 1.512 39.536 38.460 -0.727 0.000 1.118 287 Y HN 0.218 nan 8.280 nan 0.000 0.484 288 V N 5.525 125.535 119.914 0.159 0.000 2.370 288 V HA 0.336 4.460 4.120 0.007 0.000 0.279 288 V C -0.038 176.028 176.094 -0.047 0.000 1.029 288 V CA -0.730 61.644 62.300 0.122 0.000 0.870 288 V CB 1.462 33.366 31.823 0.136 0.000 0.984 288 V HN 0.789 nan 8.190 nan 0.000 0.451 289 M N 5.758 125.205 119.600 -0.255 0.000 2.238 289 M HA 0.600 5.084 4.480 0.007 0.000 0.350 289 M C -0.075 176.064 176.300 -0.269 0.000 1.138 289 M CA -0.127 54.806 55.300 -0.612 0.000 1.040 289 M CB 1.622 33.668 32.600 -0.923 0.000 1.639 289 M HN 0.838 nan 8.290 nan 0.000 0.451 290 T N 0.804 115.284 114.554 -0.123 0.000 2.924 290 T HA 0.579 4.933 4.350 0.007 0.000 0.291 290 T C -0.778 173.950 174.700 0.047 0.000 1.045 290 T CA -0.935 61.188 62.100 0.037 0.000 1.015 290 T CB 1.923 70.986 68.868 0.325 0.000 1.103 290 T HN 0.628 nan 8.240 nan 0.000 0.496 291 E N 1.141 121.368 120.200 0.045 0.000 2.171 291 E HA 0.298 4.652 4.350 0.007 0.000 0.271 291 E C -1.705 175.012 176.600 0.195 0.000 0.916 291 E CA -0.537 55.926 56.400 0.106 0.000 0.774 291 E CB 2.060 31.772 29.700 0.019 0.000 1.128 291 E HN 0.756 nan 8.360 nan 0.000 0.403 292 Y N 3.339 123.662 120.300 0.037 0.000 2.330 292 Y HA 0.269 4.822 4.550 0.005 0.000 0.336 292 Y C -0.444 175.436 175.900 -0.033 0.000 1.036 292 Y CA -0.335 57.680 58.100 -0.143 0.000 1.125 292 Y CB 0.711 38.947 38.460 -0.373 0.000 1.194 292 Y HN 0.502 nan 8.280 nan 0.000 0.469 293 D N 1.646 121.589 120.400 -0.762 0.000 2.781 293 D HA 0.118 4.762 4.640 0.007 0.000 0.295 293 D C 0.666 176.479 176.300 -0.812 0.000 1.143 293 D CA -0.274 53.396 54.000 -0.551 0.000 1.076 293 D CB 0.155 40.881 40.800 -0.123 0.000 1.444 293 D HN 0.570 nan 8.370 nan 0.000 0.567 294 C N -1.493 117.610 119.300 -0.329 0.000 2.430 294 C HA 0.146 4.610 4.460 0.007 0.000 0.288 294 C C 1.510 176.409 174.990 -0.152 0.000 1.448 294 C CA 0.052 58.950 59.018 -0.201 0.000 1.784 294 C CB -1.193 26.508 27.740 -0.065 0.000 1.776 294 C HN 0.456 nan 8.230 nan 0.000 0.547 295 K N 1.091 121.424 120.400 -0.111 0.000 2.367 295 K HA 0.446 4.770 4.320 0.007 0.000 0.194 295 K C 1.067 177.652 176.600 -0.025 0.000 1.027 295 K CA 0.697 57.001 56.287 0.027 0.000 1.075 295 K CB 0.410 33.016 32.500 0.177 0.000 0.845 295 K HN 0.717 nan 8.250 nan 0.000 0.529 296 G N 0.786 109.387 108.800 -0.332 0.000 2.315 296 G HA2 -0.052 3.912 3.960 0.007 0.000 0.296 296 G HA3 -0.052 3.912 3.960 0.007 0.000 0.296 296 G C -1.661 172.876 174.900 -0.604 0.000 1.289 296 G CA -1.151 43.747 45.100 -0.337 0.000 0.996 296 G HN 0.038 nan 8.290 nan 0.000 0.487 297 F N 2.309 122.180 119.950 -0.132 0.000 2.371 297 F HA 0.448 4.980 4.527 0.007 0.000 0.363 297 F C 0.767 176.479 175.800 -0.146 0.000 1.122 297 F CA -0.522 57.475 58.000 -0.004 0.000 1.129 297 F CB 1.093 40.218 39.000 0.209 0.000 1.173 297 F HN 0.224 nan 8.300 nan 0.000 0.489 298 H N 4.759 123.967 119.070 0.230 0.000 2.552 298 H HA 0.246 4.806 4.556 0.006 0.000 0.311 298 H C 0.202 175.529 175.328 -0.002 0.000 1.071 298 H CA -0.683 55.428 56.048 0.104 0.000 1.307 298 H CB 2.053 31.852 29.762 0.061 0.000 1.416 298 H HN 0.627 nan 8.280 nan 0.000 0.464 299 I N 4.000 124.624 120.570 0.089 0.000 2.742 299 I HA -0.166 4.008 4.170 0.007 0.000 0.287 299 I C 0.350 176.364 176.117 -0.171 0.000 1.186 299 I CA 0.207 61.500 61.300 -0.011 0.000 1.417 299 I CB 0.364 38.383 38.000 0.031 0.000 1.377 299 I HN 0.338 nan 8.210 nan 0.000 0.556 300 V N 7.016 126.714 119.914 -0.361 0.000 2.788 300 V HA 0.419 4.543 4.120 0.007 0.000 0.241 300 V C 0.921 176.829 176.094 -0.311 0.000 1.083 300 V CA 0.987 62.858 62.300 -0.714 0.000 1.103 300 V CB 0.254 31.438 31.823 -1.066 0.000 0.800 300 V HN 0.964 nan 8.190 nan 0.000 0.476 301 G N -1.188 107.513 108.800 -0.166 0.000 2.489 301 G HA2 0.558 4.522 3.960 0.007 0.000 0.305 301 G HA3 0.558 4.522 3.960 0.007 0.000 0.305 301 G C -1.911 173.071 174.900 0.137 0.000 1.311 301 G CA 0.036 45.140 45.100 0.007 0.000 0.813 301 G HN 0.350 nan 8.290 nan 0.000 0.480 302 Y N -1.587 118.727 120.300 0.023 0.000 2.713 302 Y HA 0.779 5.333 4.550 0.006 0.000 0.335 302 Y C -1.781 174.234 175.900 0.192 0.000 1.222 302 Y CA -2.060 56.077 58.100 0.061 0.000 1.061 302 Y CB 1.301 39.805 38.460 0.073 0.000 1.314 302 Y HN 1.234 nan 8.280 nan 0.000 0.453 303 F N 0.523 120.458 119.950 -0.023 0.000 2.576 303 F HA 0.898 5.429 4.527 0.006 0.000 0.313 303 F C -0.782 175.132 175.800 0.189 0.000 1.078 303 F CA -0.908 56.982 58.000 -0.184 0.000 0.921 303 F CB 1.706 40.661 39.000 -0.074 0.000 1.232 303 F HN 0.695 nan 8.300 nan 0.000 0.459 304 S N 