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 3my0_1_K DATA FIRST_RESID 195 DATA SEQUENCE QRTVARQVAL VECVGKGRYG EVWRGLWHGE SVAVKIFSSR DEQSWFRETE DATA SEQUENCE IYNTVLLRHD NILGFIASDM TXXXXXTQLW LITHYHEHGS LYDFLQRQTL DATA SEQUENCE EPHLALRLAV SAACGLAHLH VEIXXXXXKP AIAHRDFKSR NVLVKSNLQC DATA SEQUENCE CIADLGLAVX XXXXXXXXDI GNNPRVGTKR YMAPEVLDEQ IRTDCFESYK DATA SEQUENCE WTDIWAFGLV LWEIARRTXX XXIVEDYRPP FYDVVPNDPS FEDMKKVVCV DATA SEQUENCE DQQTPXXXXX XXXXXXXXXL AQMMRECWYP NPSARLTALR IKKTLQKI 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 195 Q HA 0.000 nan 4.340 nan 0.000 0.214 195 Q C 0.000 175.991 176.000 -0.014 0.000 1.003 195 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 195 Q CB 0.000 28.760 28.738 0.036 0.000 1.108 196 R N -0.040 120.467 120.500 0.011 0.000 2.249 196 R HA -0.015 4.347 4.340 0.036 0.000 0.230 196 R C 2.195 178.466 176.300 -0.049 0.000 1.121 196 R CA 3.030 59.127 56.100 -0.004 0.000 0.997 196 R CB -1.067 29.241 30.300 0.015 0.000 0.867 196 R HN 1.501 nan 8.270 nan 0.000 0.465 197 T N -2.175 112.358 114.554 -0.034 0.000 3.057 197 T HA 0.057 4.429 4.350 0.036 0.000 0.254 197 T C 1.833 176.500 174.700 -0.054 0.000 1.094 197 T CA 1.037 63.116 62.100 -0.035 0.000 1.088 197 T CB -0.002 68.869 68.868 0.005 0.000 0.934 197 T HN 0.158 nan 8.240 nan 0.000 0.497 198 V N 1.680 121.534 119.914 -0.101 0.000 2.913 198 V HA 0.182 4.324 4.120 0.036 0.000 0.260 198 V C 2.682 178.480 176.094 -0.493 0.000 1.098 198 V CA 1.397 63.518 62.300 -0.297 0.000 1.121 198 V CB -0.844 30.745 31.823 -0.390 0.000 0.714 198 V HN 0.660 nan 8.190 nan 0.000 0.487 199 A N -0.284 122.382 122.820 -0.257 0.000 2.370 199 A HA 0.312 4.654 4.320 0.036 0.000 0.238 199 A C 2.150 179.647 177.584 -0.144 0.000 1.289 199 A CA 0.764 52.720 52.037 -0.134 0.000 0.885 199 A CB -0.458 18.547 19.000 0.008 0.000 0.961 199 A HN 0.474 nan 8.150 nan 0.000 0.499 200 R N -1.747 118.672 120.500 -0.136 0.000 2.128 200 R HA 0.220 4.582 4.340 0.036 0.000 0.211 200 R C 2.186 178.477 176.300 -0.016 0.000 1.067 200 R CA 1.617 57.667 56.100 -0.084 0.000 1.010 200 R CB -1.214 29.053 30.300 -0.055 0.000 0.922 200 R HN 0.734 nan 8.270 nan 0.000 0.457 201 Q N 0.126 119.931 119.800 0.008 0.000 2.331 201 Q HA 0.411 4.773 4.340 0.036 0.000 0.203 201 Q C 1.307 177.385 176.000 0.130 0.000 0.944 201 Q CA 0.816 56.700 55.803 0.136 0.000 0.892 201 Q CB -0.404 28.570 28.738 0.393 0.000 0.983 201 Q HN 0.469 nan 8.270 nan 0.000 0.482 202 V N 1.966 121.856 119.914 -0.040 0.000 2.540 202 V HA 0.442 4.584 4.120 0.036 0.000 0.297 202 V C 0.529 176.673 176.094 0.083 0.000 1.024 202 V CA -0.114 62.189 62.300 0.006 0.000 1.105 202 V CB 0.431 32.200 31.823 -0.089 0.000 0.938 202 V HN 0.587 nan 8.190 nan 0.000 0.482 203 A N 4.815 127.689 122.820 0.090 0.000 2.292 203 A HA 0.827 5.169 4.320 0.036 0.000 0.319 203 A C -0.121 177.487 177.584 0.042 0.000 1.206 203 A CA -0.415 51.663 52.037 0.067 0.000 0.835 203 A CB 0.931 19.975 19.000 0.073 0.000 1.164 203 A HN 1.514 nan 8.150 nan 0.000 0.505 204 L N 2.834 124.066 121.223 0.014 0.000 2.290 204 L HA 0.604 4.966 4.340 0.036 0.000 0.284 204 L C 0.784 177.767 176.870 0.189 0.000 1.078 204 L CA -0.178 54.688 54.840 0.043 0.000 0.815 204 L CB 0.073 41.992 42.059 -0.234 0.000 1.162 204 L HN 0.738 nan 8.230 nan 0.000 0.435 205 V N 1.435 121.497 119.914 0.246 0.000 2.854 205 V HA 0.469 4.611 4.120 0.036 0.000 0.236 205 V C 1.093 177.283 176.094 0.161 0.000 1.157 205 V CA 1.150 63.551 62.300 0.168 0.000 1.187 205 V CB 0.319 32.170 31.823 0.047 0.000 0.949 205 V HN 1.165 nan 8.190 nan 0.000 0.488 206 E N -1.016 119.217 120.200 0.054 0.000 2.290 206 E HA 0.501 4.873 4.350 0.036 0.000 0.274 206 E C -1.003 175.207 176.600 -0.651 0.000 0.889 206 E CA -0.216 56.034 56.400 -0.249 0.000 0.760 206 E CB 1.143 30.746 29.700 -0.161 0.000 1.206 206 E HN 0.295 nan 8.360 nan 0.000 0.419 207 C N 3.500 122.047 119.300 -1.255 0.000 2.373 207 C HA 0.540 5.022 4.460 0.036 0.000 0.354 207 C C 1.472 176.109 174.990 -0.588 0.000 1.249 207 C CA 0.452 58.593 59.018 -1.460 0.000 1.784 207 C CB -1.257 25.547 27.740 -1.561 0.000 2.408 207 C HN 1.094 nan 8.230 nan 0.000 0.542 208 V N 4.184 123.892 119.914 -0.344 0.000 3.578 208 V HA 0.582 4.723 4.120 0.036 0.000 0.290 208 V C 0.727 176.796 176.094 -0.043 0.000 1.376 208 V CA 0.683 62.916 62.300 -0.112 0.000 1.083 208 V CB -0.474 31.373 31.823 0.041 0.000 0.911 208 V HN 1.071 nan 8.190 nan 0.000 0.433 209 G N -0.731 108.033 108.800 -0.060 0.000 2.732 209 G HA2 0.728 4.710 3.960 0.036 0.000 0.296 209 G HA3 0.728 4.710 3.960 0.036 0.000 0.296 209 G C -1.274 173.646 174.900 0.034 0.000 1.448 209 G CA 0.038 45.167 45.100 0.048 0.000 0.911 209 G HN 0.666 nan 8.290 nan 0.000 0.528 210 K N -0.719 119.683 120.400 0.003 0.000 2.542 210 K HA 1.012 5.354 4.320 0.036 0.000 0.259 210 K C -0.008 176.419 176.600 -0.289 0.000 0.932 210 K CA 0.054 56.257 56.287 -0.141 0.000 0.820 210 K CB 1.801 34.249 32.500 -0.087 0.000 1.345 210 K HN 2.504 nan 8.250 nan 0.000 0.432 211 G N -1.174 107.271 108.800 -0.592 0.000 2.427 211 G HA2 0.555 4.536 3.960 0.036 0.000 0.306 211 G HA3 0.555 4.536 3.960 0.036 0.000 0.306 211 G C 0.678 175.270 174.900 -0.514 0.000 1.280 211 G CA 0.966 45.725 45.100 -0.568 0.000 0.837 211 G HN 1.335 nan 8.290 nan 0.000 0.482 212 R N -1.248 119.087 120.500 -0.275 0.000 2.189 212 R HA 0.070 4.432 4.340 0.036 0.000 0.223 212 R C 2.231 178.501 176.300 -0.050 0.000 1.092 212 R CA 2.532 58.573 56.100 -0.099 0.000 0.989 212 R CB -1.677 28.634 30.300 0.019 0.000 0.876 212 R HN 1.136 nan 8.270 nan 0.000 0.457 213 Y N -2.056 118.268 120.300 0.041 0.000 2.439 213 Y HA 0.345 4.918 4.550 0.038 0.000 0.292 213 Y C 1.250 177.141 175.900 -0.016 0.000 1.130 213 Y CA -0.104 58.015 58.100 0.031 0.000 1.254 213 Y CB -0.206 38.246 38.460 -0.015 0.000 1.000 213 Y HN 0.517 nan 8.280 nan 0.000 0.554 214 G N -0.190 108.419 108.800 -0.317 0.000 2.204 214 G HA2 0.039 4.021 3.960 0.036 0.000 0.153 214 G HA3 0.039 4.021 3.960 0.036 0.000 0.153 214 G C -1.357 173.405 174.900 -0.230 0.000 1.295 214 G CA -0.376 44.641 45.100 -0.139 0.000 1.257 214 G HN 0.312 nan 8.290 nan 0.000 0.495 215 E N -1.227 118.992 120.200 0.033 0.000 2.356 215 E HA 0.582 4.954 4.350 0.036 0.000 0.275 215 E C -1.374 175.383 176.600 0.261 0.000 0.904 215 E CA -0.824 55.667 56.400 0.152 0.000 0.757 215 E CB 3.181 33.035 29.700 0.257 0.000 1.232 215 E HN 0.426 nan 8.360 nan 0.000 0.442 216 V N 1.868 121.937 119.914 0.259 0.000 2.495 216 V HA 0.441 4.583 4.120 0.036 0.000 0.298 216 V C -1.181 175.018 176.094 0.175 0.000 1.031 216 V CA -0.685 61.738 62.300 0.204 0.000 0.871 216 V CB 0.877 32.785 31.823 0.142 0.000 0.988 216 V HN 0.593 nan 8.190 nan 0.000 0.432 217 W N 2.923 124.181 121.300 -0.070 0.000 2.761 217 W HA 0.644 5.340 4.660 0.061 0.000 0.340 217 W C 0.205 176.654 176.519 -0.117 0.000 1.072 217 W CA -0.816 56.470 57.345 -0.098 0.000 1.215 217 W CB 1.428 30.782 29.460 -0.177 0.000 1.420 217 W HN 0.388 nan 8.180 nan 0.000 0.519 218 R N 1.630 122.124 120.500 -0.010 0.000 2.340 218 R HA 0.619 4.981 4.340 0.036 0.000 0.300 218 R C 0.083 176.306 176.300 -0.128 0.000 1.069 218 R CA -0.051 55.862 56.100 -0.312 0.000 0.984 218 R CB 0.250 30.205 30.300 -0.574 0.000 1.003 218 R HN 0.714 nan 8.270 nan 0.000 0.459 219 G N 1.575 110.280 108.800 -0.158 0.000 2.519 219 G HA2 0.630 4.612 3.960 0.036 0.000 0.307 219 G HA3 0.630 4.612 3.960 0.036 0.000 0.307 219 G C -1.465 173.416 174.900 -0.031 0.000 1.266 219 G CA -0.611 44.458 45.100 -0.052 0.000 0.970 219 G HN 0.680 nan 8.290 nan 0.000 0.481 220 L N 0.483 121.727 121.223 0.034 0.000 2.296 220 L HA 0.855 5.216 4.340 0.036 0.000 0.286 220 L C -1.187 175.808 176.870 0.208 0.000 1.023 220 L CA -0.984 53.905 54.840 0.082 0.000 0.812 220 L CB 0.945 43.038 42.059 0.056 0.000 1.223 220 L HN 0.769 nan 8.230 nan 0.000 0.421 221 W N 2.988 124.281 121.300 -0.012 0.000 2.587 221 W HA 0.558 5.246 4.660 0.046 0.000 0.324 221 W C 0.690 177.208 176.519 -0.002 0.000 1.008 221 W CA 0.259 57.604 57.345 0.001 0.000 1.265 221 W CB 0.357 29.821 29.460 0.007 0.000 1.328 221 W HN 1.855 nan 8.180 nan 0.000 0.432 222 H N 2.384 121.394 119.070 -0.100 0.000 2.506 222 H HA 0.077 4.655 4.556 0.036 0.000 0.323 222 H C 1.725 176.978 175.328 -0.124 0.000 1.076 222 H CA 1.980 57.904 56.048 -0.207 0.000 1.108 222 H CB -1.446 28.039 29.762 -0.462 0.000 1.569 222 H HN 2.274 nan 8.280 nan 0.000 0.399 223 G N -1.389 107.386 108.800 -0.041 0.000 2.458 223 G HA2 -0.208 3.773 3.960 0.036 0.000 0.237 223 G HA3 -0.208 3.773 3.960 0.036 0.000 0.237 223 G C 0.406 175.297 174.900 -0.014 0.000 1.113 223 G CA 1.009 46.092 45.100 -0.028 0.000 0.655 223 G HN 1.284 nan 8.290 nan 0.000 0.513 224 E N 0.949 121.141 120.200 -0.014 0.000 2.345 224 E HA 0.655 5.027 4.350 0.036 0.000 0.259 224 E C 0.068 176.696 176.600 0.047 0.000 1.117 