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 1ej9_1_A DATA FIRST_RESID 203 DATA SEQUENCE WKWWEEERYP EGIKWKFLEH KGPVFAPPYE PLPENVKFYY DGKVMKLSPK DATA SEQUENCE AEEVATFFAK MLDHEYTTKE IFRKNFFKDW RKEMTNEEKN IITNLSKCDF DATA SEQUENCE TQMSQYFKAQ TEARKQMSKE EKLKIKEENE KLLKEYGFCI MDNHKERIAN DATA SEQUENCE FKIEPPGLFR GRGNHPKMGM LKRRIMPEDI IINCSKDAKV PSPPPGHKWK DATA SEQUENCE EVRHDNKVTW LVSWTENIQG SIKYIMLNPS SRIKGEKDWQ KYETARRLKK DATA SEQUENCE CVDKIRNQYR EDWKSKEMKV RQRAVALYFI DKLALRAGNE KEEGETADTV DATA SEQUENCE GCCSLRVEHI NLHPELDGQE YVVEFDFLGK DSIRYYNKVP VEKRVFKNLQ DATA SEQUENCE LFMENKQPED DLFDRLNTGI LNKHLQDLME GLTAKVFRTY NASITLQQQL DATA SEQUENCE KELTAPDENI PAKILSYNRA NRAVAILCNH QXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XIALGTSKLN FLDPRITVAW CKKWGVPIEK IYNKTQREKF DATA SEQUENCE AWAIDMADED YEF 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 203 W HA 0.000 nan 4.660 nan 0.000 0.303 203 W C 0.000 176.210 176.519 -0.514 0.000 1.175 203 W CA 0.000 57.220 57.345 -0.208 0.000 1.226 203 W CB 0.000 29.316 29.460 -0.241 0.000 1.126 204 K N 6.465 126.243 120.400 -1.036 0.000 2.146 204 K HA -0.023 4.298 4.320 0.001 0.000 0.220 204 K C 1.554 176.861 176.600 -2.154 0.000 1.227 204 K CA 0.233 55.075 56.287 -2.408 0.000 1.185 204 K CB -0.351 31.102 32.500 -1.744 0.000 1.333 204 K HN 0.621 nan 8.250 nan 0.000 0.242 205 W N 1.055 121.196 121.300 -1.932 0.000 2.364 205 W HA -0.250 4.411 4.660 0.002 0.000 0.281 205 W C 0.632 176.819 176.519 -0.553 0.000 1.219 205 W CA 0.511 56.933 57.345 -1.538 0.000 1.220 205 W CB -0.981 27.470 29.460 -1.682 0.000 1.127 205 W HN 0.589 nan 8.180 nan 0.000 0.556 206 W N 1.818 122.554 121.300 -0.940 0.000 2.421 206 W HA 0.022 4.683 4.660 0.001 0.000 0.270 206 W C 1.109 177.575 176.519 -0.088 0.000 1.233 206 W CA 1.292 58.301 57.345 -0.559 0.000 1.226 206 W CB -1.333 27.432 29.460 -1.157 0.000 1.121 206 W HN -0.084 nan 8.180 nan 0.000 0.579 207 E N 1.143 121.114 120.200 -0.383 0.000 2.320 207 E HA 0.029 4.379 4.350 0.001 0.000 0.189 207 E C 0.467 177.050 176.600 -0.029 0.000 1.100 207 E CA 0.107 56.411 56.400 -0.160 0.000 1.009 207 E CB -0.079 29.431 29.700 -0.317 0.000 1.145 207 E HN 0.346 nan 8.360 nan 0.000 0.454 208 E N 0.185 120.424 120.200 0.065 0.000 2.450 208 E HA 0.331 4.682 4.350 0.001 0.000 0.248 208 E C -0.012 176.679 176.600 0.151 0.000 0.930 208 E CA -0.399 56.075 56.400 0.124 0.000 0.854 208 E CB 0.574 30.376 29.700 0.170 0.000 1.355 208 E HN 0.135 nan 8.360 nan 0.000 0.402 209 E N 0.190 120.473 120.200 0.138 0.000 2.146 209 E HA 0.523 4.874 4.350 0.001 0.000 0.282 209 E C 0.222 176.884 176.600 0.104 0.000 0.989 209 E CA -0.486 55.988 56.400 0.124 0.000 0.799 209 E CB 0.176 29.955 29.700 0.132 0.000 1.088 209 E HN 0.498 nan 8.360 nan 0.000 0.397 210 R N 1.676 122.223 120.500 0.078 0.000 2.679 210 R HA 0.412 4.752 4.340 0.001 0.000 0.268 210 R C 0.051 176.437 176.300 0.142 0.000 1.044 210 R CA -0.057 56.067 56.100 0.040 0.000 1.105 210 R CB -0.332 29.962 30.300 -0.010 0.000 0.989 210 R HN 0.734 nan 8.270 nan 0.000 0.447 211 Y N 1.347 121.662 120.300 0.025 0.000 2.281 211 Y HA 0.195 4.745 4.550 0.001 0.000 0.337 211 Y C -1.077 174.811 175.900 -0.020 0.000 1.304 211 Y CA -1.706 56.400 58.100 0.009 0.000 1.465 211 Y CB 0.647 39.108 38.460 0.002 0.000 1.350 211 Y HN 0.551 nan 8.280 nan 0.000 