1.631 117.463 115.700 0.219 0.000 2.713 304 S HA 0.731 5.205 4.470 0.007 0.000 0.283 304 S C -1.016 173.729 174.600 0.242 0.000 1.161 304 S CA -0.907 57.321 58.200 0.047 0.000 0.999 304 S CB 1.896 64.872 63.200 -0.374 0.000 1.039 304 S HN 0.952 nan 8.310 nan 0.000 0.548 305 K N 0.286 120.811 120.400 0.208 0.000 2.565 305 K HA 0.218 4.542 4.320 0.007 0.000 0.251 305 K C -1.323 175.463 176.600 0.310 0.000 0.956 305 K CA -0.247 56.224 56.287 0.307 0.000 0.809 305 K CB 1.608 34.344 32.500 0.393 0.000 1.267 305 K HN 0.802 nan 8.250 nan 0.000 0.438 306 E N 2.931 123.304 120.200 0.288 0.000 2.452 306 E HA -0.062 4.292 4.350 0.007 0.000 0.261 306 E C 0.301 176.938 176.600 0.060 0.000 0.987 306 E CA 0.343 56.788 56.400 0.075 0.000 0.926 306 E CB 0.866 30.593 29.700 0.045 0.000 0.934 306 E HN 0.425 nan 8.360 nan 0.000 0.452 307 K N 1.958 122.348 120.400 -0.015 0.000 2.097 307 K HA -0.127 4.197 4.320 0.007 0.000 0.206 307 K C 0.042 176.655 176.600 0.023 0.000 1.049 307 K CA 1.174 57.478 56.287 0.030 0.000 0.933 307 K CB 0.120 32.621 32.500 0.002 0.000 0.717 307 K HN 0.468 nan 8.250 nan 0.000 0.442 308 E N 0.255 120.444 120.200 -0.018 0.000 2.244 308 E HA 0.208 4.561 4.350 0.007 0.000 0.260 308 E C -1.511 175.080 176.600 -0.015 0.000 0.884 308 E CA -0.352 56.041 56.400 -0.012 0.000 0.777 308 E CB 2.163 31.848 29.700 -0.026 0.000 1.197 308 E HN -0.151 nan 8.360 nan 0.000 0.416 309 S N 1.453 117.151 115.700 -0.004 0.000 2.659 309 S HA 0.157 4.631 4.470 0.007 0.000 0.312 309 S C 0.921 175.476 174.600 -0.075 0.000 1.114 309 S CA -0.535 57.649 58.200 -0.026 0.000 1.063 309 S CB 0.898 64.104 63.200 0.010 0.000 0.996 309 S HN 0.601 nan 8.310 nan 0.000 0.478 310 T N 1.539 116.037 114.554 -0.093 0.000 3.072 310 T HA 0.091 4.445 4.350 0.007 0.000 0.266 310 T C 0.856 175.448 174.700 -0.180 0.000 1.127 310 T CA 0.857 62.894 62.100 -0.105 0.000 1.107 310 T CB -0.138 68.683 68.868 -0.078 0.000 0.910 310 T HN 0.489 nan 8.240 nan 0.000 0.513 311 E N 0.589 120.589 120.200 -0.333 0.000 2.501 311 E HA 0.180 4.533 4.350 0.007 0.000 0.201 311 E C -0.095 176.192 176.600 -0.523 0.000 1.016 311 E CA -0.161 55.902 56.400 -0.561 0.000 0.920 311 E CB -0.137 28.906 29.700 -1.095 0.000 1.023 311 E HN 0.274 nan 8.360 nan 0.000 0.474 312 D N -0.032 120.207 120.400 -0.269 0.000 2.751 312 D HA -0.252 4.392 4.640 0.007 0.000 0.233 312 D C -1.034 175.267 176.300 0.003 0.000 1.149 312 D CA 0.627 54.566 54.000 -0.103 0.000 0.682 312 D CB -1.482 39.283 40.800 -0.057 0.000 1.068 312 D HN 0.244 nan 8.370 nan 0.000 0.429 313 Y N 1.010 121.317 120.300 0.013 0.000 2.531 313 Y HA 0.130 4.683 4.550 0.006 0.000 0.347 313 Y C 1.863 177.763 175.900 -0.001 0.000 1.024 313 Y CA -0.994 57.109 58.100 0.005 0.000 1.306 313 Y CB 0.189 38.666 38.460 0.028 0.000 1.149 313 Y HN 0.047 nan 8.280 nan 0.000 0.527 314 N N 1.036 119.800 118.700 0.107 0.000 2.336 314 N HA 0.032 4.776 4.740 0.007 0.000 0.189 314 N C -0.643 174.834 175.510 -0.055 0.000 1.113 314 N CA 0.381 53.422 53.050 -0.015 0.000 0.858 314 N CB 0.461 38.855 38.487 -0.154 0.000 0.970 314 N HN 0.240 nan 8.380 nan 0.000 0.471 315 V N 0.004 119.906 119.914 -0.020 0.000 2.733 315 V HA 0.633 4.757 4.120 0.007 0.000 0.306 315 V C 0.251 176.353 176.094 0.015 0.000 1.084 315 V CA -0.482 61.816 62.300 -0.004 0.000 0.905 315 V CB 1.516 33.271 31.823 -0.113 0.000 1.010 315 V HN 0.235 nan 8.190 nan 0.000 0.424 316 A N 2.776 125.639 122.820 0.071 0.000 1.919 316 A HA 0.312 4.636 4.320 0.007 0.000 0.211 316 A C 0.737 178.294 177.584 -0.045 0.000 1.310 316 A CA 0.628 52.681 52.037 0.025 0.000 0.651 316 A CB 0.053 19.131 19.000 0.129 0.000 0.996 316 A HN 0.707 nan 8.150 nan 0.000 0.479 317 C N -0.639 118.633 119.300 -0.046 0.000 2.561 317 C HA 0.784 5.248 4.460 0.007 0.000 0.319 317 C C -0.317 174.584 174.990 -0.149 0.000 1.198 317 C CA -0.693 58.273 59.018 -0.087 0.000 1.665 317 C CB 0.808 28.507 27.740 -0.068 0.000 2.258 317 C HN 0.577 nan 8.230 nan 0.000 0.493 318 I N 2.823 123.294 120.570 -0.164 0.000 2.647 318 I HA 0.799 4.973 4.170 0.007 0.000 0.295 318 I C -1.774 174.208 176.117 -0.225 0.000 1.078 318 I CA -0.666 60.507 61.300 -0.212 0.000 1.048 318 I CB 1.625 39.585 38.000 -0.066 0.000 1.239 318 I HN 0.682 nan 8.210 nan 0.000 0.421 319 L N 6.182 127.228 121.223 -0.294 0.000 2.493 319 L HA 0.557 4.901 4.340 0.007 0.000 0.265 319 L C -1.347 175.478 176.870 -0.075 0.000 0.954 319 L CA 0.165 54.921 54.840 -0.140 0.000 0.844 319 L CB 2.398 44.433 42.059 -0.040 0.000 1.302 319 L HN 0.555 nan 8.230 nan 0.000 0.405 320 T N 5.466 119.982 114.554 -0.063 0.000 2.771 320 T HA 0.541 4.895 4.350 0.007 0.000 0.281 