224 E CA 0.065 56.471 56.400 0.010 0.000 0.913 224 E CB 1.108 30.809 29.700 0.002 0.000 1.057 224 E HN 0.208 nan 8.360 nan 0.000 0.432 225 S N 0.496 116.217 115.700 0.037 0.000 2.480 225 S HA 0.507 4.998 4.470 0.036 0.000 0.286 225 S C -0.647 173.993 174.600 0.066 0.000 1.180 225 S CA -0.836 57.367 58.200 0.005 0.000 1.075 225 S CB 0.675 63.866 63.200 -0.015 0.000 0.996 225 S HN 0.376 nan 8.310 nan 0.000 0.487 226 V N 0.141 120.072 119.914 0.029 0.000 3.040 226 V HA 1.001 5.143 4.120 0.036 0.000 0.312 226 V C -0.293 175.828 176.094 0.044 0.000 1.115 226 V CA -1.387 60.967 62.300 0.090 0.000 0.998 226 V CB 1.423 33.306 31.823 0.101 0.000 1.042 226 V HN 0.880 nan 8.190 nan 0.000 0.433 227 A N 2.330 125.232 122.820 0.136 0.000 2.290 227 A HA 0.800 5.141 4.320 0.036 0.000 0.310 227 A C -0.446 177.161 177.584 0.037 0.000 1.202 227 A CA -0.572 51.558 52.037 0.155 0.000 0.837 227 A CB 1.087 20.222 19.000 0.226 0.000 1.139 227 A HN 1.418 nan 8.150 nan 0.000 0.509 228 V N 3.693 123.601 119.914 -0.011 0.000 2.326 228 V HA 0.269 4.411 4.120 0.036 0.000 0.281 228 V C 0.196 176.219 176.094 -0.118 0.000 1.015 228 V CA -0.582 61.627 62.300 -0.151 0.000 0.823 228 V CB 1.117 32.682 31.823 -0.429 0.000 1.009 228 V HN 0.900 nan 8.190 nan 0.000 0.436 229 K N 5.726 126.107 120.400 -0.033 0.000 2.284 229 K HA 0.499 4.841 4.320 0.036 0.000 0.287 229 K C -0.634 175.950 176.600 -0.027 0.000 1.081 229 K CA -0.398 55.870 56.287 -0.031 0.000 0.910 229 K CB 0.478 32.941 32.500 -0.061 0.000 1.088 229 K HN 0.629 nan 8.250 nan 0.000 0.478 230 I N 5.801 126.316 120.570 -0.092 0.000 2.312 230 I HA 0.168 4.360 4.170 0.036 0.000 0.291 230 I C -0.166 176.022 176.117 0.119 0.000 1.031 230 I CA -0.616 60.688 61.300 0.006 0.000 1.293 230 I CB 0.424 38.355 38.000 -0.115 0.000 1.403 230 I HN 0.437 nan 8.210 nan 0.000 0.484 231 F N 3.988 124.032 119.950 0.157 0.000 2.389 231 F HA 0.219 4.756 4.527 0.016 0.000 0.337 231 F C 1.240 177.103 175.800 0.105 0.000 1.112 231 F CA -0.217 57.887 58.000 0.174 0.000 1.192 231 F CB 1.185 40.303 39.000 0.197 0.000 1.185 231 F HN 0.483 nan 8.300 nan 0.000 0.552 232 S N 0.486 116.344 115.700 0.264 0.000 2.617 232 S HA 0.144 4.635 4.470 0.036 0.000 0.269 232 S C 0.877 175.575 174.600 0.163 0.000 1.292 232 S CA -0.618 57.676 58.200 0.157 0.000 1.010 232 S CB 1.373 64.630 63.200 0.095 0.000 0.944 232 S HN 0.613 nan 8.310 nan 0.000 0.536 233 S N 1.366 117.123 115.700 0.096 0.000 2.399 233 S HA -0.085 4.407 4.470 0.036 0.000 0.231 233 S C 2.430 177.079 174.600 0.082 0.000 1.022 233 S CA 1.341 59.582 58.200 0.068 0.000 0.983 233 S CB -0.810 62.412 63.200 0.037 0.000 0.803 233 S HN 0.910 nan 8.310 nan 0.000 0.480 234 R N 0.956 121.511 120.500 0.092 0.000 2.316 234 R HA 0.083 4.444 4.340 0.036 0.000 0.202 234 R C 1.200 177.583 176.300 0.139 0.000 1.029 234 R CA 1.433 57.590 56.100 0.096 0.000 1.018 234 R CB -0.720 29.630 30.300 0.082 0.000 0.888 234 R HN 0.346 nan 8.270 nan 0.000 0.471 235 D N -1.103 119.416 120.400 0.199 0.000 2.599 235 D HA 0.117 4.779 4.640 0.036 0.000 0.249 235 D C 0.782 177.268 176.300 0.310 0.000 1.313 235 D CA -0.193 53.979 54.000 0.285 0.000 0.815 235 D CB 0.170 41.205 40.800 0.393 0.000 1.077 235 D HN 0.566 nan 8.370 nan 0.000 0.492 236 E N -0.306 120.012 120.200 0.196 0.000 2.171 236 E HA -0.269 4.103 4.350 0.036 0.000 0.197 236 E C 2.090 178.813 176.600 0.204 0.000 0.997 236 E CA 1.584 58.068 56.400 0.140 0.000 0.810 236 E CB 0.100 29.835 29.700 0.057 0.000 0.738 236 E HN 0.477 nan 8.360 nan 0.000 0.467 237 Q N 0.473 120.380 119.800 0.178 0.000 2.230 237 Q HA -0.084 4.278 4.340 0.036 0.000 0.202 237 Q C 2.087 178.211 176.000 0.207 0.000 0.963 237 Q CA 1.512 57.430 55.803 0.191 0.000 0.866 237 Q CB -0.524 28.289 28.738 0.126 0.000 0.931 237 Q HN 0.145 nan 8.270 nan 0.000 0.452 238 S N -0.702 115.120 115.700 0.203 0.000 2.368 238 S HA -0.099 4.393 4.470 0.036 0.000 0.224 238 S C 1.569 176.200 174.600 0.051 0.000 1.029 238 S CA 0.949 59.269 58.200 0.201 0.000 0.988 238 S CB -0.483 62.950 63.200 0.387 0.000 0.838 238 S HN 0.876 nan 8.310 nan 0.000 0.462 239 W N 1.498 122.506 121.300 -0.487 0.000 2.338 239 W HA -0.179 4.527 4.660 0.076 0.000 0.304 239 W C 1.781 178.163 176.519 -0.228 0.000 1.212 239 W CA 1.161 58.006 57.345 -0.835 0.000 1.264 239 W CB -0.502 28.265 29.460 -1.156 0.000 1.142 239 W HN 0.267 nan 8.180 nan 0.000 0.512 240 F N 1.689 121.565 119.950 -0.123 0.000 2.113 240 F HA -0.134 4.412 4.527 0.032 0.000 0.297 240 F C 2.707 178.318 175.800 -0.315 0.000 1.103 240 F CA 3.520 61.352 58.000 -0.281 0.000 1.248 240 F CB -1.305 37.712 39.000 0.028 0.000 0.999 240 F HN -0.109 nan 8.300 nan 0.000 0.475 241 R N 0.406 120.818 120.500 -0.147 0.000 2.081 241 R HA -0.164 4.198 4.340 0.036 0.000 0.235 241 R C 2.165 178.271 176.300 -0.324 0.000 1.131 241 R CA 1.911 57.873 56.100 -0.229 0.000 0.960 241 R CB -1.703 28.554 30.300 -0.072 0.000 0.856 241 R HN 0.593 nan 8.270 nan 0.000 0.436 242 E N -0.719 119.319 120.200 -0.270 0.000 2.107 242 E HA -0.099 4.272 4.350 0.036 0.000 0.191 242 E C 2.559 178.975 176.600 -0.306 0.000 0.982 242 E CA 1.461 57.722 56.400 -0.232 0.000 0.809 242 E CB -0.185 29.518 29.700 0.005 0.000 0.756 242 E HN 0.658 nan 8.360 nan 0.000 0.459 243 T N -0.126 114.114 114.554 -0.523 0.000 2.777 243 T HA -0.161 4.211 4.350 0.036 0.000 0.266 243 T C 1.920 176.292 174.700 -0.547 0.000 1.040 243 T CA 2.224 63.966 62.100 -0.597 0.000 1.141 243 T CB -0.759 67.511 68.868 -0.996 0.000 0.868 243 T HN 0.287 nan 8.240 nan 0.000 0.444 244 E N 1.233 121.054 120.200 -0.633 0.000 2.023 244 E HA -0.042 4.330 4.350 0.036 0.000 0.196 244 E C 2.176 178.539 176.600 -0.395 0.000 1.003 244 E CA 1.416 57.495 56.400 -0.535 0.000 0.809 244 E CB -0.859 28.473 29.700 -0.613 0.000 0.755 244 E HN 0.755 nan 8.360 nan 0.000 0.449 245 I N -0.873 119.457 120.570 -0.400 0.000 2.163 245 I HA -0.224 3.968 4.170 0.036 0.000 0.243 245 I C 2.665 178.553 176.117 -0.383 0.000 1.085 245 I CA 1.531 62.606 61.300 -0.375 0.000 1.347 245 I CB -0.256 37.488 38.000 -0.426 0.000 1.044 245 I HN 0.301 nan 8.210 nan 0.000 0.408 246 Y N 1.053 121.061 120.300 -0.487 0.000 2.293 246 Y HA -0.201 4.370 4.550 0.035 0.000 0.291 246 Y C 2.807 178.337 175.900 -0.617 0.000 1.137 246 Y CA 1.538 59.224 58.100 -0.691 0.000 1.202 246 Y CB -1.279 36.345 38.460 -1.393 0.000 0.990 246 Y HN 0.332 nan 8.280 nan 0.000 0.537 247 N N -1.468 117.019 118.700 -0.355 0.000 2.446 247 N HA -0.044 4.717 4.740 0.036 0.000 0.179 247 N C 1.716 177.151 175.510 -0.125 0.000 1.054 247 N CA 1.537 54.474 53.050 -0.189 0.000 0.905 247 N CB -0.584 37.805 38.487 -0.163 0.000 0.973 247 N HN 0.265 nan 8.380 nan 0.000 0.448 248 T N -0.894 113.565 114.554 -0.158 0.000 2.999 248 T HA 0.310 4.682 4.350 0.036 0.000 0.247 248 T C 0.171 174.810 174.700 -0.102 0.000 1.012 248 T CA 0.192 62.216 62.100 -0.127 0.000 1.048 248 T CB 0.435 69.206 68.868 -0.161 0.000 1.020 248 T HN 0.214 nan 8.240 nan 0.000 0.478 249 V N 2.663 122.509 119.914 -0.113 0.000 2.417 249 V HA 0.624 4.766 4.120 0.036 0.000 0.291 249 V C 0.286 176.361 176.094 -0.032 0.000 1.024 249 V CA -1.198 61.050 62.300 -0.088 0.000 0.861 249 V CB 0.942 32.689 31.823 -0.128 0.000 0.985 249 V HN 0.420 nan 8.190 nan 0.000 0.436 250 L N 5.691 126.913 121.223 -0.003 0.000 2.536 250 L HA 0.489 4.851 4.340 0.036 0.000 0.282 250 L C 0.597 177.523 176.870 0.093 0.000 1.147 250 L CA 0.625 55.495 54.840 0.049 0.000 0.936 250 L CB -0.547 41.541 42.059 0.047 0.000 1.279 250 L HN 0.833 nan 8.230 nan 0.000 0.461 251 L N 1.762 123.067 121.223 0.137 0.000 2.781 251 L HA 0.329 4.691 4.340 0.036 0.000 0.245 251 L C 1.508 178.562 176.870 0.307 0.000 1.118 251 L CA -0.078 54.891 54.840 0.216 0.000 0.918 251 L CB 0.098 42.230 42.059 0.121 0.000 1.246 251 L HN 0.786 nan 8.230 nan 0.000 0.526 252 R N 1.251 121.892 120.500 0.234 0.000 2.523 252 R HA -0.039 4.322 4.340 0.036 0.000 0.281 252 R C -1.043 175.368 176.300 0.184 0.000 0.969 252 R CA 0.783 57.004 56.100 0.203 0.000 1.093 252 R CB -0.222 30.169 30.300 0.151 0.000 0.917 252 R HN 0.386 nan 8.270 nan 0.000 0.408 253 H N 1.304 120.379 119.070 0.010 0.000 3.140 253 H HA 0.064 4.642 4.556 0.036 0.000 0.336 253 H C 0.200 175.514 175.328 -0.022 0.000 1.142 253 H CA 0.515 56.484 56.048 -0.130 0.000 1.308 253 H CB 1.388 30.879 29.762 -0.453 0.000 1.970 253 H HN 0.772 nan 8.280 nan 0.000 0.521 254 D N 2.361 122.615 120.400 -0.244 0.000 2.203 254 D HA -0.215 4.447 4.640 0.036 0.000 0.199 254 D C 0.811 177.149 176.300 0.062 0.000 0.997 254 D CA 1.839 55.792 54.000 -0.079 0.000 0.863 254 D CB -0.349 40.355 40.800 -0.159 0.000 0.928 254 D HN 0.636 nan 8.370 nan 0.000 0.458 255 N N -1.227 117.603 118.700 0.218 0.000 2.320 255 N HA 0.404 5.165 4.740 0.036 0.000 0.237 255 N C -0.847 174.803 175.510 0.233 0.000 1.129 255 N CA -0.104 53.084 53.050 0.230 0.000 0.854 255 