0.575 212 P HA 0.079 nan 4.420 nan 0.000 0.280 212 P C -0.859 176.449 177.300 0.014 0.000 1.278 212 P CA -0.140 62.974 63.100 0.023 0.000 0.787 212 P CB 0.184 31.860 31.700 -0.039 0.000 1.163 213 E N -0.701 119.488 120.200 -0.017 0.000 2.331 213 E HA 0.463 4.813 4.350 0.001 0.000 0.272 213 E C 1.118 177.689 176.600 -0.050 0.000 1.036 213 E CA -0.169 56.213 56.400 -0.029 0.000 0.864 213 E CB 0.057 29.736 29.700 -0.035 0.000 1.035 213 E HN 0.824 nan 8.360 nan 0.000 0.408 214 G N 1.040 109.805 108.800 -0.058 0.000 2.527 214 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 214 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 214 G C 0.636 175.459 174.900 -0.129 0.000 1.177 214 G CA 0.053 45.101 45.100 -0.087 0.000 0.695 214 G HN 0.931 nan 8.290 nan 0.000 0.517 215 I N 2.458 122.948 120.570 -0.133 0.000 2.505 215 I HA 0.169 4.340 4.170 0.001 0.000 0.287 215 I C 1.394 177.459 176.117 -0.088 0.000 1.104 215 I CA -0.214 60.964 61.300 -0.202 0.000 1.387 215 I CB 1.145 38.989 38.000 -0.259 0.000 1.404 215 I HN 0.081 nan 8.210 nan 0.000 0.528 216 K N 6.927 127.186 120.400 -0.235 0.000 2.284 216 K HA 0.140 4.461 4.320 0.001 0.000 0.198 216 K C -0.163 176.517 176.600 0.133 0.000 1.048 216 K CA 0.700 56.932 56.287 -0.092 0.000 0.987 216 K CB 0.450 32.850 32.500 -0.166 0.000 0.800 216 K HN 0.727 nan 8.250 nan 0.000 0.486 217 W N -0.885 120.543 121.300 0.214 0.000 2.986 217 W HA 0.366 5.027 4.660 0.001 0.000 0.345 217 W C -0.137 176.482 176.519 0.165 0.000 1.191 217 W CA -0.614 56.913 57.345 0.304 0.000 1.170 217 W CB 0.166 29.729 29.460 0.171 0.000 1.438 217 W HN -0.382 nan 8.180 nan 0.000 0.567 218 K N 0.008 120.823 120.400 0.692 0.000 2.350 218 K HA 0.180 4.501 4.320 0.001 0.000 0.196 218 K C -0.267 176.765 176.600 0.720 0.000 1.084 218 K CA 0.440 57.011 56.287 0.473 0.000 0.967 218 K CB 1.288 33.944 32.500 0.260 0.000 0.950 218 K HN 0.220 nan 8.250 nan 0.000 0.512 219 F N 1.023 121.263 119.950 0.483 0.000 2.588 219 F HA 0.554 5.082 4.527 0.002 0.000 0.314 219 F C -1.863 173.811 175.800 -0.211 0.000 1.069 219 F CA -1.365 56.717 58.000 0.136 0.000 0.931 219 F CB 1.796 40.829 39.000 0.055 0.000 1.260 219 F HN -0.203 nan 8.300 nan 0.000 0.465 220 L N 4.004 124.586 121.223 -1.070 0.000 2.666 220 L HA 0.478 4.819 4.340 0.001 0.000 0.259 220 L C -2.007 174.319 176.870 -0.907 0.000 0.919 220 L CA -0.092 54.187 54.840 -0.935 0.000 0.927 220 L CB 2.065 43.294 42.059 -1.384 0.000 1.423 220 L HN 0.742 nan 8.230 nan 0.000 0.426 221 E N 2.660 122.575 120.200 -0.474 0.000 2.274 221 E HA 0.584 4.935 4.350 0.001 0.000 0.269 221 E C -1.702 174.834 176.600 -0.107 0.000 0.891 221 E CA -0.509 55.686 56.400 -0.342 0.000 0.784 221 E CB 1.134 30.713 29.700 -0.202 0.000 1.225 221 E HN 0.861 nan 8.360 nan 0.000 0.412 222 H N 1.020 120.007 119.070 -0.138 0.000 2.908 222 H HA 0.515 5.072 4.556 0.001 0.000 0.350 222 H C -0.314 174.999 175.328 -0.025 0.000 1.217 222 H CA -1.050 54.958 56.048 -0.067 0.000 1.168 222 H CB 1.173 30.898 29.762 -0.060 0.000 1.891 222 H HN 0.204 nan 8.280 nan 0.000 0.566 223 K N 0.698 121.180 120.400 0.137 0.000 2.397 223 K HA 0.313 4.634 4.320 0.001 0.000 0.202 223 K C 0.240 177.047 176.600 0.344 0.000 1.022 223 K CA 0.271 56.637 56.287 0.131 0.000 1.141 223 K CB 0.732 33.198 32.500 -0.058 0.000 0.857 223 K HN 0.926 nan 8.250 