320 T C 0.006 174.621 174.700 -0.143 0.000 0.982 320 T CA -0.387 61.686 62.100 -0.046 0.000 0.978 320 T CB 0.796 69.680 68.868 0.026 0.000 0.930 320 T HN 0.498 nan 8.240 nan 0.000 0.447 321 L N 5.403 126.553 121.223 -0.121 0.000 2.525 321 L HA 0.108 4.452 4.340 0.007 0.000 0.278 321 L C -1.191 175.493 176.870 -0.310 0.000 1.218 321 L CA -1.459 53.212 54.840 -0.281 0.000 0.878 321 L CB 0.348 42.352 42.059 -0.091 0.000 1.127 321 L HN 0.435 nan 8.230 nan 0.000 0.492 322 P HA -0.172 nan 4.420 nan 0.000 0.218 322 P C -1.332 175.789 177.300 -0.300 0.000 1.154 322 P CA 1.433 64.332 63.100 -0.334 0.000 0.872 322 P CB -0.663 30.842 31.700 -0.325 0.000 0.790 323 P HA -0.128 nan 4.420 nan 0.000 0.223 323 P C 0.517 177.399 177.300 -0.695 0.000 1.144 323 P CA 1.391 64.058 63.100 -0.722 0.000 0.783 323 P CB -0.485 30.368 31.700 -1.412 0.000 0.771 324 Y N -1.694 118.500 120.300 -0.175 0.000 2.481 324 Y HA 0.255 4.808 4.550 0.006 0.000 0.247 324 Y C 1.250 177.196 175.900 0.076 0.000 1.151 324 Y CA -0.470 57.597 58.100 -0.055 0.000 1.238 324 Y CB -0.471 37.853 38.460 -0.226 0.000 1.179 324 Y HN -0.043 nan 8.280 nan 0.000 0.524 325 Q N 0.975 120.834 119.800 0.099 0.000 2.417 325 Q HA 0.195 4.539 4.340 0.007 0.000 0.241 325 Q C 0.203 176.263 176.000 0.101 0.000 1.008 325 Q CA -0.332 55.533 55.803 0.102 0.000 0.901 325 Q CB 0.431 29.205 28.738 0.059 0.000 1.259 325 Q HN 0.150 nan 8.270 nan 0.000 0.489 326 R N 0.564 121.115 120.500 0.086 0.000 3.656 326 R HA -0.208 4.136 4.340 0.007 0.000 0.297 326 R C -0.104 176.225 176.300 0.050 0.000 1.166 326 R CA 0.876 57.010 56.100 0.055 0.000 0.799 326 R CB -1.899 28.425 30.300 0.040 0.000 1.285 326 R HN 0.736 nan 8.270 nan 0.000 0.477 327 R N -0.905 119.633 120.500 0.062 0.000 2.541 327 R HA 0.231 4.575 4.340 0.007 0.000 0.332 327 R C 1.188 177.394 176.300 -0.157 0.000 0.951 327 R CA 0.589 56.685 56.100 -0.007 0.000 1.136 327 R CB 1.074 31.429 30.300 0.091 0.000 1.449 327 R HN 0.431 nan 8.270 nan 0.000 0.531 328 G N 0.049 108.792 108.800 -0.094 0.000 2.176 328 G HA2 -0.334 3.630 3.960 0.007 0.000 0.232 328 G HA3 -0.334 3.630 3.960 0.007 0.000 0.232 328 G C 0.409 175.238 174.900 -0.119 0.000 0.986 328 G CA 0.030 45.055 45.100 -0.125 0.000 0.643 328 G HN 0.253 nan 8.290 nan 0.000 0.522 329 Y N 0.936 121.254 120.300 0.028 0.000 2.200 329 Y HA 0.127 4.682 4.550 0.007 0.000 0.290 329 Y C 2.959 178.859 175.900 -0.000 0.000 1.137 329 Y CA 2.108 60.219 58.100 0.019 0.000 1.163 329 Y CB -0.691 37.773 38.460 0.007 0.000 0.988 329 Y HN 0.276 nan 8.280 nan 0.000 0.518 330 G N -0.012 108.861 108.800 0.122 0.000 2.446 330 G HA2 -0.267 3.697 3.960 0.007 0.000 0.217 330 G HA3 -0.267 3.697 3.960 0.007 0.000 0.217 330 G C 1.729 176.574 174.900 -0.091 0.000 1.168 330 G CA 1.007 46.109 45.100 0.003 0.000 0.771 330 G HN 0.291 nan 8.290 nan 0.000 0.551 331 K N -0.547 119.805 120.400 -0.080 0.000 2.103 331 K HA -0.026 4.298 4.320 0.007 0.000 0.207 331 K C 2.407 178.960 176.600 -0.078 0.000 1.048 331 K CA 0.849 57.072 56.287 -0.106 0.000 0.930 331 K CB -0.260 32.241 32.500 0.002 0.000 0.716 331 K HN 0.259 nan 8.250 nan 0.000 0.444 332 L N 1.353 122.591 121.223 0.025 0.000 2.046 332 L HA -0.154 4.190 4.340 0.007 0.000 0.208 332 L C 1.918 178.885 176.870 0.161 0.000 1.077 332 L CA 1.437 56.345 54.840 0.114 0.000 0.747 332 L CB -0.270 41.908 42.059 0.199 0.000 0.896 332 L HN 0.116 nan 8.230 nan 0.000 0.432 333 L N -1.203 120.118 121.223 0.163 0.000 2.017 333 L HA -0.246 4.098 4.340 0.007 0.000 0.208 333 L C 2.436 179.245 176.870 -0.102 0.000 1.073 333 L CA 1.509 56.499 54.840 0.250 0.000 0.745 333 L CB -0.460 41.736 42.059 0.228 0.000 0.894 333 L HN 0.239 nan 8.230 nan 0.000 0.432 334 I N -0.368 119.982 120.570 -0.367 0.000 2.163 334 I HA -0.321 3.853 4.170 0.007 0.000 0.243 334 I C 2.643 178.379 176.117 -0.634 0.000 1.085 334 I CA 1.492 62.379 61.300 -0.688 0.000 1.347 334 I CB -0.316 37.068 38.000 -1.026 0.000 1.044 334 I HN 0.336 nan 8.210 nan 0.000 0.408 335 E N 0.991 120.860 120.200 -0.553 0.000 2.038 335 E HA -0.302 4.052 4.350 0.007 0.000 0.195 335 E C 2.256 178.766 176.600 -0.151 0.000 1.000 335 E CA 1.659 57.903 56.400 -0.261 0.000 0.803 335 E CB -0.239 29.468 29.700 0.012 0.000 0.750 335 E HN 0.392 nan 8.360 nan 0.000 0.448 336 F N 1.594 121.343 119.950 -0.336 0.000 2.120 336 F HA -0.276 4.255 4.527 0.006 0.000 0.300 336 F C 2.668 178.187 175.800 -0.469 0.000 1.095 336 F CA 2.063 59.778 58.000 -0.475 0.000 1.249 336 F CB -0.413 38.143 39.000 -0.741 0.000 0.995 336 F HN 0.162 nan 8.300 nan 0.000 0.480 337 S N -1.010 114.389 115.700 -0.503 0.000 2.400 337 S HA -0.294 4.180 4.470 0.007 