N CB 1.067 39.709 38.487 0.259 0.000 1.083 255 N HN 0.454 nan 8.380 nan 0.000 0.504 256 I N 0.765 121.479 120.570 0.241 0.000 2.619 256 I HA 0.193 4.385 4.170 0.036 0.000 0.292 256 I C -0.884 175.391 176.117 0.263 0.000 1.100 256 I CA -1.204 60.245 61.300 0.248 0.000 1.043 256 I CB 2.298 40.458 38.000 0.267 0.000 1.239 256 I HN -0.064 nan 8.210 nan 0.000 0.420 257 L N 5.535 126.926 121.223 0.280 0.000 2.559 257 L HA 0.278 4.640 4.340 0.036 0.000 0.274 257 L C 0.717 177.714 176.870 0.211 0.000 1.205 257 L CA 0.565 55.574 54.840 0.281 0.000 0.907 257 L CB 0.345 42.570 42.059 0.276 0.000 1.153 257 L HN 0.683 nan 8.230 nan 0.000 0.490 258 G N 4.950 113.790 108.800 0.067 0.000 2.378 258 G HA2 0.184 4.166 3.960 0.036 0.000 0.255 258 G HA3 0.184 4.166 3.960 0.036 0.000 0.255 258 G C -0.787 173.865 174.900 -0.413 0.000 1.270 258 G CA -0.457 44.473 45.100 -0.283 0.000 0.876 258 G HN 0.661 nan 8.290 nan 0.000 0.521 259 F N 2.888 122.536 119.950 -0.504 0.000 2.394 259 F HA 0.559 5.105 4.527 0.033 0.000 0.340 259 F C 0.807 176.405 175.800 -0.337 0.000 1.105 259 F CA -0.877 56.759 58.000 -0.607 0.000 1.124 259 F CB 1.094 39.557 39.000 -0.894 0.000 1.145 259 F HN 0.308 nan 8.300 nan 0.000 0.505 260 I N 3.520 123.500 120.570 -0.983 0.000 3.673 260 I HA 0.419 4.611 4.170 0.036 0.000 0.281 260 I C 0.358 175.911 176.117 -0.940 0.000 1.182 260 I CA 0.084 60.982 61.300 -0.671 0.000 1.391 260 I CB 0.403 38.225 38.000 -0.297 0.000 1.383 260 I HN 0.649 nan 8.210 nan 0.000 0.456 261 A N -0.217 121.904 122.820 -1.164 0.000 2.586 261 A HA 0.719 5.061 4.320 0.036 0.000 0.290 261 A C -1.179 176.216 177.584 -0.316 0.000 1.086 261 A CA -0.333 51.284 52.037 -0.701 0.000 0.665 261 A CB 1.790 20.585 19.000 -0.342 0.000 1.279 261 A HN -0.053 nan 8.150 nan 0.000 0.423 262 S N -0.129 115.631 115.700 0.100 0.000 2.571 262 S HA 0.664 5.155 4.470 0.036 0.000 0.284 262 S C -2.015 172.777 174.600 0.322 0.000 1.128 262 S CA -0.344 58.055 58.200 0.332 0.000 0.970 262 S CB 1.516 64.913 63.200 0.328 0.000 1.039 262 S HN 0.892 nan 8.310 nan 0.000 0.485 263 D N 2.624 123.279 120.400 0.424 0.000 2.756 263 D HA 0.397 5.059 4.640 0.036 0.000 0.226 263 D C -1.060 175.334 176.300 0.156 0.000 1.186 263 D CA -0.414 53.719 54.000 0.221 0.000 0.845 263 D CB 1.814 42.618 40.800 0.007 0.000 1.610 263 D HN 0.571 nan 8.370 nan 0.000 0.465 264 M N 2.515 122.127 119.600 0.019 0.000 2.108 264 M HA 0.561 5.063 4.480 0.036 0.000 0.354 264 M C 0.062 176.198 176.300 -0.272 0.000 1.229 264 M CA 0.013 55.204 55.300 -0.182 0.000 1.081 264 M CB 0.865 33.384 32.600 -0.136 0.000 1.606 264 M HN 0.641 nan 8.290 nan 0.000 0.467 272 Q N -0.404 119.320 119.800 -0.126 0.000 2.702 272 Q HA 0.846 5.208 4.340 0.036 0.000 0.289 272 Q C -1.654 174.246 176.000 -0.166 0.000 0.923 272 Q CA -0.581 55.196 55.803 -0.042 0.000 0.787 272 Q CB 0.558 29.420 28.738 0.207 0.000 1.476 272 Q HN 1.960 nan 8.270 nan 0.000 0.402 273 L N 0.031 121.186 121.223 -0.113 0.000 2.305 273 L HA 0.962 5.323 4.340 0.036 0.000 0.284 273 L C -0.932 176.080 176.870 0.236 0.000 1.013 273 L CA -0.797 53.788 54.840 -0.425 0.000 0.819 273 L CB 0.212 41.587 42.059 -1.140 0.000 1.227 273 L HN 0.771 nan 8.230 nan 0.000 0.417 274 W N 3.005 124.333 121.300 0.047 0.000 2.666 274 W HA 0.827 5.463 4.660 -0.040 0.000 0.334 274 W C -0.772 176.068 176.519 0.535 0.000 1.051 274 W CA -1.432 56.082 57.345 0.282 0.000 1.224 274 W CB 1.891 31.421 29.460 0.116 0.000 1.405 274 W HN 0.544 nan 8.180 nan 0.000 0.513 275 L N 4.159 125.798 121.223 0.693 0.000 2.376 275 L HA 0.578 4.940 4.340 0.036 0.000 0.275 275 L C -0.926 176.090 176.870 0.244 0.000 0.987 275 L CA -0.699 54.456 54.840 0.525 0.000 0.828 275 L CB 1.021 43.486 42.059 0.676 0.000 1.249 275 L HN 0.266 nan 8.230 nan 0.000 0.409 276 I N 4.106 124.722 120.570 0.077 0.000 2.377 276 I HA 0.651 4.843 4.170 0.036 0.000 0.293 276 I C 0.280 176.297 176.117 -0.167 0.000 0.987 276 I CA -0.115 61.149 61.300 -0.060 0.000 1.185 276 I CB 1.879 39.801 38.000 -0.131 0.000 1.341 276 I HN 0.726 nan 8.210 nan 0.000 0.455 277 T N 0.357 114.861 114.554 -0.084 0.000 2.804 277 T HA 0.454 4.826 4.350 0.036 0.000 0.290 277 T C -0.284 174.416 174.700 -0.000 0.000 1.099 277 T CA -0.913 61.117 62.100 -0.116 0.000 1.011 277 T CB 0.766 69.609 68.868 -0.042 0.000 1.291 277 T HN 0.493 nan 8.240 nan 0.000 0.523 278 H N -0.540 118.507 119.070 -0.038 0.000 2.929 278 H HA 0.257 4.835 4.556 0.036 0.000 0.358 278 H C -1.061 174.161 175.328 -0.177 0.000 1.111 278 H CA -0.145 55.841 56.048 -0.103 0.000 1.409 278 H CB 0.307 29.977 29.762 -0.153 0.000 1.373 278 H HN 0.535 nan 8.280 nan 0.000 0.610 279 Y N 1.601 121.774 120.300 -0.211 0.000 2.360 279 Y HA 0.229 4.800 4.550 0.036 0.000 0.337 279 Y C -0.856 174.791 175.900 -0.422 0.000 1.039 279 Y CA -0.905 57.059 58.100 -0.227 0.000 1.109 279 Y CB 0.779 39.188 38.460 -0.084 0.000 1.201 279 Y HN 0.628 nan 8.280 nan 0.000 0.458 280 H N 4.420 123.119 119.070 -0.617 0.000 2.708 280 H HA 0.249 4.827 4.556 0.037 0.000 0.320 280 H C 0.523 175.415 175.328 -0.728 0.000 0.991 280 H CA -0.574 55.173 56.048 -0.501 0.000 1.243 280 H CB 1.597 31.212 29.762 -0.245 0.000 1.446 280 H HN 0.796 nan 8.280 nan 0.000 0.502 281 E N 1.545 121.481 120.200 -0.439 0.000 2.085 281 E HA -0.214 4.157 4.350 0.036 0.000 0.194 281 E C 0.776 177.319 176.600 -0.094 0.000 0.994 281 E CA 1.141 57.382 56.400 -0.266 0.000 0.801 281 E CB 0.058 29.689 29.700 -0.116 0.000 0.743 281 E HN 0.737 nan 8.360 nan 0.000 0.453 282 H N -0.253 118.788 119.070 -0.049 0.000 2.518 282 H HA -0.009 4.569 4.556 0.036 0.000 0.289 282 H C 1.275 176.614 175.328 0.019 0.000 1.051 282 H CA -0.036 56.028 56.048 0.027 0.000 1.280 282 H CB 0.105 29.869 29.762 0.003 0.000 1.380 282 H HN 0.268 nan 8.280 nan 0.000 0.566 283 G N 0.259 109.087 108.800 0.046 0.000 2.553 283 G HA2 -0.330 3.652 3.960 0.036 0.000 0.242 283 G HA3 -0.330 3.652 3.960 0.036 0.000 0.242 283 G C 0.152 175.076 174.900 0.039 0.000 1.277 283 G CA -0.102 45.013 45.100 0.025 0.000 0.910 283 G HN 0.540 nan 8.290 nan 0.000 0.576 284 S N -0.688 115.045 115.700 0.054 0.000 2.624 284 S HA 0.499 4.991 4.470 0.036 0.000 0.263 284 S C 1.501 176.144 174.600 0.071 0.000 1.287 284 S CA 0.306 58.532 58.200 0.044 0.000 0.990 284 S CB 1.507 64.740 63.200 0.054 0.000 0.950 284 S HN 1.758 nan 8.310 nan 0.000 0.561 285 L N 0.538 121.785 121.223 0.040 0.000 2.083 285 L HA -0.016 4.346 4.340 0.036 0.000 0.209 285 L C 2.123 179.046 176.870 0.088 0.000 1.083 285 L CA 1.738 56.616 54.840 0.063 0.000 0.752 285 L CB -1.359 40.708 42.059 0.013 0.000 0.899 285 L HN 0.863 nan 8.230 nan 0.000 0.433 286 Y N 0.501 120.774 120.300 -0.044 0.000 2.081 286 Y HA -0.325 4.248 4.550 0.038 0.000 0.280 286 Y C 2.348 178.116 175.900 -0.221 0.000 1.163 286 Y CA 2.316 60.331 58.100 -0.142 0.000 1.135 286 Y CB -0.319 38.099 38.460 -0.070 0.000 0.970 286 Y HN 0.326 nan 8.280 nan 0.000 0.498 287 D N -0.473 119.966 120.400 0.065 0.000 2.097 287 D HA -0.227 4.435 4.640 0.036 0.000 0.195 287 D C 2.063 178.320 176.300 -0.072 0.000 0.989 287 D CA 1.661 55.659 54.000 -0.004 0.000 0.827 287 D CB -0.772 40.088 40.800 0.099 0.000 0.966 287 D HN 0.402 nan 8.370 nan 0.000 0.456 288 F N 1.834 121.694 119.950 -0.150 0.000 2.102 288 F HA -0.160 4.388 4.527 0.035 0.000 0.298 288 F C 2.551 178.227 175.800 -0.208 0.000 1.105 288 F CA 1.432 59.328 58.000 -0.172 0.000 1.239 288 F CB -0.628 38.284 39.000 -0.146 0.000 0.991 288 F HN -0.069 nan 8.300 nan 0.000 0.474 289 L N -0.607 120.523 121.223 -0.155 0.000 2.275 289 L HA -0.142 4.220 4.340 0.036 0.000 0.215 289 L C 2.147 178.789 176.870 -0.379 0.000 1.119 289 L CA 2.156 56.850 54.840 -0.244 0.000 0.790 289 L CB -1.827 40.171 42.059 -0.102 0.000 0.919 289 L HN 0.429 nan 8.230 nan 0.000 0.443 290 Q N -0.800 118.682 119.800 -0.531 0.000 2.020 290 Q HA -0.188 4.173 4.340 0.036 0.000 0.202 290 Q C 2.492 178.320 176.000 -0.287 0.000 0.982 290 Q CA 2.477 57.996 55.803 -0.474 0.000 0.838 290 Q CB -0.156 28.299 28.738 -0.472 0.000 0.899 290 Q HN 0.735 nan 8.270 nan 0.000 0.423 291 R N -1.080 119.242 120.500 -0.297 0.000 2.128 291 R HA 0.112 4.474 4.340 0.036 0.000 0.211 291 R C 0.094 176.210 176.300 -0.307 0.000 1.067 291 R CA 0.874 56.823 56.100 -0.252 0.000 1.010 291 R CB 0.203 30.374 30.300 -0.216 0.000 0.922 291 R HN 0.256 nan 8.270 nan 0.000 0.457 292 Q N 0.487 120.002 119.800 -0.475 0.000 2.235 292 Q HA 0.370 4.732 4.340 0.036 0.000 0.256 292 Q C -0.355 175.412 176.000 -0.387 0.000 0.951 292 Q CA -0.443 55.039 55.803 -0.536 0.000 0.890 292 Q CB 1.220 29.325 28.738 -1.055 0.000 1.279 292 Q HN 0.421 nan 8.270 nan 0.000 0.444 293 T N -2.596 111.798 114.554 -0.266 0.000 2.929 293 T HA 0.813 5.185 4.350 0.036 0.000 0.284 293 T C 0.026 174.642 174.700 -0.139 0.000 1.014 293 T CA 0.081 62.076 62.100 -0.176 0.000 1.051 293 T CB 0.828 69.620 68.868 -0.127 