nan 0.000 0.514 224 G N 3.288 112.328 108.800 0.400 0.000 2.828 224 G HA2 -0.207 3.754 3.960 0.001 0.000 0.463 224 G HA3 -0.207 3.754 3.960 0.001 0.000 0.463 224 G C -2.871 172.222 174.900 0.323 0.000 1.394 224 G CA -0.998 44.305 45.100 0.338 0.000 0.862 224 G HN 0.034 nan 8.290 nan 0.000 0.540 225 P HA 0.470 nan 4.420 nan 0.000 0.277 225 P C -0.156 176.984 177.300 -0.266 0.000 1.240 225 P CA -0.338 62.691 63.100 -0.117 0.000 0.798 225 P CB 1.443 32.886 31.700 -0.429 0.000 0.979 226 V N 3.685 123.424 119.914 -0.291 0.000 2.368 226 V HA 0.156 4.277 4.120 0.001 0.000 0.266 226 V C 0.548 176.469 176.094 -0.289 0.000 1.045 226 V CA -0.125 61.974 62.300 -0.334 0.000 0.899 226 V CB -0.862 30.813 31.823 -0.246 0.000 1.006 226 V HN 0.365 nan 8.190 nan 0.000 0.470 227 F N 2.785 122.647 119.950 -0.146 0.000 2.444 227 F HA 0.508 5.035 4.527 0.001 0.000 0.331 227 F C 1.075 176.807 175.800 -0.114 0.000 1.167 227 F CA -0.070 57.849 58.000 -0.135 0.000 1.262 227 F CB 0.567 39.488 39.000 -0.133 0.000 1.196 227 F HN 0.527 nan 8.300 nan 0.000 0.583 228 A N 3.206 126.070 122.820 0.074 0.000 2.477 228 A HA 0.351 4.672 4.320 0.001 0.000 0.246 228 A C -2.014 175.610 177.584 0.066 0.000 1.078 228 A CA -1.270 50.787 52.037 0.034 0.000 0.770 228 A CB -0.771 18.239 19.000 0.016 0.000 1.011 228 A HN 0.497 nan 8.150 nan 0.000 0.494 229 P HA 0.268 nan 4.420 nan 0.000 0.271 229 P C -2.568 174.777 177.300 0.075 0.000 1.233 229 P CA -0.850 62.283 63.100 0.056 0.000 0.789 229 P CB -0.595 31.134 31.700 0.048 0.000 0.951 230 P HA 0.065 nan 4.420 nan 0.000 0.270 230 P C -0.765 176.610 177.300 0.125 0.000 1.223 230 P CA 0.071 63.225 63.100 0.090 0.000 0.785 230 P CB 0.034 31.766 31.700 0.053 0.000 0.923 231 Y N 1.124 121.452 120.300 0.045 0.000 2.365 231 Y HA 0.208 4.759 4.550 0.001 0.000 0.340 231 Y C -0.011 175.921 175.900 0.054 0.000 1.016 231 Y CA -0.368 57.766 58.100 0.056 0.000 1.196 231 Y CB 0.383 38.870 38.460 0.046 0.000 1.167 231 Y HN 0.333 nan 8.280 nan 0.000 0.509 232 E N 8.498 128.314 120.200 -0.641 0.000 2.174 232 E HA 0.320 4.670 4.350 0.001 0.000 0.282 232 E C -2.428 173.665 176.600 -0.845 0.000 0.992 232 E CA -2.006 54.095 56.400 -0.499 0.000 0.803 232 E CB 0.909 30.486 29.700 -0.204 0.000 1.090 232 E HN 0.548 nan 8.360 nan 0.000 0.396 233 P HA 0.013 nan 4.420 nan 0.000 0.273 233 P C -0.456 176.753 177.300 -0.151 0.000 1.250 233 P CA -0.283 62.634 63.100 -0.304 0.000 0.793 233 P CB 0.585 32.241 31.700 -0.074 0.000 1.011 234 L N 2.144 123.342 121.223 -0.041 0.000 2.467 234 L HA 0.197 4.537 4.340 0.001 0.000 0.270 234 L C -1.885 174.886 176.870 -0.166 0.000 1.205 234 L CA -1.608 53.158 54.840 -0.123 0.000 0.828 234 L CB -0.187 41.812 42.059 -0.100 0.000 1.101 234 L HN 0.247 nan 8.230 nan 0.000 0.479 235 P HA 0.021 nan 4.420 nan 0.000 0.269 235 P C 0.168 177.370 177.300 -0.165 0.000 1.209 235 P CA -0.296 62.684 63.100 -0.200 0.000 0.776 235 P CB 0.505 32.046 31.700 -0.265 0.000 0.876 236 E N 2.063 122.202 120.200 -0.101 0.000 2.219 236 E HA -0.196 4.154 4.350 0.001 0.000 0.198 236 E C 1.254 177.806 176.600 -0.080 0.000 0.998 236 E CA 1.187 57.542 56.400 -0.074 0.000 0.818 236 E CB -0.532 29.139 29.700 -0.048 0.000 0.741 236 E HN 0.574 nan 8.360 nan 0.000 0.477 237 N N 0.742 119.386 118.700 -0.094 0.000 2.409 237 N HA -0.066 4.675 4.740 0.001 