0.000 0.232 337 S C 1.879 176.116 174.600 -0.606 0.000 1.025 337 S CA 1.558 59.255 58.200 -0.839 0.000 0.993 337 S CB -1.339 61.078 63.200 -1.305 0.000 0.808 337 S HN 0.570 nan 8.310 nan 0.000 0.478 338 Y N 1.718 121.822 120.300 -0.327 0.000 2.365 338 Y HA 0.141 4.695 4.550 0.006 0.000 0.293 338 Y C 2.799 178.584 175.900 -0.192 0.000 1.119 338 Y CA 0.842 58.844 58.100 -0.163 0.000 1.203 338 Y CB -0.053 38.404 38.460 -0.005 0.000 1.026 338 Y HN 0.187 nan 8.280 nan 0.000 0.549 339 E N 0.516 120.611 120.200 -0.175 0.000 2.118 339 E HA -0.189 4.165 4.350 0.007 0.000 0.195 339 E C 2.155 178.545 176.600 -0.350 0.000 0.992 339 E CA 1.064 57.291 56.400 -0.288 0.000 0.804 339 E CB -0.424 28.985 29.700 -0.485 0.000 0.741 339 E HN 0.526 nan 8.360 nan 0.000 0.458 340 L N 0.571 121.471 121.223 -0.538 0.000 2.027 340 L HA -0.141 4.203 4.340 0.007 0.000 0.206 340 L C 2.505 179.293 176.870 -0.137 0.000 1.074 340 L CA 1.077 55.588 54.840 -0.550 0.000 0.745 340 L CB -0.499 41.031 42.059 -0.881 0.000 0.898 340 L HN 0.010 nan 8.230 nan 0.000 0.433 341 S N -0.061 115.568 115.700 -0.118 0.000 2.368 341 S HA -0.186 4.288 4.470 0.007 0.000 0.225 341 S C 1.939 176.570 174.600 0.051 0.000 1.030 341 S CA 1.290 59.492 58.200 0.004 0.000 0.999 341 S CB -0.160 63.054 63.200 0.024 0.000 0.844 341 S HN 0.340 nan 8.310 nan 0.000 0.459 342 K N 0.677 121.099 120.400 0.037 0.000 2.032 342 K HA -0.087 4.237 4.320 0.007 0.000 0.209 342 K C 2.050 178.681 176.600 0.052 0.000 1.048 342 K CA 1.421 57.733 56.287 0.041 0.000 0.927 342 K CB -0.460 32.051 32.500 0.020 0.000 0.712 342 K HN 0.161 nan 8.250 nan 0.000 0.441 343 V N 1.851 121.812 119.914 0.078 0.000 2.407 343 V HA -0.210 3.914 4.120 0.007 0.000 0.248 343 V C 1.698 177.854 176.094 0.103 0.000 1.055 343 V CA 1.725 64.094 62.300 0.115 0.000 1.049 343 V CB -0.421 31.546 31.823 0.241 0.000 0.662 343 V HN 0.341 nan 8.190 nan 0.000 0.455 344 E N 0.204 120.493 120.200 0.149 0.000 2.472 344 E HA 0.027 4.381 4.350 0.007 0.000 0.200 344 E C 1.618 178.254 176.600 0.060 0.000 1.046 344 E CA 0.530 56.993 56.400 0.105 0.000 0.871 344 E CB -0.286 29.500 29.700 0.144 0.000 0.806 344 E HN 0.673 nan 8.360 nan 0.000 0.533 345 G N 2.161 110.993 108.800 0.053 0.000 2.283 345 G HA2 -0.306 3.658 3.960 0.007 0.000 0.280 345 G HA3 -0.306 3.658 3.960 0.007 0.000 0.280 345 G C -0.079 174.844 174.900 0.038 0.000 1.029 345 G CA 0.669 45.792 45.100 0.038 0.000 0.840 345 G HN 0.124 nan 8.290 nan 0.000 0.505 346 K N -0.199 120.230 120.400 0.049 0.000 2.350 346 K HA 0.674 4.998 4.320 0.007 0.000 0.241 346 K C 0.360 176.997 176.600 0.062 0.000 0.994 346 K CA -0.255 56.060 56.287 0.047 0.000 0.839 346 K CB 1.559 34.087 32.500 0.047 0.000 1.244 346 K HN 0.329 nan 8.250 nan 0.000 0.443 347 T N -1.799 112.791 114.554 0.059 0.000 2.922 347 T HA 0.658 5.012 4.350 0.007 0.000 0.285 347 T C 0.393 175.148 174.700 0.092 0.000 1.005 347 T CA -0.715 61.438 62.100 0.089 0.000 1.061 347 T CB 1.571 70.475 68.868 0.061 0.000 1.007 347 T HN 0.662 nan 8.240 nan 0.000 0.502 348 G N -0.408 108.480 108.800 0.147 0.000 2.680 348 G HA2 0.666 4.630 3.960 0.007 0.000 0.290 348 G HA3 0.666 4.630 3.960 0.007 0.000 0.290 348 G C -1.279 173.721 174.900 0.166 0.000 1.355 348 G CA -0.808 44.350 45.100 0.098 0.000 0.903 348 G HN 0.916 nan 8.290 nan 0.000 0.474 349 T N 0.615 115.253 114.554 0.140 0.000 2.889 349 T HA 0.674 5.028 4.350 0.007 0.000 0.315 349 T C -2.910 171.841 174.700 0.085 0.000 1.291 349 T CA -1.115 61.088 62.100 0.173 0.000 1.028 349 T CB 2.330 71.307 68.868 0.181 0.000 1.235 349 T HN 0.357 nan 8.240 nan 0.000 0.491 350 P HA 0.119 nan 4.420 nan 0.000 0.269 350 P C -0.321 176.742 177.300 -0.395 0.000 1.209 350 P CA -0.085 62.842 63.100 -0.288 0.000 0.776 350 P CB 0.349 31.650 31.700 -0.665 0.000 0.876 351 E N 2.541 122.343 120.200 -0.663 0.000 2.502 351 E HA -0.048 4.306 4.350 0.007 0.000 0.261 351 E C -0.302 175.928 176.600 -0.616 0.000 0.974 351 E CA 0.049 55.679 56.400 -1.284 0.000 0.936 351 E CB 0.317 29.549 29.700 -0.780 0.000 0.926 351 E HN 0.176 nan 8.360 nan 0.000 0.459 352 K N 4.566 124.661 120.400 -0.509 0.000 2.156 352 K HA 0.435 4.759 4.320 0.007 0.000 0.254 352 K C -2.288 174.277 176.600 -0.058 0.000 0.950 352 K CA -2.126 54.073 56.287 -0.146 0.000 0.849 352 K CB 0.934 33.429 32.500 -0.008 0.000 1.100 352 K HN 0.451 nan 8.250 nan 0.000 0.434 353 P HA 0.287 nan 4.420 nan 0.000 0.278 353 P C -0.357 176.943 177.300 0.000 0.000 1.238 353 P CA -0.490 62.608 63.100 -0.003 0.000 0.794 353 P CB 0.528 32.230 31.700 0.004 0.000 0.955 354 L N 1.703 122.918 121.223 -0.013 0.000 2.367 354 L HA 0.165 4.509 4.340 