0.000 1.028 293 T HN 1.763 nan 8.240 nan 0.000 0.485 294 L N 0.187 121.359 121.223 -0.086 0.000 2.325 294 L HA 1.019 5.381 4.340 0.036 0.000 0.281 294 L C 0.378 177.238 176.870 -0.016 0.000 1.004 294 L CA -0.943 53.880 54.840 -0.029 0.000 0.823 294 L CB -0.468 41.593 42.059 0.003 0.000 1.236 294 L HN 1.343 nan 8.230 nan 0.000 0.415 295 E N 3.306 123.509 120.200 0.006 0.000 2.415 295 E HA 0.372 4.744 4.350 0.036 0.000 0.262 295 E C -1.582 175.043 176.600 0.041 0.000 1.038 295 E CA -0.759 55.654 56.400 0.022 0.000 0.921 295 E CB -0.407 29.316 29.700 0.038 0.000 0.950 295 E HN 0.794 nan 8.360 nan 0.000 0.438 296 P HA -0.213 nan 4.420 nan 0.000 0.216 296 P C 1.106 178.430 177.300 0.041 0.000 1.154 296 P CA 1.747 64.858 63.100 0.018 0.000 0.865 296 P CB 0.015 31.716 31.700 0.001 0.000 0.789 297 H N -1.061 118.009 119.070 -0.001 0.000 2.352 297 H HA -0.155 4.423 4.556 0.036 0.000 0.299 297 H C 2.040 177.374 175.328 0.011 0.000 1.097 297 H CA 2.007 58.058 56.048 0.004 0.000 1.311 297 H CB -0.626 29.139 29.762 0.004 0.000 1.377 297 H HN -0.048 nan 8.280 nan 0.000 0.504 298 L N -0.029 121.300 121.223 0.177 0.000 2.072 298 L HA 0.132 4.494 4.340 0.036 0.000 0.205 298 L C 2.797 179.720 176.870 0.089 0.000 1.079 298 L CA 1.865 56.778 54.840 0.122 0.000 0.752 298 L CB -1.964 40.160 42.059 0.108 0.000 0.906 298 L HN 0.609 nan 8.230 nan 0.000 0.436 299 A N -0.611 122.248 122.820 0.065 0.000 1.917 299 A HA -0.162 4.180 4.320 0.036 0.000 0.219 299 A C 2.429 180.031 177.584 0.029 0.000 1.182 299 A CA 1.853 53.912 52.037 0.037 0.000 0.633 299 A CB -0.604 18.401 19.000 0.008 0.000 0.819 299 A HN 0.622 nan 8.150 nan 0.000 0.448 300 L N -0.611 120.625 121.223 0.021 0.000 2.093 300 L HA -0.088 4.274 4.340 0.036 0.000 0.208 300 L C 2.454 179.344 176.870 0.034 0.000 1.085 300 L CA 2.279 57.125 54.840 0.010 0.000 0.755 300 L CB -0.858 41.177 42.059 -0.040 0.000 0.904 300 L HN 0.546 nan 8.230 nan 0.000 0.435 301 R N -0.272 120.262 120.500 0.057 0.000 2.073 301 R HA -0.161 4.200 4.340 0.036 0.000 0.234 301 R C 2.538 178.862 176.300 0.039 0.000 1.134 301 R CA 2.082 58.218 56.100 0.060 0.000 0.952 301 R CB -0.516 29.833 30.300 0.081 0.000 0.850 301 R HN 0.344 nan 8.270 nan 0.000 0.433 302 L N -0.174 121.067 121.223 0.030 0.000 2.046 302 L HA 0.104 4.466 4.340 0.036 0.000 0.208 302 L C 2.648 179.545 176.870 0.044 0.000 1.077 302 L CA 2.372 57.219 54.840 0.012 0.000 0.747 302 L CB -2.056 40.005 42.059 0.004 0.000 0.896 302 L HN 0.544 nan 8.230 nan 0.000 0.432 303 A N -1.296 121.555 122.820 0.052 0.000 1.898 303 A HA -0.046 4.295 4.320 0.036 0.000 0.216 303 A C 2.622 180.302 177.584 0.160 0.000 1.181 303 A CA 1.817 53.906 52.037 0.088 0.000 0.620 303 A CB -0.883 18.155 19.000 0.063 0.000 0.819 303 A HN 0.789 nan 8.150 nan 0.000 0.442 304 V N 0.805 120.781 119.914 0.105 0.000 2.358 304 V HA -0.189 3.953 4.120 0.036 0.000 0.246 304 V C 2.855 179.010 176.094 0.103 0.000 1.047 304 V CA 2.878 65.235 62.300 0.095 0.000 1.035 304 V CB -0.454 31.402 31.823 0.056 0.000 0.658 304 V HN 0.792 nan 8.190 nan 0.000 0.452 305 S N 0.658 116.413 115.700 0.092 0.000 2.383 305 S HA -0.055 4.437 4.470 0.036 0.000 0.227 305 S C 2.158 176.838 174.600 0.133 0.000 1.026 305 S CA 1.254 59.508 58.200 0.090 0.000 0.981 305 S CB -0.708 62.522 63.200 0.050 0.000 0.818 305 S HN 0.785 nan 8.310 nan 0.000 0.472 306 A N 2.377 125.301 122.820 0.173 0.000 1.908 306 A HA 0.220 4.562 4.320 0.036 0.000 0.218 306 A C 2.551 180.338 177.584 0.338 0.000 1.181 306 A CA 1.909 54.117 52.037 0.286 0.000 0.627 306 A CB -1.530 17.662 19.000 0.319 0.000 0.818 306 A HN 0.884 nan 8.150 nan 0.000 0.445 307 A N -0.799 122.205 122.820 0.307 0.000 1.972 307 A HA -0.157 4.184 4.320 0.036 0.000 0.219 307 A C 2.290 179.850 177.584 -0.040 0.000 1.169 307 A CA 1.710 53.758 52.037 0.019 0.000 0.635 307 A CB -1.283 17.714 19.000 -0.006 0.000 0.810 307 A HN 0.683 nan 8.150 nan 0.000 0.446 308 C N -0.947 118.384 119.300 0.052 0.000 2.432 308 C HA 0.049 4.530 4.460 0.036 0.000 0.277 308 C C 2.972 177.985 174.990 0.038 0.000 1.249 308 C CA 0.237 59.297 59.018 0.070 0.000 1.725 308 C CB -1.748 26.084 27.740 0.153 0.000 2.028 308 C HN 0.662 nan 8.230 nan 0.000 0.477 309 G N 0.651 109.500 108.800 0.082 0.000 2.491 309 G HA2 -0.240 3.742 3.960 0.036 0.000 0.218 309 G HA3 -0.240 3.742 3.960 0.036 0.000 0.218 309 G C 1.520 176.430 174.900 0.016 0.000 1.180 309 G CA 1.180 46.324 45.100 0.073 0.000 0.774 309 G HN 0.438 nan 8.290 nan 0.000 0.562 310 L N 1.271 122.462 121.223 -0.054 0.000 2.056 310 L HA 0.190 4.552 4.340 0.036 0.000 0.207 310 L C 3.149 179.806 176.870 -0.355 0.000 1.078 310 L CA 1.976 56.656 54.840 -0.267 0.000 0.749 310 L CB -0.704 41.037 42.059 -0.530 0.000 0.901 310 L HN 0.262 nan 8.230 nan 0.000 0.433 311 A N -1.588 121.077 122.820 -0.258 0.000 1.908 311 A HA -0.300 4.042 4.320 0.036 0.000 0.218 311 A C 2.405 179.949 177.584 -0.066 0.000 1.181 311 A CA 1.843 53.781 52.037 -0.166 0.000 0.627 311 A CB -1.072 17.865 19.000 -0.106 0.000 0.818 311 A HN 0.699 nan 8.150 nan 0.000 0.445 312 H N -0.182 118.777 119.070 -0.185 0.000 2.353 312 H HA -0.047 4.530 4.556 0.036 0.000 0.300 312 H C 1.962 177.227 175.328 -0.105 0.000 1.090 312 H CA 1.692 57.606 56.048 -0.222 0.000 1.327 312 H CB -0.119 29.285 29.762 -0.596 0.000 1.383 312 H HN 0.424 nan 8.280 nan 0.000 0.508 313 L N -0.180 120.989 121.223 -0.090 0.000 2.012 313 L HA -0.229 4.133 4.340 0.036 0.000 0.210 313 L C 2.680 179.601 176.870 0.085 0.000 1.073 313 L CA 1.534 56.365 54.840 -0.015 0.000 0.748 313 L CB -0.675 41.461 42.059 0.127 0.000 0.891 313 L HN 0.458 nan 8.230 nan 0.000 0.431 314 H N -1.733 117.301 119.070 -0.061 0.000 2.395 314 H HA -0.016 4.561 4.556 0.036 0.000 0.299 314 H C 0.736 176.059 175.328 -0.009 0.000 1.070 314 H CA 0.151 56.191 56.048 -0.013 0.000 1.356 314 H CB 0.375 30.100 29.762 -0.062 0.000 1.401 314 H HN 0.040 nan 8.280 nan 0.000 0.524 315 V N 2.496 122.444 119.914 0.056 0.000 2.488 315 V HA 0.235 4.377 4.120 0.036 0.000 0.277 315 V C -0.064 175.995 176.094 -0.058 0.000 1.046 315 V CA -0.155 62.145 62.300 0.001 0.000 0.986 315 V CB 0.743 32.561 31.823 -0.008 0.000 0.989 315 V HN 0.446 nan 8.190 nan 0.000 0.475 316 E N 5.134 125.302 120.200 -0.053 0.000 2.373 316 E HA 0.594 4.966 4.350 0.036 0.000 0.267 316 E C -0.050 176.512 176.600 -0.064 0.000 1.032 316 E CA 0.399 56.749 56.400 -0.084 0.000 0.889 316 E CB 1.024 30.668 29.700 -0.095 0.000 0.984 316 E HN 1.500 nan 8.360 nan 0.000 0.425 324 P HA 0.503 nan 4.420 nan 0.000 0.273 324 P C -0.011 177.179 177.300 -0.183 0.000 1.250 324 P CA 0.075 63.072 63.100 -0.172 0.000 0.793 324 P CB 0.754 32.337 31.700 -0.194 0.000 1.011 325 A N 1.415 124.093 122.820 -0.237 0.000 2.450 325 A HA 0.433 4.774 4.320 0.036 0.000 0.255 325 A C 0.233 177.769 177.584 -0.081 0.000 1.096 325 A CA -0.171 51.772 52.037 -0.156 0.000 0.778 325 A CB -0.779 18.103 19.000 -0.198 0.000 1.031 325 A HN 0.445 nan 8.150 nan 0.000 0.494 326 I N 1.646 122.289 120.570 0.123 0.000 2.498 326 I HA 0.548 4.740 4.170 0.036 0.000 0.290 326 I C 0.348 176.602 176.117 0.229 0.000 1.032 326 I CA -0.326 61.066 61.300 0.153 0.000 1.073 326 I CB 2.141 40.150 38.000 0.014 0.000 1.251 326 I HN 0.679 nan 8.210 nan 0.000 0.426 327 A N 4.238 127.163 122.820 0.174 0.000 2.317 327 A HA 0.400 4.741 4.320 0.036 0.000 0.327 327 A C 0.472 178.121 177.584 0.108 0.000 1.178 327 A CA -0.423 51.630 52.037 0.026 0.000 0.817 327 A CB 0.661 19.507 19.000 -0.256 0.000 1.189 327 A HN 0.896 nan 8.150 nan 0.000 0.489 328 H N 1.405 120.556 119.070 0.135 0.000 2.284 328 H HA -0.043 4.534 4.556 0.036 0.000 0.304 328 H C 1.338 176.737 175.328 0.119 0.000 1.069 328 H CA 2.110 58.246 56.048 0.147 0.000 1.327 328 H CB 0.137 30.054 29.762 0.259 0.000 1.387 328 H HN 0.947 nan 8.280 nan 0.000 0.498 329 R N -0.338 120.372 120.500 0.349 0.000 3.840 329 R HA -0.173 4.189 4.340 0.036 0.000 0.464 329 R C -0.834 175.667 176.300 0.335 0.000 0.986 329 R CA 1.265 57.525 56.100 0.268 0.000 1.305 329 R CB -1.221 29.140 30.300 0.102 0.000 1.950 329 R HN 0.403 nan 8.270 nan 0.000 0.526 330 D N -0.559 120.165 120.400 0.541 0.000 3.078 330 D HA 0.138 4.799 4.640 0.036 0.000 0.363 330 D C -1.285 175.172 176.300 0.261 0.000 1.391 330 D CA -0.392 53.853 54.000 0.409 0.000 0.754 330 D CB 0.003 40.998 40.800 0.325 0.000 1.238 330 D HN 0.150 nan 8.370 nan 0.000 0.500 331 F N 2.637 122.579 119.950 -0.014 0.000 2.472 331 F HA 0.322 4.872 4.527 0.038 0.000 0.364 331 F C 0.397 175.987 175.800 -0.350 0.000 1.090 331 F CA 0.283 58.091 58.000 -0.320 0.000 1.188 331 F CB 0.193 39.084 39.000 -0.182 0.000 1.105 331 F HN -0.003 nan 8.300 nan 0.000 0.536 332 K N 1.716 121.581 120.400 -0.892 0.000 2.615 332 K HA 0.329 4.671 4.320 0.036 0.000 0.291 332 K C 0.037 176.242 176.600 -0.658 0.000 1.017 332 K CA -0.261 55.459 56.287 -0.945 0.000 0.882 332 