0.000 0.179 237 N C 0.621 176.072 175.510 -0.099 0.000 1.032 237 N CA 0.268 53.272 53.050 -0.077 0.000 0.898 237 N CB 0.002 38.450 38.487 -0.065 0.000 0.971 237 N HN -0.066 nan 8.380 nan 0.000 0.441 238 V N 1.732 121.540 119.914 -0.176 0.000 2.427 238 V HA 0.166 4.286 4.120 0.001 0.000 0.268 238 V C 0.167 176.203 176.094 -0.098 0.000 1.046 238 V CA -0.262 61.920 62.300 -0.196 0.000 0.970 238 V CB 0.382 31.937 31.823 -0.447 0.000 1.001 238 V HN 0.092 nan 8.190 nan 0.000 0.476 239 K N 4.066 124.440 120.400 -0.044 0.000 2.156 239 K HA 0.653 4.973 4.320 0.001 0.000 0.254 239 K C -0.916 175.658 176.600 -0.044 0.000 0.950 239 K CA -0.395 55.827 56.287 -0.108 0.000 0.849 239 K CB 1.916 34.241 32.500 -0.293 0.000 1.100 239 K HN 0.504 nan 8.250 nan 0.000 0.434 240 F N 1.939 121.717 119.950 -0.287 0.000 2.522 240 F HA 0.530 5.058 4.527 0.001 0.000 0.324 240 F C -1.378 174.201 175.800 -0.370 0.000 1.077 240 F CA -0.578 57.326 58.000 -0.160 0.000 0.944 240 F CB 0.957 39.952 39.000 -0.008 0.000 1.175 240 F HN 0.450 nan 8.300 nan 0.000 0.468 241 Y N 4.463 124.185 120.300 -0.963 0.000 2.442 241 Y HA 0.421 4.972 4.550 0.001 0.000 0.344 241 Y C -1.575 173.859 175.900 -0.776 0.000 0.976 241 Y CA -0.986 56.762 58.100 -0.587 0.000 1.040 241 Y CB 1.769 40.017 38.460 -0.354 0.000 1.228 241 Y HN 0.552 nan 8.280 nan 0.000 0.451 242 Y N 2.418 122.613 120.300 -0.176 0.000 2.350 242 Y HA 0.375 4.926 4.550 0.001 0.000 0.338 242 Y C 0.140 176.038 175.900 -0.004 0.000 0.961 242 Y CA -1.461 56.605 58.100 -0.058 0.000 1.100 242 Y CB 1.372 39.919 38.460 0.145 0.000 1.179 242 Y HN 0.804 nan 8.280 nan 0.000 0.454 243 D N 4.354 124.367 120.400 -0.645 0.000 2.811 243 D HA -0.191 4.449 4.640 0.001 0.000 0.231 243 D C 0.952 177.145 176.300 -0.180 0.000 1.157 243 D CA 2.118 55.864 54.000 -0.422 0.000 0.716 243 D CB -1.127 39.459 40.800 -0.357 0.000 1.077 243 D HN 1.385 nan 8.370 nan 0.000 0.428 244 G N -0.261 108.445 108.800 -0.156 0.000 2.179 244 G HA2 -0.359 3.602 3.960 0.001 0.000 0.257 244 G HA3 -0.359 3.602 3.960 0.001 0.000 0.257 244 G C 0.185 175.099 174.900 0.024 0.000 1.010 244 G CA 0.651 45.677 45.100 -0.124 0.000 0.736 244 G HN 0.564 nan 8.290 nan 0.000 0.513 245 K N 0.231 120.714 120.400 0.138 0.000 2.502 245 K HA 0.535 4.855 4.320 0.001 0.000 0.254 245 K C 0.621 177.365 176.600 0.240 0.000 0.947 245 K CA -0.904 55.502 56.287 0.199 0.000 0.834 245 K CB 2.518 35.093 32.500 0.126 0.000 1.112 245 K HN 0.169 nan 8.250 nan 0.000 0.427 246 V N 3.236 123.277 119.914 0.212 0.000 2.752 246 V HA -0.029 4.092 4.120 0.001 0.000 0.306 246 V C 0.197 176.281 176.094 -0.016 0.000 1.099 246 V CA 0.369 62.581 62.300 -0.147 0.000 1.240 246 V CB -0.115 31.629 31.823 -0.131 0.000 0.887 246 V HN 0.877 nan 8.190 nan 0.000 0.499 247 M N 4.455 124.052 119.600 -0.005 0.000 2.255 247 M HA 0.414 4.895 4.480 0.001 0.000 0.275 247 M C -0.853 175.511 176.300 0.106 0.000 1.050 247 M CA -0.571 54.791 55.300 0.104 0.000 0.978 247 M CB 1.535 34.274 32.600 0.232 0.000 1.761 247 M HN 0.754 nan 8.290 nan 0.000 0.479 248 K N 4.951 125.377 120.400 0.044 0.000 2.234 248 K HA 0.606 4.927 4.320 0.001 0.000 0.282 248 K C -1.535 175.076 176.600 0.018 0.000 1.039 248 K CA -0.438 55.867 56.287 0.029 0.000 0.928 248 K CB 0.879 33.383 32.500 0.007 0.000 1.039 248 K HN 0.775 nan 8.250 nan 0.000 0.470 