0.007 0.000 0.275 354 L C 1.191 178.082 176.870 0.036 0.000 1.129 354 L CA -0.342 54.494 54.840 -0.007 0.000 0.839 354 L CB 0.596 42.639 42.059 -0.028 0.000 1.133 354 L HN 0.562 nan 8.230 nan 0.000 0.453 355 S N 0.968 116.704 115.700 0.059 0.000 2.580 355 S HA 0.000 4.474 4.470 0.007 0.000 0.266 355 S C 0.660 175.300 174.600 0.067 0.000 1.354 355 S CA -0.622 57.626 58.200 0.080 0.000 1.008 355 S CB 0.898 64.166 63.200 0.114 0.000 0.898 355 S HN 0.603 nan 8.310 nan 0.000 0.555 356 D N 0.763 121.203 120.400 0.066 0.000 2.144 356 D HA -0.039 4.605 4.640 0.007 0.000 0.199 356 D C 1.818 178.144 176.300 0.044 0.000 0.984 356 D CA 1.126 55.153 54.000 0.046 0.000 0.834 356 D CB -0.392 40.431 40.800 0.039 0.000 0.955 356 D HN 0.538 nan 8.370 nan 0.000 0.465 357 L N 0.246 121.510 121.223 0.068 0.000 2.046 357 L HA -0.058 4.286 4.340 0.007 0.000 0.208 357 L C 2.568 179.473 176.870 0.059 0.000 1.077 357 L CA 1.346 56.229 54.840 0.072 0.000 0.747 357 L CB -0.867 41.271 42.059 0.132 0.000 0.896 357 L HN 0.087 nan 8.230 nan 0.000 0.432 358 G N 0.471 109.318 108.800 0.079 0.000 2.446 358 G HA2 -0.299 3.665 3.960 0.007 0.000 0.217 358 G HA3 -0.299 3.665 3.960 0.007 0.000 0.217 358 G C 1.583 176.549 174.900 0.110 0.000 1.168 358 G CA 0.878 46.042 45.100 0.106 0.000 0.771 358 G HN 0.211 nan 8.290 nan 0.000 0.551 359 L N 0.476 121.727 121.223 0.045 0.000 2.046 359 L HA 0.085 4.429 4.340 0.007 0.000 0.208 359 L C 2.766 179.606 176.870 -0.050 0.000 1.077 359 L CA 1.356 56.197 54.840 0.002 0.000 0.747 359 L CB -0.501 41.563 42.059 0.008 0.000 0.896 359 L HN 0.228 nan 8.230 nan 0.000 0.432 360 L N -1.202 119.997 121.223 -0.039 0.000 2.042 360 L HA -0.249 4.095 4.340 0.007 0.000 0.210 360 L C 2.478 179.294 176.870 -0.090 0.000 1.076 360 L CA 1.570 56.372 54.840 -0.063 0.000 0.749 360 L CB -0.743 41.300 42.059 -0.026 0.000 0.893 360 L HN 0.240 nan 8.230 nan 0.000 0.432 361 S N -1.528 114.117 115.700 -0.092 0.000 2.355 361 S HA -0.165 4.309 4.470 0.007 0.000 0.222 361 S C 1.903 176.321 174.600 -0.303 0.000 1.031 361 S CA 1.109 59.208 58.200 -0.169 0.000 0.993 361 S CB -0.398 62.687 63.200 -0.191 0.000 0.859 361 S HN 0.295 nan 8.310 nan 0.000 0.453 362 Y N 1.516 121.568 120.300 -0.413 0.000 2.145 362 Y HA -0.115 4.440 4.550 0.007 0.000 0.286 362 Y C 2.718 178.096 175.900 -0.870 0.000 1.145 362 Y CA 1.512 59.094 58.100 -0.863 0.000 1.148 362 Y CB -0.248 37.449 38.460 -1.272 0.000 0.981 362 Y HN 0.060 nan 8.280 nan 0.000 0.507 363 R N -0.083 120.215 120.500 -0.338 0.000 2.103 363 R HA -0.197 4.147 4.340 0.007 0.000 0.242 363 R C 2.616 178.869 176.300 -0.078 0.000 1.142 363 R CA 1.761 57.777 56.100 -0.140 0.000 0.960 363 R CB -0.710 29.410 30.300 -0.301 0.000 0.858 363 R HN 0.225 nan 8.270 nan 0.000 0.439 364 S N -1.124 114.515 115.700 -0.102 0.000 2.368 364 S HA -0.180 4.294 4.470 0.007 0.000 0.224 364 S C 1.840 176.434 174.600 -0.010 0.000 1.029 364 S CA 1.067 59.251 58.200 -0.027 0.000 0.988 364 S CB -0.507 62.676 63.200 -0.029 0.000 0.838 364 S HN 0.569 nan 8.310 nan 0.000 0.462 365 Y N 0.932 121.117 120.300 -0.191 0.000 2.163 365 Y HA -0.081 4.472 4.550 0.006 0.000 0.288 365 Y C 1.953 177.843 175.900 -0.016 0.000 1.136 365 Y CA 1.890 59.893 58.100 -0.162 0.000 1.147 365 Y CB -0.589 37.691 38.460 -0.300 0.000 0.987 365 Y HN 0.333 nan 8.280 nan 0.000 0.509 366 W N 0.458 121.721 121.300 -0.060 0.000 2.335 366 W HA -0.179 4.485 4.660 0.006 0.000 0.311 366 W C 2.742 179.160 176.519 -0.169 0.000 1.213 366 W CA 1.559 58.812 57.345 -0.153 0.000 1.274 366 W CB -1.512 27.955 29.460 0.013 0.000 1.148 366 W HN 0.094 nan 8.180 nan 0.000 0.498 367 S N 0.321 116.115 115.700 0.158 0.000 2.359 367 S HA -0.268 4.206 4.470 0.007 0.000 0.223 367 S C 1.735 176.340 174.600 0.008 0.000 1.039 367 S CA 1.904 60.168 58.200 0.107 0.000 1.042 367 S CB -0.629 62.674 63.200 0.171 0.000 0.915 367 S HN 0.401 nan 8.310 nan 0.000 0.439 368 Q N 0.076 119.844 119.800 -0.052 0.000 2.119 368 Q HA -0.072 4.272 4.340 0.007 0.000 0.201 368 Q C 2.347 178.259 176.000 -0.146 0.000 0.972 368 Q CA 1.534 57.286 55.803 -0.085 0.000 0.847 368 Q CB -0.444 28.244 28.738 -0.083 0.000 0.903 368 Q HN 0.503 nan 8.270 nan 0.000 0.433 369 T N 1.231 115.621 114.554 -0.274 0.000 2.708 369 T HA -0.104 4.250 4.350 0.007 0.000 0.266 369 T C 1.893 176.500 174.700 -0.155 0.000 1.037 369 T CA 1.020 62.944 62.100 -0.293 0.000 1.146 369 T CB -0.157 68.402 68.868 -0.516 0.000 0.865 369 T HN 0.179 nan 8.240 nan 0.000 0.435 370 I N 0.655 121.159 120.570 -0.111 0.000 2.252 370 I HA -0.079 4.095 4.170 0.007 0.000 0.245 370 I C 2.223 178.313 176.117 -0.044 0.000 1.102 370 I CA 1.020 