K CB 1.117 33.193 32.500 -0.707 0.000 1.522 332 K HN 0.358 nan 8.250 nan 0.000 0.412 333 S N 0.081 115.595 115.700 -0.310 0.000 2.419 333 S HA -0.109 4.383 4.470 0.036 0.000 0.233 333 S C 1.629 176.202 174.600 -0.044 0.000 1.016 333 S CA 0.615 58.758 58.200 -0.095 0.000 0.974 333 S CB -0.388 62.922 63.200 0.182 0.000 0.786 333 S HN 0.607 nan 8.310 nan 0.000 0.492 334 R N 1.271 121.745 120.500 -0.043 0.000 2.189 334 R HA 0.171 4.533 4.340 0.036 0.000 0.218 334 R C 0.559 176.792 176.300 -0.113 0.000 1.074 334 R CA 0.765 56.825 56.100 -0.066 0.000 0.991 334 R CB -0.153 30.077 30.300 -0.116 0.000 0.883 334 R HN 0.367 nan 8.270 nan 0.000 0.457 335 N N -0.128 118.459 118.700 -0.189 0.000 2.251 335 N HA 0.083 4.845 4.740 0.036 0.000 0.217 335 N C -1.095 174.295 175.510 -0.199 0.000 1.124 335 N CA 0.195 53.146 53.050 -0.166 0.000 0.843 335 N CB 1.288 39.690 38.487 -0.142 0.000 1.024 335 N HN -0.127 nan 8.380 nan 0.000 0.501 336 V N 1.552 121.342 119.914 -0.207 0.000 2.531 336 V HA 0.430 4.572 4.120 0.036 0.000 0.301 336 V C 0.015 176.060 176.094 -0.081 0.000 1.034 336 V CA -0.767 61.442 62.300 -0.152 0.000 0.865 336 V CB 2.256 33.951 31.823 -0.213 0.000 0.995 336 V HN -0.022 nan 8.190 nan 0.000 0.424 337 L N 4.398 125.584 121.223 -0.061 0.000 2.360 337 L HA 0.649 5.011 4.340 0.036 0.000 0.271 337 L C -0.406 176.363 176.870 -0.169 0.000 1.057 337 L CA -0.729 54.063 54.840 -0.080 0.000 0.803 337 L CB 1.951 43.993 42.059 -0.029 0.000 1.207 337 L HN 0.358 nan 8.230 nan 0.000 0.445 338 V N 2.083 121.882 119.914 -0.191 0.000 2.384 338 V HA 0.320 4.462 4.120 0.036 0.000 0.287 338 V C 0.087 176.027 176.094 -0.257 0.000 1.020 338 V CA -0.901 61.230 62.300 -0.283 0.000 0.850 338 V CB 1.282 32.804 31.823 -0.502 0.000 0.987 338 V HN 0.647 nan 8.190 nan 0.000 0.436 339 K N 2.276 122.489 120.400 -0.312 0.000 2.117 339 K HA 0.344 4.685 4.320 0.036 0.000 0.240 339 K C 1.346 177.870 176.600 -0.127 0.000 1.031 339 K CA -0.316 55.804 56.287 -0.279 0.000 0.909 339 K CB 0.492 32.824 32.500 -0.279 0.000 1.097 339 K HN 0.571 nan 8.250 nan 0.000 0.492 340 S N 1.221 116.859 115.700 -0.103 0.000 2.374 340 S HA -0.174 4.318 4.470 0.036 0.000 0.227 340 S C 1.144 175.731 174.600 -0.022 0.000 1.037 340 S CA 1.941 60.082 58.200 -0.098 0.000 1.024 340 S CB -0.482 62.678 63.200 -0.067 0.000 0.861 340 S HN 0.685 nan 8.310 nan 0.000 0.456 341 N N 1.569 120.249 118.700 -0.032 0.000 2.413 341 N HA 0.254 5.015 4.740 0.036 0.000 0.207 341 N C 0.706 176.198 175.510 -0.031 0.000 1.206 341 N CA 0.668 53.706 53.050 -0.021 0.000 0.832 341 N CB -0.978 37.495 38.487 -0.023 0.000 1.037 341 N HN 0.374 nan 8.380 nan 0.000 0.467 342 L N -3.277 117.917 121.223 -0.049 0.000 3.737 342 L HA -0.102 4.260 4.340 0.036 0.000 0.418 342 L C 0.571 177.372 176.870 -0.114 0.000 1.216 342 L CA 1.790 56.560 54.840 -0.118 0.000 0.915 342 L CB -3.164 38.859 42.059 -0.059 0.000 1.834 342 L HN 0.982 nan 8.230 nan 0.000 0.943 343 Q N -1.546 118.189 119.800 -0.108 0.000 2.301 343 Q HA 0.730 5.091 4.340 0.036 0.000 0.267 343 Q C 0.282 176.209 176.000 -0.122 0.000 1.035 343 Q CA 0.048 55.801 55.803 -0.083 0.000 0.856 343 Q CB 1.753 30.462 28.738 -0.047 0.000 1.337 343 Q HN 1.663 nan 8.270 nan 0.000 0.450 344 C N 0.990 120.245 119.300 -0.074 0.000 2.443 344 C HA 0.854 5.336 4.460 0.036 0.000 0.369 344 C C 0.788 175.756 174.990 -0.037 0.000 1.241 344 C CA -0.379 58.595 59.018 -0.073 0.000 2.413 344 C CB -0.066 27.668 27.740 -0.009 0.000 2.451 344 C HN 1.135 nan 8.230 nan 0.000 0.595 345 C N 1.352 120.626 119.300 -0.045 0.000 2.686 345 C HA 0.714 5.196 4.460 0.036 0.000 0.318 345 C C -0.702 174.336 174.990 0.080 0.000 1.160 345 C CA -0.935 58.109 59.018 0.043 0.000 1.396 345 C CB -0.696 27.066 27.740 0.038 0.000 1.924 345 C HN 0.816 nan 8.230 nan 0.000 0.471 346 I N 3.010 123.673 120.570 0.154 0.000 2.519 346 I HA 0.577 4.768 4.170 0.036 0.000 0.287 346 I C 0.841 177.085 176.117 0.211 0.000 1.047 346 I CA 0.362 61.768 61.300 0.177 0.000 1.381 346 I CB 1.131 39.298 38.000 0.277 0.000 1.417 346 I HN 1.045 nan 8.210 nan 0.000 0.540 347 A N 3.765 126.705 122.820 0.200 0.000 2.437 347 A HA 0.614 4.956 4.320 0.036 0.000 0.288 347 A C -0.588 177.171 177.584 0.293 0.000 1.201 347 A CA -0.409 51.768 52.037 0.233 0.000 0.795 347 A CB 1.190 20.285 19.000 0.158 0.000 1.359 347 A HN 0.765 nan 8.150 nan 0.000 0.435 348 D N -1.626 118.904 120.400 0.216 0.000 3.830 348 D HA -0.104 4.558 4.640 0.036 0.000 0.247 348 D C -0.641 175.635 176.300 -0.040 0.000 1.073 348 D CA 0.364 54.453 54.000 0.148 0.000 1.116 348 D CB -0.983 39.902 40.800 0.141 0.000 0.909 348 D HN 0.311 nan 8.370 nan 0.000 0.418 349 L N 2.076 123.243 121.223 -0.093 0.000 2.685 349 L HA 0.368 4.729 4.340 0.036 0.000 0.233 349 L C 2.489 179.244 176.870 -0.192 0.000 1.173 349 L CA 0.863 55.535 54.840 -0.280 0.000 0.961 349 L CB 0.199 42.039 42.059 -0.365 0.000 1.217 349 L HN 0.500 nan 8.230 nan 0.000 0.478 350 G N -0.651 108.116 108.800 -0.055 0.000 2.448 350 G HA2 -0.174 3.808 3.960 0.036 0.000 0.219 350 G HA3 -0.174 3.808 3.960 0.036 0.000 0.219 350 G C 1.323 176.220 174.900 -0.005 0.000 1.127 350 G CA 0.456 45.572 45.100 0.026 0.000 0.766 350 G HN 0.383 nan 8.290 nan 0.000 0.552 351 L N 0.430 121.623 121.223 -0.049 0.000 2.808 351 L HA 0.420 4.781 4.340 0.036 0.000 0.246 351 L C 1.451 178.260 176.870 -0.102 0.000 1.153 351 L CA -0.570 54.247 54.840 -0.037 0.000 0.956 351 L CB 0.299 42.372 42.059 0.023 0.000 1.270 351 L HN 0.207 nan 8.230 nan 0.000 0.528 352 A N 0.745 123.472 122.820 -0.155 0.000 2.483 352 A HA 0.406 4.748 4.320 0.036 0.000 0.238 352 A C 0.107 177.610 177.584 -0.136 0.000 1.070 352 A CA 0.039 51.983 52.037 -0.156 0.000 0.770 352 A CB 0.403 19.291 19.000 -0.188 0.000 1.008 352 A HN 0.121 nan 8.150 nan 0.000 0.497 364 I N 0.574 121.137 120.570 -0.012 0.000 2.379 364 I HA 0.785 4.977 4.170 0.036 0.000 0.290 364 I C 1.482 177.576 176.117 -0.038 0.000 1.063 364 I CA 0.288 61.542 61.300 -0.077 0.000 1.351 364 I CB 0.463 38.438 38.000 -0.043 0.000 1.410 364 I HN 0.169 nan 8.210 nan 0.000 0.505 365 G N 2.827 111.595 108.800 -0.052 0.000 2.529 365 G HA2 0.352 4.334 3.960 0.036 0.000 0.277 365 G HA3 0.352 4.334 3.960 0.036 0.000 0.277 365 G C 0.862 175.770 174.900 0.014 0.000 1.383 365 G CA 0.456 45.549 45.100 -0.012 0.000 1.050 365 G HN 1.642 nan 8.290 nan 0.000 0.526 366 N N -0.564 118.160 118.700 0.039 0.000 2.270 366 N HA 0.081 4.843 4.740 0.036 0.000 0.198 366 N C 0.866 176.404 175.510 0.047 0.000 1.117 366 N CA -0.127 52.947 53.050 0.040 0.000 0.845 366 N CB -0.069 38.441 38.487 0.039 0.000 0.980 366 N HN 0.461 nan 8.380 nan 0.000 0.486 367 N N 1.583 120.315 118.700 0.053 0.000 2.447 367 N HA 0.087 4.849 4.740 0.036 0.000 0.263 367 N C -1.522 174.026 175.510 0.064 0.000 1.226 367 N CA -1.469 51.621 53.050 0.067 0.000 0.906 367 N CB 1.592 40.118 38.487 0.066 0.000 1.060 367 N HN 0.171 nan 8.380 nan 0.000 0.468 368 P HA -0.005 nan 4.420 nan 0.000 0.225 368 P C 0.229 177.579 177.300 0.084 0.000 1.156 368 P CA 0.682 63.823 63.100 0.068 0.000 0.787 368 P CB 0.084 31.822 31.700 0.063 0.000 0.802 369 R N 0.655 121.216 120.500 0.100 0.000 2.640 369 R HA 0.443 4.805 4.340 0.036 0.000 0.270 369 R C 0.383 176.753 176.300 0.117 0.000 1.024 369 R CA 0.733 56.904 56.100 0.119 0.000 1.085 369 R CB -1.582 28.801 30.300 0.138 0.000 0.963 369 R HN 0.211 nan 8.270 nan 0.000 0.426 370 V N 0.946 120.941 119.914 0.135 0.000 3.166 370 V HA 0.874 5.016 4.120 0.036 0.000 0.317 370 V C 1.125 177.322 176.094 0.172 0.000 1.136 370 V CA -0.692 61.699 62.300 0.151 0.000 1.035 370 V CB 1.796 33.718 31.823 0.165 0.000 1.110 370 V HN 1.266 nan 8.190 nan 0.000 0.450 371 G N 0.675 109.589 108.800 0.190 0.000 2.559 371 G HA2 0.420 4.402 3.960 0.036 0.000 0.235 371 G HA3 0.420 4.402 3.960 0.036 0.000 0.235 371 G C 0.278 175.308 174.900 0.216 0.000 1.266 371 G CA 0.684 45.913 45.100 0.216 0.000 0.847 371 G HN 0.978 nan 8.290 nan 0.000 0.583 372 T N 1.502 116.208 114.554 0.253 0.000 2.871 372 T HA 0.341 4.713 4.350 0.036 0.000 0.296 372 T C 1.895 176.727 174.700 0.220 0.000 0.998 372 T CA 0.448 62.703 62.100 0.259 0.000 1.162 372 T CB 0.958 70.049 68.868 0.371 0.000 0.947 372 T HN 0.809 nan 8.240 nan 0.000 0.536 373 K N 3.853 124.336 120.400 0.139 0.000 2.057 373 K HA -0.120 4.222 4.320 0.036 0.000 0.207 373 K C 2.176 178.764 176.600 -0.020 0.000 1.049 373 K CA 1.777 58.094 56.287 0.050 0.000 0.931 373 K CB -0.698 31.826 32.500 0.041 0.000 0.714 373 K HN 0.662 nan 8.250 nan 0.000 0.440 374 R N -1.526 118.958 120.500 -0.027 0.000 2.152 374 R HA -0.091 4.271 4.340 0.036 0.000 0.232 374 R C 0.996 177.218 176.300 -0.130 0.000 1.117 374 R CA 1.612 57.621 56.100 -0.151 0.000 0.981 374 R CB -0.161 29.984 30.300 -0.258 0.000 0.870 374 R HN 0.626 nan 8.270 nan 0.000 0.451 375 Y N -0.833 119.594 120.300 0.212 0.000 2.467 375 Y HA 