249 L N 2.173 123.402 121.223 0.010 0.000 2.375 249 L HA 0.262 4.603 4.340 0.001 0.000 0.268 249 L C 0.536 177.400 176.870 -0.009 0.000 1.058 249 L CA -0.747 54.078 54.840 -0.025 0.000 0.803 249 L CB 1.587 43.612 42.059 -0.056 0.000 1.212 249 L HN 0.711 nan 8.230 nan 0.000 0.451 250 S N 2.060 117.740 115.700 -0.034 0.000 2.566 250 S HA 0.082 4.553 4.470 0.001 0.000 0.280 250 S C -1.321 173.281 174.600 0.003 0.000 1.343 250 S CA -0.849 57.336 58.200 -0.025 0.000 1.036 250 S CB 0.622 63.788 63.200 -0.058 0.000 0.866 250 S HN 0.495 nan 8.310 nan 0.000 0.526 251 P HA -0.154 nan 4.420 nan 0.000 0.215 251 P C 0.965 178.236 177.300 -0.049 0.000 1.157 251 P CA 1.615 64.758 63.100 0.072 0.000 0.868 251 P CB 0.003 31.765 31.700 0.104 0.000 0.788 252 K N -0.044 120.317 120.400 -0.065 0.000 2.057 252 K HA -0.072 4.248 4.320 0.001 0.000 0.207 252 K C 2.424 178.965 176.600 -0.097 0.000 1.049 252 K CA 1.549 57.766 56.287 -0.116 0.000 0.931 252 K CB -0.678 31.784 32.500 -0.064 0.000 0.714 252 K HN 0.040 nan 8.250 nan 0.000 0.440 253 A N 1.667 124.480 122.820 -0.012 0.000 1.902 253 A HA -0.235 4.086 4.320 0.001 0.000 0.217 253 A C 2.112 179.801 177.584 0.174 0.000 1.181 253 A CA 1.651 53.789 52.037 0.168 0.000 0.623 253 A CB -0.483 18.537 19.000 0.033 0.000 0.818 253 A HN 0.406 nan 8.150 nan 0.000 0.443 254 E N -0.320 119.893 120.200 0.021 0.000 2.058 254 E HA -0.277 4.074 4.350 0.001 0.000 0.194 254 E C 2.038 178.559 176.600 -0.131 0.000 0.997 254 E CA 1.524 57.932 56.400 0.012 0.000 0.801 254 E CB -0.174 29.585 29.700 0.099 0.000 0.746 254 E HN 0.757 nan 8.360 nan 0.000 0.450 255 E N -0.229 119.705 120.200 -0.445 0.000 2.058 255 E HA -0.195 4.156 4.350 0.001 0.000 0.194 255 E C 2.111 178.085 176.600 -1.044 0.000 0.997 255 E CA 1.627 57.494 56.400 -0.888 0.000 0.801 255 E CB 0.099 28.968 29.700 -1.386 0.000 0.746 255 E HN 0.179 nan 8.360 nan 0.000 0.450 256 V N 1.328 120.771 119.914 -0.785 0.000 2.332 256 V HA -0.283 3.838 4.120 0.001 0.000 0.248 256 V C 2.502 178.202 176.094 -0.657 0.000 1.055 256 V CA 1.842 63.677 62.300 -0.775 0.000 1.038 256 V CB -0.938 30.666 31.823 -0.365 0.000 0.651 256 V HN 0.446 nan 8.190 nan 0.000 0.450 257 A N 0.852 123.324 122.820 -0.580 0.000 1.978 257 A HA -0.251 4.070 4.320 0.001 0.000 0.220 257 A C 2.500 179.994 177.584 -0.150 0.000 1.170 257 A CA 2.530 54.336 52.037 -0.385 0.000 0.636 257 A CB -0.969 18.043 19.000 0.020 0.000 0.810 257 A HN 0.683 nan 8.150 nan 0.000 0.448 258 T N -3.168 111.279 114.554 -0.178 0.000 2.867 258 T HA -0.115 4.235 4.350 0.001 0.000 0.268 258 T C 1.578 176.209 174.700 -0.114 0.000 1.057 258 T CA 1.356 63.439 62.100 -0.027 0.000 1.136 258 T CB -0.562 68.322 68.868 0.027 0.000 0.874 258 T HN 0.210 nan 8.240 nan 0.000 0.466 259 F N 0.988 120.845 119.950 -0.156 0.000 2.075 259 F HA 0.143 4.671 4.527 0.001 0.000 0.297 259 F C 2.148 177.783 175.800 -0.275 0.000 1.113 259 F CA -0.179 57.700 58.000 -0.201 0.000 1.218 259 F CB -1.589 37.327 39.000 -0.140 0.000 0.984 259 F HN 0.167 nan 8.300 nan 0.000 0.472 260 F N 0.771 120.526 119.950 -0.326 0.000 2.069 260 F HA -0.146 4.381 4.527 0.001 0.000 0.298 260 F C 2.448 177.939 175.800 -0.514 0.000 1.113 260 F CA 1.644 59.243 58.000 -0.668 0.000 1.214 260 F CB -0.780 37.415 39.000 -1.341 0.000 0.978 260 F HN -0.063 nan 8.300 nan 0.000 0.474 261 