62.280 61.300 -0.066 0.000 1.385 370 I CB -0.359 37.618 38.000 -0.039 0.000 1.064 370 I HN 0.168 nan 8.210 nan 0.000 0.414 371 L N 0.260 121.463 121.223 -0.033 0.000 2.083 371 L HA -0.224 4.120 4.340 0.007 0.000 0.209 371 L C 2.531 179.383 176.870 -0.029 0.000 1.083 371 L CA 1.357 56.184 54.840 -0.022 0.000 0.752 371 L CB -0.559 41.494 42.059 -0.011 0.000 0.899 371 L HN 0.307 nan 8.230 nan 0.000 0.433 372 E N 0.469 120.643 120.200 -0.043 0.000 2.110 372 E HA -0.225 4.128 4.350 0.007 0.000 0.193 372 E C 2.261 178.840 176.600 -0.035 0.000 0.988 372 E CA 0.992 57.368 56.400 -0.040 0.000 0.804 372 E CB 0.196 29.862 29.700 -0.056 0.000 0.745 372 E HN 0.343 nan 8.360 nan 0.000 0.458 373 I N 1.223 121.768 120.570 -0.042 0.000 2.179 373 I HA -0.203 3.971 4.170 0.007 0.000 0.242 373 I C 1.734 177.836 176.117 -0.025 0.000 1.088 373 I CA 0.939 62.219 61.300 -0.035 0.000 1.357 373 I CB -1.148 36.828 38.000 -0.041 0.000 1.051 373 I HN 0.167 nan 8.210 nan 0.000 0.409 387 I N 2.219 122.787 120.570 -0.005 0.000 2.802 387 I HA 0.516 4.690 4.170 0.007 0.000 0.298 387 I C -0.334 175.789 176.117 0.009 0.000 1.176 387 I CA -0.391 60.909 61.300 -0.001 0.000 1.025 387 I CB 2.378 40.373 38.000 -0.007 0.000 1.243 387 I HN 0.795 nan 8.210 nan 0.000 0.424 388 T N 3.851 118.411 114.554 0.011 0.000 2.913 388 T HA 0.296 4.650 4.350 0.007 0.000 0.287 388 T C 1.444 176.154 174.700 0.018 0.000 1.008 388 T CA -0.258 61.855 62.100 0.022 0.000 1.067 388 T CB 1.118 69.996 68.868 0.016 0.000 0.996 388 T HN 0.614 nan 8.240 nan 0.000 0.513 389 I N 0.621 121.214 120.570 0.037 0.000 2.454 389 I HA -0.132 4.042 4.170 0.007 0.000 0.254 389 I C 2.127 178.241 176.117 -0.004 0.000 1.156 389 I CA 1.205 62.512 61.300 0.012 0.000 1.433 389 I CB -0.663 37.349 38.000 0.019 0.000 1.082 389 I HN 0.657 nan 8.210 nan 0.000 0.432 390 N N 1.287 119.993 118.700 0.010 0.000 2.104 390 N HA -0.209 4.535 4.740 0.007 0.000 0.190 390 N C 1.766 177.271 175.510 -0.007 0.000 1.024 390 N CA 2.005 55.056 53.050 0.001 0.000 0.853 390 N CB -0.142 38.348 38.487 0.006 0.000 1.008 390 N HN 0.613 nan 8.380 nan 0.000 0.424 391 E N 0.769 120.965 120.200 -0.007 0.000 2.107 391 E HA -0.069 4.284 4.350 0.007 0.000 0.191 391 E C 2.069 178.658 176.600 -0.020 0.000 0.982 391 E CA 0.508 56.902 56.400 -0.010 0.000 0.809 391 E CB 0.033 29.729 29.700 -0.007 0.000 0.756 391 E HN 0.351 nan 8.360 nan 0.000 0.459 392 I N 0.747 121.301 120.570 -0.027 0.000 2.163 392 I HA -0.301 3.873 4.170 0.007 0.000 0.243 392 I C 2.669 178.752 176.117 -0.056 0.000 1.085 392 I CA 0.945 62.218 61.300 -0.046 0.000 1.347 392 I CB -0.264 37.702 38.000 -0.057 0.000 1.044 392 I HN 0.083 nan 8.210 nan 0.000 0.408 393 S N 0.317 115.985 115.700 -0.053 0.000 2.356 393 S HA -0.285 4.189 4.470 0.007 0.000 0.223 393 S C 2.054 176.641 174.600 -0.023 0.000 1.032 393 S CA 2.005 60.175 58.200 -0.050 0.000 1.005 393 S CB -0.310 62.864 63.200 -0.044 0.000 0.867 393 S HN 0.538 nan 8.310 nan 0.000 0.449 394 E N 0.190 120.381 120.200 -0.014 0.000 2.085 394 E HA -0.149 4.205 4.350 0.007 0.000 0.194 394 E C 1.996 178.594 176.600 -0.002 0.000 0.994 394 E CA 1.549 57.947 56.400 -0.003 0.000 0.801 394 E CB -0.306 29.392 29.700 -0.002 0.000 0.743 394 E HN 0.672 nan 8.360 nan 0.000 0.453 395 I N 0.826 121.389 120.570 -0.013 0.000 2.353 395 I HA -0.172 4.002 4.170 0.007 0.000 0.248 395 I C 2.419 178.527 176.117 -0.015 0.000 1.119 395 I CA 1.635 62.927 61.300 -0.014 0.000 1.417 395 I CB -0.095 37.891 38.000 -0.022 0.000 1.078 395 I HN 0.323 nan 8.210 nan 0.000 0.421 396 T N -4.888 109.648 114.554 -0.031 0.000 3.001 396 T HA 0.169 4.523 4.350 0.007 0.000 0.251 396 T C 1.097 175.789 174.700 -0.013 0.000 1.040 396 T CA 0.457 62.525 62.100 -0.053 0.000 0.985 396 T CB 0.575 69.367 68.868 -0.127 0.000 1.011 396 T HN 0.119 nan 8.240 nan 0.000 0.509 397 S N 0.198 115.920 115.700 0.036 0.000 3.261 397 S HA -0.124 4.349 4.470 0.007 0.000 0.287 397 S C 0.165 174.886 174.600 0.202 0.000 1.281 397 S CA 0.405 58.685 58.200 0.134 0.000 1.053 397 S CB -1.881 61.452 63.200 0.222 0.000 1.251 397 S HN 0.740 nan 8.310 nan 0.000 0.659 398 I N 2.225 122.800 120.570 0.007 0.000 2.441 398 I HA 0.145 4.319 4.170 0.007 0.000 0.287 398 I C 0.852 176.934 176.117 -0.058 0.000 1.049 398 I CA -0.315 60.959 61.300 -0.043 0.000 1.381 398 I CB 0.502 38.319 38.000 -0.305 0.000 1.409 398 I HN -0.023 nan 8.210 nan 0.000 0.523 399 K N 5.952 126.328 120.400 -0.041 0.000 2.414 399 K HA 0.036 4.360 4.320 0.007 0.000 0.272 399 K C 0.882 177.383 176.600 -0.165 0.000 0.993 399 K CA 0.010 56.251 56.287 -0.076 0.000 0.964 399 K CB 0.712 33.181 32.500 -0.052 0.000 0.925 