0.268 4.839 4.550 0.035 0.000 0.250 375 Y C 0.336 176.451 175.900 0.358 0.000 1.155 375 Y CA -0.247 58.056 58.100 0.338 0.000 1.249 375 Y CB 0.378 39.021 38.460 0.305 0.000 1.146 375 Y HN -0.089 nan 8.280 nan 0.000 0.524 376 M N 0.897 120.656 119.600 0.265 0.000 2.238 376 M HA 0.263 4.765 4.480 0.036 0.000 0.350 376 M C 0.696 176.892 176.300 -0.172 0.000 1.321 376 M CA -0.201 55.148 55.300 0.080 0.000 1.097 376 M CB 0.569 33.135 32.600 -0.057 0.000 1.713 376 M HN 0.236 nan 8.290 nan 0.000 0.455 377 A N 5.722 128.309 122.820 -0.388 0.000 2.386 377 A HA 0.288 4.630 4.320 0.036 0.000 0.246 377 A C -1.757 175.365 177.584 -0.770 0.000 1.089 377 A CA -1.225 50.151 52.037 -1.102 0.000 0.790 377 A CB -0.448 18.185 19.000 -0.612 0.000 1.042 377 A HN 0.611 nan 8.150 nan 0.000 0.497 378 P HA -0.209 nan 4.420 nan 0.000 0.215 378 P C 1.270 178.401 177.300 -0.283 0.000 1.157 378 P CA 1.740 64.546 63.100 -0.489 0.000 0.874 378 P CB -0.001 31.452 31.700 -0.412 0.000 0.790 379 E N -0.165 119.893 120.200 -0.236 0.000 2.268 379 E HA -0.090 4.282 4.350 0.036 0.000 0.195 379 E C 1.737 178.293 176.600 -0.073 0.000 0.995 379 E CA 1.153 57.483 56.400 -0.116 0.000 0.836 379 E CB -1.240 28.416 29.700 -0.074 0.000 0.763 379 E HN 0.122 nan 8.360 nan 0.000 0.491 380 V N 1.411 121.269 119.914 -0.094 0.000 2.446 380 V HA -0.124 4.018 4.120 0.036 0.000 0.244 380 V C 2.553 178.668 176.094 0.035 0.000 1.039 380 V CA 0.964 63.260 62.300 -0.006 0.000 1.045 380 V CB -0.393 31.436 31.823 0.011 0.000 0.681 380 V HN 0.177 nan 8.190 nan 0.000 0.459 381 L N -0.284 120.868 121.223 -0.118 0.000 2.156 381 L HA -0.104 4.258 4.340 0.036 0.000 0.208 381 L C 2.152 179.060 176.870 0.063 0.000 1.095 381 L CA 1.205 55.923 54.840 -0.203 0.000 0.770 381 L CB -0.431 41.340 42.059 -0.479 0.000 0.914 381 L HN 0.325 nan 8.230 nan 0.000 0.439 382 D N 0.291 120.690 120.400 -0.001 0.000 2.269 382 D HA -0.146 4.515 4.640 0.036 0.000 0.208 382 D C 0.745 177.087 176.300 0.070 0.000 0.963 382 D CA 0.517 54.535 54.000 0.029 0.000 0.864 382 D CB 0.151 40.937 40.800 -0.023 0.000 0.936 382 D HN 0.195 nan 8.370 nan 0.000 0.505 383 E N -2.766 117.488 120.200 0.090 0.000 2.791 383 E HA -0.297 4.075 4.350 0.036 0.000 0.271 383 E C 0.804 177.422 176.600 0.031 0.000 1.044 383 E CA 0.630 57.074 56.400 0.073 0.000 0.814 383 E CB -1.459 28.282 29.700 0.069 0.000 1.400 383 E HN 0.489 nan 8.360 nan 0.000 0.423 384 Q N 0.040 119.847 119.800 0.012 0.000 2.319 384 Q HA 0.318 4.680 4.340 0.036 0.000 0.202 384 Q C 0.776 176.770 176.000 -0.010 0.000 0.896 384 Q CA 0.600 56.403 55.803 -0.001 0.000 0.942 384 Q CB 0.216 28.949 28.738 -0.010 0.000 1.083 384 Q HN 0.515 nan 8.270 nan 0.000 0.510 385 I N 1.280 121.839 120.570 -0.018 0.000 2.692 385 I HA 0.157 4.349 4.170 0.036 0.000 0.284 385 I C -0.116 175.964 176.117 -0.061 0.000 1.159 385 I CA -0.553 60.717 61.300 -0.050 0.000 1.423 385 I CB 1.011 38.961 38.000 -0.084 0.000 1.380 385 I HN 0.253 nan 8.210 nan 0.000 0.580 386 R N 5.147 125.599 120.500 -0.080 0.000 2.272 386 R HA 0.095 4.457 4.340 0.036 0.000 0.334 386 R C 1.141 177.359 176.300 -0.138 0.000 1.117 386 R CA 0.205 56.265 56.100 -0.067 0.000 0.966 386 R CB 0.242 30.524 30.300 -0.030 0.000 1.049 386 R HN 0.749 nan 8.270 nan 0.000 0.477 387 T N -2.248 112.271 114.554 -0.059 0.000 3.113 387 T HA -0.092 4.280 4.350 0.036 0.000 0.263 387 T C 0.687 175.463 174.700 0.126 0.000 1.143 387 T CA 0.703 62.817 62.100 0.023 0.000 1.090 387 T CB -0.111 68.836 68.868 0.131 0.000 0.922 387 T HN 0.511 nan 8.240 nan 0.000 0.521 388 D N -0.304 120.133 120.400 0.062 0.000 2.463 388 D HA 0.252 4.914 4.640 0.036 0.000 0.224 388 D C -0.203 176.141 176.300 0.074 0.000 1.174 388 D CA -0.790 53.264 54.000 0.090 0.000 0.829 388 D CB -0.754 40.081 40.800 0.059 0.000 0.993 388 D HN 0.369 nan 8.370 nan 0.000 0.497 389 C N 0.344 119.662 119.300 0.031 0.000 2.364 389 C HA 0.477 4.959 4.460 0.036 0.000 0.324 389 C C 1.057 176.055 174.990 0.013 0.000 1.234 389 C CA -1.002 58.023 59.018 0.013 0.000 1.417 389 C CB -0.739 26.980 27.740 -0.034 0.000 2.101 389 C HN 0.370 nan 8.230 nan 0.000 0.466 390 F N 3.246 123.167 119.950 -0.047 0.000 2.146 390 F HA -0.007 4.541 4.527 0.035 0.000 0.298 390 F C 2.118 177.795 175.800 -0.206 0.000 1.096 390 F CA 1.802 59.793 58.000 -0.016 0.000 1.275 390 F CB 0.020 38.981 39.000 -0.065 0.000 1.008 390 F HN 0.722 nan 8.300 nan 0.000 0.480 391 E N 0.304 120.250 120.200 -0.424 0.000 2.097 391 E HA -0.197 4.174 4.350 0.036 0.000 0.196 391 E C 2.391 178.267 176.600 -1.207 0.000 1.000 391 E CA 1.474 57.296 56.400 -0.963 0.000 0.804 391 E CB -0.543 28.561 29.700 -0.993 0.000 0.740 391 E HN 0.394 nan 8.360 nan 0.000 0.454 392 S N 0.363 115.679 115.700 -0.639 0.000 2.372 392 S HA -0.201 4.291 4.470 0.036 0.000 0.227 392 S C 1.887 176.306 174.600 -0.303 0.000 1.044 392 S CA 1.479 59.523 58.200 -0.260 0.000 1.050 392 S CB -0.499 62.516 63.200 -0.308 0.000 0.901 392 S HN 0.327 nan 8.310 nan 0.000 0.447 393 Y N 1.643 121.755 120.300 -0.312 0.000 2.242 393 Y HA -0.005 4.568 4.550 0.038 0.000 0.291 393 Y C 2.327 178.024 175.900 -0.339 0.000 1.137 393 Y CA 0.590 58.528 58.100 -0.270 0.000 1.181 393 Y CB -0.363 37.913 38.460 -0.307 0.000 0.989 393 Y HN 0.160 nan 8.280 nan 0.000 0.527 394 K N -0.987 119.087 120.400 -0.543 0.000 2.057 394 K HA -0.205 4.137 4.320 0.036 0.000 0.207 394 K C 1.782 178.323 176.600 -0.098 0.000 1.049 394 K CA 1.429 57.362 56.287 -0.590 0.000 0.931 394 K CB -0.370 31.544 32.500 -0.978 0.000 0.714 394 K HN 0.349 nan 8.250 nan 0.000 0.440 395 W N 0.994 122.263 121.300 -0.052 0.000 2.425 395 W HA -0.092 4.590 4.660 0.036 0.000 0.277 395 W C 2.344 178.946 176.519 0.137 0.000 1.231 395 W CA 1.568 58.940 57.345 0.045 0.000 1.248 395 W CB -1.101 28.364 29.460 0.008 0.000 1.117 395 W HN 0.256 nan 8.180 nan 0.000 0.568 396 T N -2.935 111.805 114.554 0.309 0.000 2.942 396 T HA -0.109 4.263 4.350 0.036 0.000 0.265 396 T C 1.324 176.247 174.700 0.371 0.000 1.062 396 T CA 1.341 63.627 62.100 0.310 0.000 1.139 396 T CB -0.277 68.727 68.868 0.226 0.000 0.883 396 T HN -0.195 nan 8.240 nan 0.000 0.468 397 D N 1.508 122.089 120.400 0.302 0.000 2.123 397 D HA -0.034 4.628 4.640 0.036 0.000 0.196 397 D C 2.091 178.522 176.300 0.219 0.000 0.992 397 D CA 0.728 54.887 54.000 0.265 0.000 0.833 397 D CB -0.206 40.763 40.800 0.282 0.000 0.954 397 D HN 0.322 nan 8.370 nan 0.000 0.455 398 I N 0.362 121.092 120.570 0.266 0.000 2.142 398 I HA -0.228 3.964 4.170 0.036 0.000 0.240 398 I C 2.430 178.777 176.117 0.383 0.000 1.078 398 I CA 0.762 62.202 61.300 0.234 0.000 1.343 398 I CB -1.289 36.862 38.000 0.252 0.000 1.046 398 I HN 0.311 nan 8.210 nan 0.000 0.405 399 W N 2.620 124.101 121.300 0.301 0.000 2.289 399 W HA -0.360 4.321 4.660 0.035 0.000 0.331 399 W C 2.592 179.388 176.519 0.462 0.000 1.283 399 W CA 2.981 60.566 57.345 0.400 0.000 1.252 399 W CB -0.503 29.160 29.460 0.339 0.000 1.153 399 W HN 0.189 nan 8.180 nan 0.000 0.467 400 A N -0.036 123.177 122.820 0.654 0.000 1.978 400 A HA -0.259 4.083 4.320 0.036 0.000 0.220 400 A C 1.944 179.799 177.584 0.451 0.000 1.170 400 A CA 1.798 54.169 52.037 0.557 0.000 0.636 400 A CB -1.556 17.762 19.000 0.531 0.000 0.810 400 A HN 0.475 nan 8.150 nan 0.000 0.448 401 F N 0.919 120.981 119.950 0.188 0.000 2.102 401 F HA -0.004 4.544 4.527 0.036 0.000 0.298 401 F C 2.366 178.262 175.800 0.161 0.000 1.105 401 F CA 1.535 59.577 58.000 0.070 0.000 1.239 401 F CB -0.648 38.201 39.000 -0.252 0.000 0.991 401 F HN 0.232 nan 8.300 nan 0.000 0.474 402 G N 1.021 110.017 108.800 0.327 0.000 2.469 402 G HA2 -0.268 3.714 3.960 0.036 0.000 0.219 402 G HA3 -0.268 3.714 3.960 0.036 0.000 0.219 402 G C 1.710 176.887 174.900 0.462 0.000 1.150 402 G CA 1.307 46.538 45.100 0.220 0.000 0.763 402 G HN 0.432 nan 8.290 nan 0.000 0.561 403 L N 0.227 121.714 121.223 0.440 0.000 2.083 403 L HA -0.073 4.288 4.340 0.036 0.000 0.209 403 L C 2.960 180.057 176.870 0.378 0.000 1.083 403 L CA 0.532 55.573 54.840 0.336 0.000 0.752 403 L CB -0.670 41.595 42.059 0.344 0.000 0.899 403 L HN 0.107 nan 8.230 nan 0.000 0.433 404 V N 0.162 120.223 119.914 0.245 0.000 2.427 404 V HA -0.248 3.894 4.120 0.036 0.000 0.248 404 V C 2.487 178.608 176.094 0.044 0.000 1.051 404 V CA 1.310 63.682 62.300 0.120 0.000 1.048 404 V CB -0.303 31.518 31.823 -0.003 0.000 0.666 404 V HN 0.338 nan 8.190 nan 0.000 0.456 405 L N -1.454 119.743 121.223 -0.043 0.000 2.012 405 L HA -0.233 4.129 4.340 0.036 0.000 0.210 405 L C 2.341 179.279 176.870 0.113 0.000 1.073 405 L CA 2.367 57.191 54.840 -0.027 0.000 0.748 405 L CB -0.578 41.460 42.059 -0.035 0.000 0.891 405 L HN 0.523 nan 8.230 nan 0.000 0.431 406 W N 1.540 122.883 121.300 0.071 0.000 2.302 406 W HA -0.280 4.401 4.660 0.035 0.000 0.320 406 W C 2.471 178.991 176.519 0.001 0.000 1.241 406 W CA 2.179 59.569 57.345 0.076 0.000 1.264 406 W CB -0.149 29.378 29.460 0.112 0.000 1.154 406 W HN 0.127 nan 8.180 nan 0.000 0.483 407 E N -0.183 120.164 120.200 0.244 0.000 2.085 407 E HA -0.272 4.100 4.350 0.036 0.000 0.194 407 E C 2.106 178.667 176.600 -0.064 0.000 0.994 407 E CA 1.948 58.383 56.400 0.059 0.000 0.801 407 E CB -0.550 29.327 29.700 0.296 0.000 0.743 407 E HN 0.412 nan 8.360 nan 0.000 0.453 408 I N 1.019 121.578 120.570 -0.017 0.000 2.202 408 I HA -0.251 3.941 4.170 0.036 0.000 0.242 408 I C 2.613 178.665 176.117 -0.109 0.000 1.091 408 I CA 0.896 62.176 61.300 -0.034 0.000 1.368 408 I CB -0.370 37.621 38.000 -0.014 0.000 1.058 408 I HN 0.077 nan 8.210 nan 0.000 0.410 409 A N 0.962 123.692 122.820 -0.151 0.000 1.883 409 A HA -0.278 4.063 4.320 0.036 0.000 0.217 409 A C 2.430 179.842 177.584 -0.287 0.000 1.186 409 A CA 2.035 53.960 52.037 -0.187 0.000 0.624 409 A CB -0.769 18.129 19.000 -0.169 0.000 0.822 409 A HN 0.379 nan 8.150 nan 0.000 0.444 410 R N -1.133 119.067 120.500 -0.501 0.000 2.139 410 R HA -0.146 4.216 4.340 0.036 0.000 0.243 410 R C 1.869 177.967 176.300 -0.336 0.000 1.145 410 R CA 1.826 57.587 56.100 -0.564 0.000 0.976 410 R CB -0.120 29.609 30.300 -0.952 0.000 0.866 410 R HN 0.305 nan 8.270 nan 0.000 0.449 411 R N 0.063 120.415 120.500 -0.247 0.000 2.359 411 R HA 0.133 4.495 4.340 0.036 0.000 0.231 411 R C -0.407 175.820 176.300 -0.121 0.000 0.913 411 R CA 0.274 56.280 56.100 -0.157 0.000 1.075 411 R CB 0.315 30.556 30.300 -0.097 0.000 1.087 411 R HN 0.161 nan 8.270 nan 0.000 0.515 418 V N 7.180 127.054 119.914 -0.066 0.000 2.334 418 V HA 0.366 4.508 4.120 0.036 0.000 0.267 418 V C 0.636 176.671 176.094 -0.099 0.000 1.040 418 V CA -0.082 62.166 62.300 -0.087 0.000 0.866 418 V CB 0.833 32.605 31.823 -0.085 0.000 1.019 418 V HN 0.607 nan 8.190 nan 0.000 0.468 419 E N 4.137 124.262 120.200 -0.126 0.000 2.418 419 E HA 0.162 4.534 4.350 0.036 0.000 0.261 419 E C 0.456 176.970 176.600 -0.142 0.000 1.070 419 E CA 0.770 57.088 56.400 -0.136 0.000 0.931 419 E CB 0.512 30.099 29.700 -0.189 0.000 0.954 419 E HN 0.898 nan 8.360 nan 0.000 0.439 420 D N 1.357 121.685 120.400 -0.121 0.000 2.382 420 D HA 0.060 4.721 4.640 0.036 0.000 0.240 420 D C -0.158 176.056 176.300 -0.144 0.000 1.146 420 D CA -0.169 53.771 54.000 -0.100 0.000 0.897 420 D CB 0.172 40.933 40.800 -0.064 0.000 1.197 420 D HN 0.432 nan 8.370 nan 0.000 0.432 421 Y N 0.474 120.650 120.300 -0.206 0.000 2.620 421 Y HA 0.409 4.981 4.550 0.037 0.000 0.330 421 Y C 0.770 176.530 175.900 -0.233 0.000 1.186 421 Y CA 0.953 58.912 58.100 -0.236 0.000 1.467 421 Y CB 0.091 38.403 38.460 -0.245 0.000 1.262 421 Y HN 0.841 nan 8.280 nan 0.000 0.550 422 R N 6.528 126.370 120.500 -1.098 0.000 2.725 422 R HA 0.619 4.981 4.340 0.036 0.000 0.277 422 R C -3.239 172.536 176.300 -0.875 0.000 0.987 422 R CA -1.770 53.800 56.100 -0.884 0.000 0.901 422 R CB 0.511 30.119 30.300 -1.154 0.000 1.207 422 R HN 0.595 nan 8.270 nan 0.000 0.463 423 P HA 0.349 nan 4.420 nan 0.000 0.276 423 P C -2.695 174.651 177.300 0.075 0.000 1.252 423 P CA -1.712 61.409 63.100 0.034 0.000 0.802 423 P CB 0.218 32.050 31.700 0.221 0.000 1.035 424 P HA 0.055 nan 4.420 nan 0.000 0.266 424 P C -0.270 176.857 177.300 -0.288 0.000 1.195 424 P CA 0.454 63.234 63.100 -0.534 0.000 0.768 424 P CB -0.354 31.066 31.700 -0.466 0.000 0.838 425 F N -0.349 119.369 119.950 -0.387 0.000 3.034 425 F HA -0.271 4.278 4.527 0.036 0.000 0.286 425 F C 1.445 177.186 175.800 -0.099 0.000 0.804 425 F CA 0.820 58.675 58.000 -0.242 0.000 1.161 425 F CB -3.073 35.789 39.000 -0.230 0.000 1.317 425 F HN 0.468 nan 8.300 nan 0.000 0.453 426 Y N 0.945 121.214 120.300 -0.053 0.000 2.298 426 Y HA -0.200 4.371 4.550 0.036 0.000 0.287 426 Y C 1.956 177.864 175.900 0.013 0.000 1.164 426 Y CA 1.478 59.582 58.100 0.006 0.000 1.229 426 Y CB -0.442 38.030 38.460 0.020 0.000 0.977 426 Y HN 0.346 nan 8.280 nan 0.000 0.538 427 D N 1.018 121.029 120.400 -0.648 0.000 2.350 427 D HA -0.073 4.589 4.640 0.036 0.000 0.213 427 D C 1.430 177.586 176.300 -0.241 0.000 1.031 427 D CA 1.043 54.686 54.000 -0.595 0.000 0.861 427 D CB -0.084 40.302 40.800 -0.691 0.000 0.926 427 D HN 0.513 nan 8.370 nan 0.000 0.520 428 V N -2.087 117.753 119.914 -0.123 0.000 3.485 428 V HA 0.322 4.464 4.120 0.036 0.000 0.280 428 V C 0.234 176.295 176.094 -0.055 0.000 1.495 428 V CA 0.339 62.599 62.300 -0.067 0.000 1.018 428 V CB 0.394 32.202 31.823 -0.026 0.000 0.818 428 V HN 0.078 nan 8.190 nan 0.000 0.436 429 V N -2.207 117.685 119.914 -0.036 0.000 3.007 429 V HA 0.812 4.954 4.120 0.036 0.000 0.311 429 V C -2.630 173.460 176.094 -0.006 0.000 1.120 429 V CA -1.829 60.449 62.300 -0.037 0.000 0.980 429 V CB 1.289 33.072 31.823 -0.067 0.000 1.033 429 V HN 0.195 nan 8.190 nan 0.000 0.429 430 P HA 0.283 nan 4.420 nan 0.000 0.273 430 P C 0.171 177.493 177.300 0.036 0.000 1.250 430 P CA 0.376 63.487 63.100 0.017 0.000 0.793 430 P CB 0.435 32.142 31.700 0.012 0.000 1.011 431 N N -1.336 117.396 118.700 0.053 0.000 2.597 431 N HA 0.366 5.128 4.740 0.036 0.000 0.269 431 N C 0.354 175.899 175.510 0.059 0.000 1.204 431 N CA 0.254 53.347 53.050 0.071 0.000 0.947 431 N CB -0.913 37.630 38.487 0.093 0.000 1.258 431 N HN 0.706 nan 8.380 nan 0.000 0.508 432 D N 0.735 121.162 120.400 0.044 0.000 2.945 432 D HA 0.388 5.050 4.640 0.036 0.000 0.340 432 D C -2.669 173.653 176.300 0.037 0.000 1.240 432 D CA -0.881 53.144 54.000 0.041 0.000 0.749 432 D CB -0.167 40.654 40.800 0.036 0.000 1.217 432 D HN 0.305 nan 8.370 nan 0.000 0.514 433 P HA 0.131 nan 4.420 nan 0.000 0.258 433 P C 0.121 177.443 177.300 0.036 0.000 1.136 433 P CA 0.806 63.921 63.100 0.024 0.000 0.761 433 P CB 0.512 32.234 31.700 0.036 0.000 0.724 434 S N 1.508 117.221 115.700 0.023 0.000 2.661 434 S HA 0.477 4.968 4.470 0.036 0.000 0.285 434 S C 0.374 175.012 174.600 0.063 0.000 1.138 434 S CA -0.801 57.437 58.200 0.063 0.000 0.855 434 S CB 1.141 64.378 63.200 0.060 0.000 1.136 434 S HN 0.258 nan 8.310 nan 0.000 0.484 435 F N 1.563 121.503 119.950 -0.017 0.000 2.098 435 F HA 0.130 4.678 4.527 0.035 0.000 0.294 435 F C 2.930 178.703 175.800 -0.046 0.000 1.107 435 F CA 2.284 60.268 58.000 -0.026 0.000 1.234 435 F CB -0.813 38.179 39.000 -0.013 0.000 1.002 435 F HN 0.866 nan 8.300 nan 0.000 0.472 436 E N 0.123 120.467 120.200 0.239 0.000 2.106 436 E HA -0.208 4.163 4.350 0.036 0.000 0.192 436 E C 1.720 178.318 176.600 -0.004 0.000 0.984 436 E CA 1.672 58.154 56.400 0.137 0.000 0.806 436 E CB -1.128 28.637 29.700 0.108 0.000 0.750 436 E HN 0.488 nan 8.360 nan 0.000 0.458 437 D N -0.058 120.324 120.400 -0.030 0.000 2.104 437 D HA -0.146 4.516 4.640 0.036 0.000 0.194 437 D C 2.012 178.215 176.300 -0.162 0.000 0.994 437 D CA 1.557 55.510 54.000 -0.079 0.000 0.830 437 D CB -0.139 40.621 40.800 -0.067 0.000 0.959 437 D HN 0.311 nan 8.370 nan 0.000 0.452 438 M N 0.468 119.931 119.600 -0.228 0.000 2.156 438 M HA -0.063 4.438 4.480 0.036 0.000 0.264 438 M C 2.078 178.168 176.300 -0.350 0.000 1.067 438 M CA 0.870 55.956 55.300 -0.356 0.000 1.131 438 M CB -0.859 31.497 32.600 -0.407 0.000 1.368 438 M HN -0.029 nan 8.290 nan 0.000 0.416 439 K N 0.758 120.961 120.400 -0.329 0.000 2.044 439 K HA -0.238 4.103 4.320 0.036 0.000 0.210 439 K C 2.121 178.629 176.600 -0.155 0.000 1.049 439 K CA 1.745 57.889 56.287 -0.238 0.000 0.927 439 K CB -0.100 32.341 32.500 -0.098 0.000 0.713 439 K HN 0.243 nan 8.250 nan 0.000 0.443 440 K N 0.321 120.647 120.400 -0.123 0.000 2.026 440 K HA -0.116 4.225 4.320 0.036 0.000 0.208 440 K C 1.938 178.468 176.600 -0.115 0.000 1.048 440 K CA 1.400 57.631 56.287 -0.093 0.000 0.929 440 K CB 0.016 32.474 32.500 -0.071 0.000 0.713 440 K HN -0.023 nan 8.250 nan 0.000 0.439 441 V N 0.613 120.426 119.914 -0.167 0.000 2.323 441 V HA -0.182 3.960 4.120 0.036 0.000 0.244 441 V C 2.264 178.252 176.094 -0.177 0.000 1.041 441 V CA 1.451 63.642 62.300 -0.181 0.000 1.025 441 V CB 0.124 31.781 31.823 -0.276 0.000 0.656 441 V HN 0.191 nan 8.190 nan 0.000 0.451 442 V N -1.562 118.202 119.914 -0.249 0.000 2.535 442 V HA -0.140 4.002 4.120 0.036 0.000 0.246 442 V C 2.213 178.236 176.094 -0.119 0.000 1.045 442 V CA 1.788 63.980 62.300 -0.179 0.000 1.058 442 V CB -0.031 31.631 31.823 -0.269 0.000 0.689 442 V HN 0.614 nan 8.190 nan 0.000 0.461 443 C N -1.481 117.736 119.300 -0.138 0.000 2.543 443 C HA 0.131 4.613 4.460 0.036 0.000 0.289 443 C C 2.635 177.585 174.990 -0.067 0.000 1.368 443 C CA 0.125 59.081 59.018 -0.102 0.000 1.778 443 C CB -0.105 27.570 27.740 -0.108 0.000 2.155 443 C HN 0.338 nan 8.230 nan 0.000 0.529 444 V N 1.841 121.716 119.914 -0.065 0.000 2.270 444 V HA -0.161 3.981 4.120 0.036 0.000 0.245 444 V C 1.790 177.860 176.094 -0.040 0.000 1.043 444 V CA 2.275 64.548 62.300 -0.045 0.000 1.014 444 V CB -0.631 31.167 31.823 -0.041 0.000 0.645 444 V HN 0.470 nan 8.190 nan 0.000 0.447 445 D N -0.301 120.071 120.400 -0.046 