A N 0.078 122.726 122.820 -0.287 0.000 1.948 261 A HA -0.279 4.042 4.320 0.001 0.000 0.220 261 A C 2.209 179.793 177.584 -0.000 0.000 1.177 261 A CA 2.110 54.140 52.037 -0.011 0.000 0.636 261 A CB -0.803 18.411 19.000 0.356 0.000 0.815 261 A HN 0.496 nan 8.150 nan 0.000 0.449 262 K N -1.489 118.849 120.400 -0.103 0.000 2.362 262 K HA 0.077 4.398 4.320 0.001 0.000 0.200 262 K C 1.410 177.924 176.600 -0.145 0.000 1.046 262 K CA 1.187 57.385 56.287 -0.150 0.000 0.952 262 K CB -0.110 32.223 32.500 -0.278 0.000 0.753 262 K HN 0.550 nan 8.250 nan 0.000 0.466 263 M N 0.150 119.601 119.600 -0.248 0.000 2.333 263 M HA 0.096 4.577 4.480 0.001 0.000 0.257 263 M C 1.346 177.453 176.300 -0.321 0.000 1.078 263 M CA -0.013 55.132 55.300 -0.259 0.000 1.005 263 M CB 0.395 32.770 32.600 -0.375 0.000 1.444 263 M HN 0.057 nan 8.290 nan 0.000 0.496 264 L N 0.785 121.784 121.223 -0.374 0.000 2.151 264 L HA -0.336 4.005 4.340 0.001 0.000 0.219 264 L C 1.216 177.988 176.870 -0.163 0.000 1.083 264 L CA 1.670 56.324 54.840 -0.310 0.000 0.782 264 L CB -0.543 41.461 42.059 -0.092 0.000 0.891 264 L HN 0.366 nan 8.230 nan 0.000 0.439 265 D N -2.518 117.821 120.400 -0.103 0.000 2.277 265 D HA -0.043 4.598 4.640 0.001 0.000 0.208 265 D C 1.080 177.334 176.300 -0.077 0.000 0.962 265 D CA 0.336 54.291 54.000 -0.075 0.000 0.865 265 D CB -0.011 40.748 40.800 -0.070 0.000 0.939 265 D HN 0.231 nan 8.370 nan 0.000 0.510 266 H N 0.753 119.740 119.070 -0.139 0.000 2.852 266 H HA -0.017 4.540 4.556 0.002 0.000 0.362 266 H C 1.026 176.277 175.328 -0.128 0.000 1.122 266 H CA 0.724 56.708 56.048 -0.108 0.000 1.419 266 H CB 1.006 30.727 29.762 -0.067 0.000 1.401 266 H HN 0.132 nan 8.280 nan 0.000 0.609 267 E N 3.110 123.359 120.200 0.083 0.000 2.481 267 E HA -0.115 4.236 4.350 0.001 0.000 0.195 267 E C 1.222 177.800 176.600 -0.037 0.000 1.047 267 E CA -0.016 56.383 56.400 -0.002 0.000 0.867 267 E CB 0.091 29.785 29.700 -0.009 0.000 0.858 267 E HN 0.672 nan 8.360 nan 0.000 0.513 268 Y N 1.190 121.358 120.300 -0.222 0.000 2.030 268 Y HA -0.345 4.205 4.550 0.000 0.000 0.272 268 Y C 2.622 178.083 175.900 -0.733 0.000 1.185 268 Y CA 1.949 59.762 58.100 -0.477 0.000 1.120 268 Y CB -0.212 37.824 38.460 -0.707 0.000 0.955 268 Y HN 0.257 nan 8.280 nan 0.000 0.495 269 T N -3.320 110.868 114.554 -0.609 0.000 3.139 269 T HA -0.139 4.212 4.350 0.001 0.000 0.267 269 T C 1.350 175.989 174.700 -0.102 0.000 1.164 269 T CA 1.234 62.961 62.100 -0.622 0.000 1.075 269 T CB -0.762 67.702 68.868 -0.673 0.000 0.904 269 T HN 0.568 nan 8.240 nan 0.000 0.540 270 T N -1.793 112.735 114.554 -0.044 0.000 3.039 270 T HA 0.254 4.605 4.350 0.001 0.000 0.250 270 T C 0.794 175.565 174.700 0.120 0.000 1.052 270 T CA -0.323 61.816 62.100 0.065 0.000 1.125 270 T CB -0.169 68.721 68.868 0.037 0.000 0.908 270 T HN 0.345 nan 8.240 nan 0.000 0.473 271 K N 1.639 122.112 120.400 0.122 0.000 2.414 271 K HA 0.112 4.433 4.320 0.001 0.000 0.272 271 K C 1.230 177.979 176.600 0.248 0.000 0.993 271 K CA -0.257 56.136 56.287 0.176 0.000 0.964 271 K CB 0.615 33.226 32.500 0.185 0.000 0.925 271 K HN 0.150 nan 8.250 nan 0.000 0.487 272 E N 1.618 121.940 120.200 0.203 0.000 2.051 272 E HA -0.189 4.161 4.350 0.001 0.000 0.192 272 E C 1.883 178.626 176.600 0.239 0.000 0.991 272 E CA 1.500 58.022 56.400 0.203 0.000 0.799 272 