399 K HN 0.523 nan 8.250 nan 0.000 0.487 400 K N 1.762 122.094 120.400 -0.113 0.000 2.097 400 K HA -0.172 4.152 4.320 0.007 0.000 0.206 400 K C 1.773 178.267 176.600 -0.177 0.000 1.049 400 K CA 1.458 57.670 56.287 -0.125 0.000 0.933 400 K CB 0.152 32.617 32.500 -0.057 0.000 0.717 400 K HN 0.607 nan 8.250 nan 0.000 0.442 401 E N 1.136 121.244 120.200 -0.153 0.000 2.204 401 E HA -0.235 4.119 4.350 0.007 0.000 0.195 401 E C 0.822 177.269 176.600 -0.255 0.000 0.990 401 E CA 1.375 57.677 56.400 -0.163 0.000 0.821 401 E CB -0.134 29.508 29.700 -0.096 0.000 0.750 401 E HN 0.271 nan 8.360 nan 0.000 0.477 402 D N 1.093 121.256 120.400 -0.394 0.000 2.162 402 D HA -0.040 4.603 4.640 0.007 0.000 0.203 402 D C 2.283 178.169 176.300 -0.690 0.000 0.967 402 D CA 0.892 54.438 54.000 -0.756 0.000 0.840 402 D CB -0.072 39.922 40.800 -1.345 0.000 0.972 402 D HN 0.098 nan 8.370 nan 0.000 0.482 403 V N 1.369 120.980 119.914 -0.506 0.000 2.343 403 V HA -0.216 3.908 4.120 0.007 0.000 0.247 403 V C 2.500 178.444 176.094 -0.249 0.000 1.051 403 V CA 1.152 63.253 62.300 -0.331 0.000 1.036 403 V CB -0.358 31.320 31.823 -0.241 0.000 0.654 403 V HN 0.149 nan 8.190 nan 0.000 0.451 404 I N 1.028 121.424 120.570 -0.290 0.000 2.202 404 I HA -0.211 3.962 4.170 0.007 0.000 0.242 404 I C 2.673 178.670 176.117 -0.201 0.000 1.091 404 I CA 1.765 62.860 61.300 -0.341 0.000 1.368 404 I CB -0.459 37.242 38.000 -0.498 0.000 1.058 404 I HN 0.457 nan 8.210 nan 0.000 0.410 405 S N -0.609 114.999 115.700 -0.153 0.000 2.419 405 S HA -0.157 4.317 4.470 0.007 0.000 0.233 405 S C 1.889 176.522 174.600 0.054 0.000 1.016 405 S CA 1.676 59.852 58.200 -0.039 0.000 0.974 405 S CB -0.821 62.370 63.200 -0.016 0.000 0.786 405 S HN 0.383 nan 8.310 nan 0.000 0.492 406 T N 2.831 117.403 114.554 0.030 0.000 2.809 406 T HA 0.235 4.589 4.350 0.007 0.000 0.260 406 T C 1.717 176.511 174.700 0.157 0.000 1.039 406 T CA 1.124 63.318 62.100 0.157 0.000 1.141 406 T CB -0.440 68.523 68.868 0.158 0.000 0.869 406 T HN 0.313 nan 8.240 nan 0.000 0.437 407 L N 1.137 122.385 121.223 0.042 0.000 2.083 407 L HA -0.139 4.205 4.340 0.007 0.000 0.209 407 L C 2.831 179.729 176.870 0.046 0.000 1.083 407 L CA 1.117 55.976 54.840 0.032 0.000 0.752 407 L CB -0.606 41.445 42.059 -0.014 0.000 0.899 407 L HN 0.212 nan 8.230 nan 0.000 0.433 408 Q N 0.082 119.907 119.800 0.042 0.000 2.045 408 Q HA -0.299 4.044 4.340 0.007 0.000 0.206 408 Q C 2.174 178.234 176.000 0.099 0.000 0.991 408 Q CA 2.174 58.014 55.803 0.062 0.000 0.851 408 Q CB -0.727 28.042 28.738 0.051 0.000 0.911 408 Q HN 0.525 nan 8.270 nan 0.000 0.418 409 Y N -0.002 120.315 120.300 0.028 0.000 2.207 409 Y HA -0.125 4.429 4.550 0.006 0.000 0.287 409 Y C 1.327 177.248 175.900 0.035 0.000 1.156 409 Y CA 1.633 59.758 58.100 0.041 0.000 1.182 409 Y CB -0.043 38.457 38.460 0.067 0.000 0.979 409 Y HN 0.196 nan 8.280 nan 0.000 0.521 410 L N 0.836 122.031 121.223 -0.047 0.000 2.612 410 L HA 0.005 4.349 4.340 0.007 0.000 0.230 410 L C 0.762 177.576 176.870 -0.094 0.000 1.140 410 L CA 0.626 55.387 54.840 -0.132 0.000 0.896 410 L CB -0.685 41.381 42.059 0.011 0.000 1.065 410 L HN 0.290 nan 8.230 nan 0.000 0.447 411 N N 0.791 119.452 118.700 -0.065 0.000 2.727 411 N HA -0.233 4.511 4.740 0.007 0.000 0.249 411 N C 0.043 175.550 175.510 -0.004 0.000 1.048 411 N CA 0.638 53.670 53.050 -0.029 0.000 0.714 411 N CB -1.057 37.401 38.487 -0.049 0.000 0.959 411 N HN 0.365 nan 8.380 nan 0.000 0.544 412 L N -0.384 120.847 121.223 0.014 0.000 3.066 412 L HA 0.312 4.656 4.340 0.007 0.000 0.265 412 L C 0.299 177.204 176.870 0.059 0.000 1.232 412 L CA -0.585 54.271 54.840 0.026 0.000 1.031 412 L CB 0.146 42.216 42.059 0.017 0.000 1.379 412 L HN 0.145 nan 8.230 nan 0.000 0.563 413 I N 1.600 122.219 120.570 0.081 0.000 2.533 413 I HA 0.030 4.204 4.170 0.007 0.000 0.284 413 I C 0.078 176.297 176.117 0.171 0.000 1.109 413 I CA 0.690 62.085 61.300 0.158 0.000 1.412 413 I CB 0.611 38.715 38.000 0.174 0.000 1.396 413 I HN 0.196 nan 8.210 nan 0.000 0.543 414 N N 6.655 125.493 118.700 0.231 0.000 2.581 414 N HA 0.117 4.861 4.740 0.007 0.000 0.279 414 N C -1.473 174.163 175.510 0.209 0.000 1.124 414 N CA -0.469 52.684 53.050 0.173 0.000 0.833 414 N CB 0.629 39.169 38.487 0.088 0.000 1.338 414 N HN 0.347 nan 8.380 nan 0.000 0.533 415 Y N 4.183 124.504 120.300 0.035 0.000 2.518 415 Y HA 0.375 4.929 4.550 0.006 0.000 0.344 415 Y C -1.395 174.516 175.900 0.017 0.000 0.982 415 Y CA -0.670 57.362 58.100 -0.113 0.000 1.234 415 Y CB 0.278 38.592 38.460 -0.244 0.000 1.114 415 Y HN 0.463 nan 8.280 nan 0.000 0.515 416 Y N 6.245 126.334 120.300 -0.352 0.000 2.388 