0.000 2.355 445 D HA 0.136 4.798 4.640 0.036 0.000 0.218 445 D C 1.622 177.909 176.300 -0.022 0.000 1.004 445 D CA 1.037 55.016 54.000 -0.034 0.000 0.880 445 D CB -0.279 40.497 40.800 -0.039 0.000 0.911 445 D HN 0.583 nan 8.370 nan 0.000 0.528 446 Q N -1.387 118.401 119.800 -0.021 0.000 2.457 446 Q HA -0.206 4.155 4.340 0.036 0.000 0.283 446 Q C 0.492 176.511 176.000 0.032 0.000 1.234 446 Q CA 1.627 57.432 55.803 0.004 0.000 0.877 446 Q CB -2.916 25.820 28.738 -0.003 0.000 1.250 446 Q HN 0.667 nan 8.270 nan 0.000 0.481 447 Q N -0.214 119.610 119.800 0.040 0.000 2.299 447 Q HA 0.762 5.124 4.340 0.036 0.000 0.246 447 Q C 0.636 176.721 176.000 0.141 0.000 0.935 447 Q CA 0.287 56.131 55.803 0.068 0.000 0.887 447 Q CB 0.982 29.767 28.738 0.077 0.000 1.223 447 Q HN 1.903 nan 8.270 nan 0.000 0.439 448 T N -0.385 114.146 114.554 -0.037 0.000 2.906 448 T HA 0.785 5.157 4.350 0.036 0.000 0.295 448 T C -2.324 171.968 174.700 -0.680 0.000 1.075 448 T CA -1.449 60.423 62.100 -0.380 0.000 1.005 448 T CB 1.107 69.702 68.868 -0.456 0.000 1.136 448 T HN 0.586 nan 8.240 nan 0.000 0.498 465 A N -0.413 122.387 122.820 -0.034 0.000 1.883 465 A HA -0.196 4.145 4.320 0.036 0.000 0.217 465 A C 2.129 179.669 177.584 -0.072 0.000 1.186 465 A CA 2.613 54.634 52.037 -0.027 0.000 0.624 465 A CB -0.401 18.602 19.000 0.006 0.000 0.822 465 A HN 1.031 nan 8.150 nan 0.000 0.444 466 Q N -0.679 119.086 119.800 -0.059 0.000 2.119 466 Q HA -0.024 4.337 4.340 0.036 0.000 0.201 466 Q C 1.990 177.922 176.000 -0.114 0.000 0.972 466 Q CA 1.936 57.700 55.803 -0.065 0.000 0.847 466 Q CB -0.388 28.328 28.738 -0.037 0.000 0.903 466 Q HN 0.670 nan 8.270 nan 0.000 0.433 467 M N -1.067 118.464 119.600 -0.116 0.000 2.175 467 M HA -0.138 4.364 4.480 0.036 0.000 0.264 467 M C 2.066 178.196 176.300 -0.283 0.000 1.063 467 M CA 1.289 56.507 55.300 -0.137 0.000 1.119 467 M CB -0.098 32.460 32.600 -0.069 0.000 1.377 467 M HN 0.326 nan 8.290 nan 0.000 0.415 468 M N -0.857 118.502 119.600 -0.400 0.000 2.065 468 M HA -0.281 4.221 4.480 0.036 0.000 0.259 468 M C 2.236 177.684 176.300 -1.421 0.000 1.069 468 M CA 1.808 56.541 55.300 -0.945 0.000 1.110 468 M CB -0.429 31.712 32.600 -0.766 0.000 1.328 468 M HN 0.170 nan 8.290 nan 0.000 0.405 469 R N 0.491 120.571 120.500 -0.700 0.000 2.139 469 R HA -0.182 4.180 4.340 0.036 0.000 0.243 469 R C 1.320 177.498 176.300 -0.202 0.000 1.145 469 R CA 1.732 57.646 56.100 -0.309 0.000 0.976 469 R CB -0.084 30.176 30.300 -0.067 0.000 0.866 469 R HN 0.474 nan 8.270 nan 0.000 0.449 470 E N -1.157 118.908 120.200 -0.224 0.000 2.479 470 E HA -0.029 4.343 4.350 0.036 0.000 0.193 470 E C 1.294 177.848 176.600 -0.077 0.000 1.049 470 E CA 0.068 56.423 56.400 -0.076 0.000 0.870 470 E CB 0.374 30.037 29.700 -0.062 0.000 0.944 470 E HN 0.411 nan 8.360 nan 0.000 0.492 471 C N 0.155 119.302 119.300 -0.254 0.000 2.563 471 C HA 0.042 4.523 4.460 0.036 0.000 0.268 471 C C 1.131 176.194 174.990 0.121 0.000 1.365 471 C CA -0.329 58.616 59.018 -0.122 0.000 1.754 471 C CB -0.559 27.035 27.740 -0.244 0.000 1.932 471 C HN 0.586 nan 8.230 nan 0.000 0.536 472 W N -1.046 120.303 121.300 0.081 0.000 3.123 472 W HA 0.352 5.034 4.660 0.036 0.000 0.383 472 W C 0.445 177.157 176.519 0.322 0.000 1.102 472 W CA -1.479 55.911 57.345 0.075 0.000 1.865 472 W CB -1.385 27.937 29.460 -0.230 0.000 1.111 472 W HN 0.250 nan 8.180 nan 0.000 0.621 473 Y N 3.995 124.486 120.300 0.318 0.000 2.721 473 Y HA 0.022 4.594 4.550 0.036 0.000 0.329 473 Y C -1.060 174.976 175.900 0.226 0.000 1.211 473 Y CA -1.009 57.215 58.100 0.207 0.000 1.512 473 Y CB 0.581 39.086 38.460 0.075 0.000 1.249 473 Y HN -0.201 nan 8.280 nan 0.000 0.549 474 P HA -0.191 nan 4.420 nan 0.000 0.216 474 P C -0.379 177.021 177.300 0.167 0.000 1.150 474 P CA 1.524 64.707 63.100 0.138 0.000 0.837 474 P CB 0.060 31.756 31.700 -0.008 0.000 0.786 475 N N -0.135 118.774 118.700 0.349 0.000 2.399 475 N HA 0.043 4.805 4.740 0.036 0.000 0.259 475 N C -1.806 173.669 175.510 -0.059 0.000 1.160 475 N CA -1.995 51.146 53.050 0.152 0.000 0.946 475 N CB 0.205 38.803 38.487 0.185 0.000 1.156 475 N HN -0.107 nan 8.380 nan 0.000 0.489 476 P HA -0.158 nan 4.420 nan 0.000 0.216 476 P C 0.812 177.360 177.300 -1.253 0.000 1.150 476 P CA 1.413 64.231 63.100 -0.470 0.000 0.843 476 P CB 0.070 31.587 31.700 -0.305 0.000 0.787 477 S N -1.112 113.768 115.700 -1.365 0.000 2.515 477 S HA 0.081 4.572 4.470 0.036 0.000 0.231 477 S C 1.913 176.114 174.600 -0.664 0.000 0.987 477 S CA 0.717 58.092 58.200 -1.376 0.000 0.936 477 S CB -0.969 61.713 63.200 -0.863 0.000 0.766 477 S HN 0.114 nan 8.310 nan 0.000 0.528 478 A N 1.392 123.839 122.820 -0.622 0.000 2.167 478 A HA 0.210 4.552 4.320 0.036 0.000 0.214 478 A C 1.218 178.568 177.584 -0.391 0.000 1.151 478 A CA -0.136 51.522 52.037 -0.633 0.000 0.735 478 A CB -0.179 17.968 19.000 -1.422 0.000 0.802 478 A HN 0.463 nan 8.150 nan 0.000 0.467 479 R N -0.459 119.878 120.500 -0.272 0.000 2.582 479 R HA 0.461 4.823 4.340 0.036 0.000 0.271 479 R C -0.416 175.882 176.300 -0.003 0.000 1.078 479 R CA -0.510 55.553 56.100 -0.062 0.000 1.127 479 R CB 0.481 30.814 30.300 0.056 0.000 1.038 479 R HN 0.309 nan 8.270 nan 0.000 0.500 480 L N 1.367 122.594 121.223 0.007 0.000 2.467 480 L HA 0.062 4.424 4.340 0.036 0.000 0.270 480 L C 1.115 178.011 176.870 0.045 0.000 1.205 480 L CA 0.050 54.892 54.840 0.003 0.000 0.828 480 L CB 0.440 42.474 42.059 -0.042 0.000 1.101 480 L HN 0.776 nan 8.230 nan 0.000 0.479 481 T N -1.029 113.545 114.554 0.032 0.000 2.847 481 T HA 0.382 4.754 4.350 0.036 0.000 0.279 481 T C 1.034 175.676 174.700 -0.097 0.000 0.984 481 T CA -0.234 61.885 62.100 0.032 0.000 0.988 481 T CB 1.561 70.457 68.868 0.047 0.000 1.040 481 T HN 0.636 nan 8.240 nan 0.000 0.528 482 A N 0.724 123.446 122.820 -0.163 0.000 1.933 482 A HA 0.034 4.375 4.320 0.036 0.000 0.218 482 A C 2.138 179.580 177.584 -0.237 0.000 1.175 482 A CA 1.424 53.246 52.037 -0.357 0.000 0.628 482 A CB -1.029 17.659 19.000 -0.519 0.000 0.814 482 A HN 0.824 nan 8.150 nan 0.000 0.444 483 L N -0.321 120.827 121.223 -0.125 0.000 2.012 483 L HA -0.130 4.231 4.340 0.036 0.000 0.210 483 L C 2.365 179.194 176.870 -0.068 0.000 1.073 483 L CA 2.475 57.271 54.840 -0.074 0.000 0.748 483 L CB -0.657 41.384 42.059 -0.029 0.000 0.891 483 L HN 0.363 nan 8.230 nan 0.000 0.431 484 R N -0.312 120.149 120.500 -0.064 0.000 2.092 484 R HA -0.063 4.299 4.340 0.036 0.000 0.231 484 R C 2.167 178.425 176.300 -0.070 0.000 1.119 484 R CA 1.774 57.843 56.100 -0.052 0.000 0.970 484 R CB -0.546 29.732 30.300 -0.037 0.000 0.864 484 R HN 0.526 nan 8.270 nan 0.000 0.440 485 I N 0.560 121.059 120.570 -0.119 0.000 2.142 485 I HA -0.274 3.918 4.170 0.036 0.000 0.240 485 I C 2.708 178.772 176.117 -0.088 0.000 1.078 485 I CA 1.907 63.130 61.300 -0.129 0.000 1.343 485 I CB -0.629 37.206 38.000 -0.275 0.000 1.046 485 I HN 0.306 nan 8.210 nan 0.000 0.405 486 K N 1.454 121.787 120.400 -0.112 0.000 2.032 486 K HA -0.293 4.049 4.320 0.036 0.000 0.218 486 K C 2.040 178.625 176.600 -0.024 0.000 1.054 486 K CA 2.345 58.600 56.287 -0.053 0.000 0.941 486 K CB -1.226 31.242 32.500 -0.053 0.000 0.720 486 K HN 0.384 nan 8.250 nan 0.000 0.449 487 K N -0.297 120.085 120.400 -0.029 0.000 2.032 487 K HA -0.097 4.245 4.320 0.036 0.000 0.209 487 K C 2.614 179.205 176.600 -0.014 0.000 1.048 487 K CA 1.827 58.105 56.287 -0.016 0.000 0.927 487 K CB -0.396 32.095 32.500 -0.016 0.000 0.712 487 K HN 0.495 nan 8.250 nan 0.000 0.441 488 T N 1.418 115.960 114.554 -0.020 0.000 2.803 488 T HA -0.164 4.208 4.350 0.036 0.000 0.269 488 T C 2.249 176.942 174.700 -0.011 0.000 1.052 488 T CA 1.605 63.695 62.100 -0.017 0.000 1.136 488 T CB -0.690 68.164 68.868 -0.022 0.000 0.864 488 T HN 0.284 nan 8.240 nan 0.000 0.467 489 L N 0.907 122.127 121.223 -0.004 0.000 2.017 489 L HA -0.011 4.351 4.340 0.036 0.000 0.208 489 L C 2.448 179.314 176.870 -0.006 0.000 1.073 489 L CA 2.243 57.085 54.840 0.002 0.000 0.745 489 L CB -1.762 40.310 42.059 0.022 0.000 0.894 489 L HN 0.344 nan 8.230 nan 0.000 0.432 490 Q N 0.091 119.889 119.800 -0.003 0.000 2.500 490 Q HA -0.038 4.324 4.340 0.036 0.000 0.213 490 Q C 2.455 178.449 176.000 -0.009 0.000 0.974 490 Q CA 1.393 57.195 55.803 -0.003 0.000 0.918 490 Q CB -0.394 28.346 28.738 0.004 0.000 0.980 490 Q HN 0.843 nan 8.270 nan 0.000 0.505 491 K N 0.463 120.855 120.400 -0.013 0.000 2.365 491 K HA 0.112 4.454 4.320 0.036 0.000 0.197 491 K C 0.794 177.377 176.600 -0.028 0.000 1.042 491 K CA 0.685 56.962 56.287 -0.017 0.000 0.987 491 K CB -0.131 32.360 32.500 -0.015 0.000 0.779 491 K HN 0.188 nan 8.250 nan 0.000 0.484 492 I N 0.000 120.548 120.570 -0.036 0.000 2.984 492 I HA 0.000 4.192 4.170 0.036 0.000 0.288 492 I CA 0.000 61.265 61.300 -0.059 0.000 1.566 492 I CB 0.000 37.969 38.000 -0.052 0.000 1.214 492 I HN 0.000 nan 8.210 nan 0.000 0.494