E CB -0.098 29.690 29.700 0.147 0.000 0.748 272 E HN 0.473 nan 8.360 nan 0.000 0.449 273 I N 0.556 121.272 120.570 0.242 0.000 2.179 273 I HA -0.253 3.917 4.170 0.001 0.000 0.242 273 I C 2.309 178.600 176.117 0.291 0.000 1.088 273 I CA 0.968 62.412 61.300 0.239 0.000 1.357 273 I CB -0.539 37.598 38.000 0.229 0.000 1.051 273 I HN 0.014 nan 8.210 nan 0.000 0.409 274 F N 1.501 121.585 119.950 0.223 0.000 2.087 274 F HA -0.305 4.223 4.527 0.001 0.000 0.299 274 F C 2.711 178.704 175.800 0.322 0.000 1.100 274 F CA 1.832 59.978 58.000 0.244 0.000 1.226 274 F CB -0.173 38.961 39.000 0.223 0.000 0.983 274 F HN -0.099 nan 8.300 nan 0.000 0.479 275 R N -0.086 120.768 120.500 0.590 0.000 2.073 275 R HA -0.133 4.208 4.340 0.001 0.000 0.229 275 R C 2.330 178.888 176.300 0.431 0.000 1.120 275 R CA 1.470 57.913 56.100 0.572 0.000 0.967 275 R CB -0.441 30.135 30.300 0.459 0.000 0.862 275 R HN 0.249 nan 8.270 nan 0.000 0.436 276 K N 0.756 121.339 120.400 0.306 0.000 2.002 276 K HA -0.157 4.163 4.320 0.001 0.000 0.209 276 K C 1.681 178.405 176.600 0.207 0.000 1.048 276 K CA 1.656 58.085 56.287 0.237 0.000 0.930 276 K CB -0.002 32.606 32.500 0.179 0.000 0.714 276 K HN 0.040 nan 8.250 nan 0.000 0.438 277 N N 0.400 119.197 118.700 0.163 0.000 2.084 277 N HA -0.171 4.569 4.740 0.001 0.000 0.190 277 N C 1.580 177.138 175.510 0.081 0.000 1.030 277 N CA 1.264 54.364 53.050 0.084 0.000 0.849 277 N CB -0.534 37.972 38.487 0.031 0.000 1.012 277 N HN 0.203 nan 8.380 nan 0.000 0.423 278 F N 0.962 120.884 119.950 -0.047 0.000 2.026 278 F HA -0.160 4.368 4.527 0.001 0.000 0.296 278 F C 2.246 178.132 175.800 0.144 0.000 1.133 278 F CA 1.186 59.167 58.000 -0.032 0.000 1.188 278 F CB -0.997 37.983 39.000 -0.034 0.000 0.968 278 F HN 0.003 nan 8.300 nan 0.000 0.476 279 F N 1.570 121.377 119.950 -0.238 0.000 2.120 279 F HA -0.217 4.310 4.527 0.001 0.000 0.300 279 F C 2.578 178.284 175.800 -0.158 0.000 1.095 279 F CA 2.377 60.219 58.000 -0.263 0.000 1.249 279 F CB -0.693 38.342 39.000 0.059 0.000 0.995 279 F HN 0.098 nan 8.300 nan 0.000 0.480 280 K N 0.155 120.540 120.400 -0.025 0.000 2.009 280 K HA -0.243 4.078 4.320 0.001 0.000 0.210 280 K C 1.839 178.321 176.600 -0.197 0.000 1.049 280 K CA 2.191 58.420 56.287 -0.096 0.000 0.929 280 K CB -0.481 32.023 32.500 0.007 0.000 0.714 280 K HN 0.164 nan 8.250 nan 0.000 0.440 281 D N -0.301 120.008 120.400 -0.152 0.000 2.178 281 D HA -0.174 4.467 4.640 0.001 0.000 0.201 281 D C 1.460 177.684 176.300 -0.126 0.000 0.980 281 D CA 0.749 54.679 54.000 -0.118 0.000 0.842 281 D CB -0.255 40.506 40.800 -0.064 0.000 0.948 281 D HN 0.422 nan 8.370 nan 0.000 0.472 282 W N 2.288 123.275 121.300 -0.522 0.000 2.381 282 W HA -0.075 4.585 4.660 0.000 0.000 0.301 282 W C 2.058 178.286 176.519 -0.486 0.000 1.205 282 W CA 1.046 58.061 57.345 -0.551 0.000 1.285 282 W CB -0.379 28.563 29.460 -0.863 0.000 1.133 282 W HN -0.101 nan 8.180 nan 0.000 0.521 283 R N 0.265 120.418 120.500 -0.577 0.000 2.105 283 R HA -0.168 4.173 4.340 0.001 0.000 0.239 283 R C 2.137 178.222 176.300 -0.360 0.000 1.135 283 R CA 1.787 57.516 56.100 -0.618 0.000 0.967 283 R CB -0.617 29.321 30.300 -0.603 0.000 0.861 283 R HN 0.182 nan 8.270 nan 0.000 0.442 284 K N 0.630 120.884 120.400 -0.243 0.000 2.103 284 K HA -0.138 4.183 4.320 0.001 0.000 0.207 284 K C 1.523 178.045 