416 Y HA 0.341 4.895 4.550 0.007 0.000 0.328 416 Y C -0.245 175.465 175.900 -0.317 0.000 0.963 416 Y CA -1.718 56.243 58.100 -0.231 0.000 1.240 416 Y CB 0.352 38.734 38.460 -0.131 0.000 1.118 416 Y HN 0.695 nan 8.280 nan 0.000 0.484 417 K N 4.682 124.757 120.400 -0.542 0.000 3.239 417 K HA -0.194 4.130 4.320 0.007 0.000 0.270 417 K C 0.795 177.137 176.600 -0.430 0.000 1.049 417 K CA 0.850 56.831 56.287 -0.509 0.000 0.769 417 K CB -1.591 30.488 32.500 -0.700 0.000 1.305 417 K HN 1.295 nan 8.250 nan 0.000 0.469 418 G N -0.187 108.300 108.800 -0.521 0.000 2.176 418 G HA2 -0.355 3.609 3.960 0.007 0.000 0.253 418 G HA3 -0.355 3.609 3.960 0.007 0.000 0.253 418 G C -0.173 174.260 174.900 -0.779 0.000 0.979 418 G CA 0.645 45.454 45.100 -0.486 0.000 0.641 418 G HN 0.467 nan 8.290 nan 0.000 0.530 419 Q N -0.727 118.445 119.800 -1.047 0.000 2.305 419 Q HA 0.580 4.924 4.340 0.007 0.000 0.271 419 Q C -1.039 174.627 176.000 -0.558 0.000 1.046 419 Q CA -1.012 54.438 55.803 -0.589 0.000 0.798 419 Q CB 1.331 29.904 28.738 -0.274 0.000 1.286 419 Q HN 0.226 nan 8.270 nan 0.000 0.435 420 Y N 3.129 123.342 120.300 -0.146 0.000 2.436 420 Y HA 0.231 4.785 4.550 0.007 0.000 0.336 420 Y C 0.175 176.068 175.900 -0.010 0.000 1.049 420 Y CA 0.001 58.099 58.100 -0.002 0.000 1.294 420 Y CB 0.498 39.000 38.460 0.071 0.000 1.179 420 Y HN 0.399 nan 8.280 nan 0.000 0.520 421 I N 4.707 125.367 120.570 0.149 0.000 2.608 421 I HA 0.357 4.531 4.170 0.007 0.000 0.295 421 I C -0.240 175.916 176.117 0.066 0.000 1.049 421 I CA -1.100 60.248 61.300 0.080 0.000 1.063 421 I CB 1.707 39.741 38.000 0.057 0.000 1.248 421 I HN 0.571 nan 8.210 nan 0.000 0.424 442 R N 2.588 123.153 120.500 0.107 0.000 2.771 442 R HA 0.659 5.003 4.340 0.007 0.000 0.274 442 R C -1.089 175.304 176.300 0.154 0.000 0.987 442 R CA -0.871 55.297 56.100 0.114 0.000 0.908 442 R CB 3.034 33.388 30.300 0.090 0.000 1.213 442 R HN 0.325 nan 8.270 nan 0.000 0.468 443 I N 2.063 122.703 120.570 0.116 0.000 2.352 443 I HA 0.069 4.243 4.170 0.007 0.000 0.290 443 I C 0.338 176.539 176.117 0.139 0.000 1.036 443 I CA -0.493 60.864 61.300 0.096 0.000 1.336 443 I CB 0.687 38.627 38.000 -0.101 0.000 1.407 443 I HN 0.381 nan 8.210 nan 0.000 0.497 444 D N 4.498 125.062 120.400 0.273 0.000 2.339 444 D HA 0.081 4.725 4.640 0.007 0.000 0.241 444 D C 1.185 177.612 176.300 0.212 0.000 1.183 444 D CA -0.203 53.916 54.000 0.199 0.000 0.859 444 D CB 1.095 41.999 40.800 0.173 0.000 1.067 444 D HN 0.523 nan 8.370 nan 0.000 0.484 445 S N 3.368 119.122 115.700 0.091 0.000 2.547 445 S HA -0.102 4.372 4.470 0.007 0.000 0.235 445 S C 1.413 176.026 174.600 0.022 0.000 0.980 445 S CA 0.416 58.638 58.200 0.036 0.000 0.941 445 S CB -0.107 63.085 63.200 -0.013 0.000 0.763 445 S HN 0.480 nan 8.310 nan 0.000 0.532 446 K N 0.166 120.586 120.400 0.033 0.000 2.217 446 K HA 0.110 4.434 4.320 0.007 0.000 0.202 446 K C 1.435 177.992 176.600 -0.071 0.000 1.051 446 K CA 1.000 57.287 56.287 -0.000 0.000 0.952 446 K CB -0.301 32.214 32.500 0.025 0.000 0.736 446 K HN 0.418 nan 8.250 nan 0.000 0.453 447 C N 0.970 120.242 119.300 -0.046 0.000 2.626 447 C HA 0.172 4.636 4.460 0.007 0.000 0.266 447 C C 0.596 175.435 174.990 -0.252 0.000 1.317 447 C CA -0.762 58.152 59.018 -0.173 0.000 1.716 447 C CB -1.034 26.541 27.740 -0.276 0.000 1.819 447 C HN 0.275 nan 8.230 nan 0.000 0.578 448 L N 2.010 123.165 121.223 -0.113 0.000 2.290 448 L HA 0.361 4.705 4.340 0.007 0.000 0.284 448 L C -0.276 176.404 176.870 -0.317 0.000 1.078 448 L CA 0.778 55.607 54.840 -0.018 0.000 0.815 448 L CB 0.045 42.104 42.059 -0.001 0.000 1.162 448 L HN 0.254 nan 8.230 nan 0.000 0.435 449 H N 6.707 125.915 119.070 0.230 0.000 2.423 449 H HA 0.265 4.825 4.556 0.006 0.000 0.237 449 H C -1.407 174.070 175.328 0.249 0.000 1.391 449 H CA -0.324 55.831 56.048 0.179 0.000 1.453 449 H CB 0.419 30.251 29.762 0.116 0.000 1.484 449 H HN 0.541 nan 8.280 nan 0.000 0.505 450 F N 1.759 121.787 119.950 0.129 0.000 2.507 450 F HA 0.451 4.982 4.527 0.007 0.000 0.325 450 F C -0.684 175.166 175.800 0.083 0.000 1.116 450 F CA -0.521 57.546 58.000 0.111 0.000 0.930 450 F CB 1.884 40.914 39.000 0.049 0.000 1.146 450 F HN -0.044 nan 8.300 nan 0.000 0.447 451 T N 7.736 121.931 114.554 -0.598 0.000 2.833 451 T HA 0.391 4.745 4.350 0.007 0.000 0.297 451 T C -2.342 171.863 174.700 -0.826 0.000 1.015 451 T CA -0.946 60.805 62.100 -0.581 0.000 0.963 451 T CB 1.174 69.920 68.868 -0.203 0.000 0.955 451 T HN 0.433 nan 8.240 nan 0.000 0.449 452 P HA 0.000 nan 4.420 nan 0.000 0.216 452 P CA 0.000 62.832 63.100 -0.447 0.000 0.800 452 P CB 0.000 31.561 31.700 -0.231 0.000 0.726