176.600 -0.130 0.000 1.048 284 K CA 1.127 57.323 56.287 -0.152 0.000 0.930 284 K CB 0.065 32.504 32.500 -0.103 0.000 0.716 284 K HN 0.134 nan 8.250 nan 0.000 0.444 285 E N 0.086 120.214 120.200 -0.120 0.000 2.489 285 E HA 0.060 4.411 4.350 0.001 0.000 0.193 285 E C 0.425 176.945 176.600 -0.133 0.000 1.057 285 E CA 0.386 56.739 56.400 -0.077 0.000 0.866 285 E CB 0.072 29.780 29.700 0.014 0.000 0.916 285 E HN 0.366 nan 8.360 nan 0.000 0.500 286 M N 0.650 120.109 119.600 -0.236 0.000 2.342 286 M HA 0.144 4.625 4.480 0.001 0.000 0.332 286 M C 0.770 176.950 176.300 -0.199 0.000 1.166 286 M CA -0.426 54.705 55.300 -0.282 0.000 1.086 286 M CB 1.215 33.544 32.600 -0.451 0.000 1.541 286 M HN -0.160 nan 8.290 nan 0.000 0.462 287 T N -1.630 112.820 114.554 -0.174 0.000 2.813 287 T HA 0.149 4.500 4.350 0.001 0.000 0.297 287 T C 0.908 175.523 174.700 -0.142 0.000 1.036 287 T CA -0.648 61.375 62.100 -0.129 0.000 1.044 287 T CB 0.555 69.362 68.868 -0.103 0.000 0.993 287 T HN 0.581 nan 8.240 nan 0.000 0.535 288 N N 0.771 119.405 118.700 -0.110 0.000 2.037 288 N HA -0.148 4.592 4.740 0.001 0.000 0.196 288 N C 1.731 177.174 175.510 -0.111 0.000 1.034 288 N CA 1.680 54.667 53.050 -0.104 0.000 0.861 288 N CB -0.656 37.786 38.487 -0.076 0.000 1.039 288 N HN 0.844 nan 8.380 nan 0.000 0.427 289 E N 1.078 121.218 120.200 -0.099 0.000 2.153 289 E HA -0.123 4.228 4.350 0.001 0.000 0.194 289 E C 1.494 178.015 176.600 -0.133 0.000 0.988 289 E CA 1.179 57.521 56.400 -0.096 0.000 0.811 289 E CB -0.074 29.582 29.700 -0.074 0.000 0.746 289 E HN 0.481 nan 8.360 nan 0.000 0.466 290 E N -0.041 120.057 120.200 -0.171 0.000 2.072 290 E HA -0.137 4.214 4.350 0.001 0.000 0.191 290 E C 2.000 178.426 176.600 -0.291 0.000 0.985 290 E CA 0.980 57.234 56.400 -0.244 0.000 0.801 290 E CB -0.069 29.460 29.700 -0.285 0.000 0.750 290 E HN 0.164 nan 8.360 nan 0.000 0.452 291 K N 0.729 120.974 120.400 -0.259 0.000 2.152 291 K HA -0.124 4.196 4.320 0.001 0.000 0.206 291 K C 1.762 178.256 176.600 -0.176 0.000 1.048 291 K CA 1.113 57.252 56.287 -0.247 0.000 0.933 291 K CB -0.015 32.366 32.500 -0.199 0.000 0.721 291 K HN 0.030 nan 8.250 nan 0.000 0.447 292 N N 0.603 119.217 118.700 -0.143 0.000 2.216 292 N HA -0.065 4.676 4.740 0.001 0.000 0.183 292 N C 1.694 177.145 175.510 -0.098 0.000 1.017 292 N CA 1.060 54.052 53.050 -0.096 0.000 0.861 292 N CB 0.026 38.470 38.487 -0.072 0.000 0.986 292 N HN 0.196 nan 8.380 nan 0.000 0.428 293 I N 0.241 120.714 120.570 -0.161 0.000 2.429 293 I HA 0.029 4.199 4.170 0.001 0.000 0.247 293 I C 0.235 176.096 176.117 -0.426 0.000 1.099 293 I CA 0.377 61.561 61.300 -0.193 0.000 1.422 293 I CB 0.150 38.039 38.000 -0.186 0.000 1.112 293 I HN -0.116 nan 8.210 nan 0.000 0.430 294 I N 2.017 122.220 120.570 -0.612 0.000 2.260 294 I HA -0.022 4.148 4.170 0.001 0.000 0.297 294 I C 1.510 177.577 176.117 -0.082 0.000 1.143 294 I CA 0.061 60.882 61.300 -0.798 0.000 1.271 294 I CB 0.573 38.145 38.000 -0.713 0.000 1.461 294 I HN 0.207 nan 8.210 nan 0.000 0.530 295 T N 1.245 115.861 114.554 0.102 0.000 3.054 295 T HA 0.102 4.452 4.350 0.001 0.000 0.259 295 T C 0.485 175.276 174.700 0.152 0.000 1.092 295 T CA 0.174 62.381 62.100 0.178 0.000 1.121 295 T CB -0.374 68.569 68.868 0.125 0.000 0.912 295 T HN 0.666 nan 8.240 nan 0.000 0.489 296 N N -0.739 117.989 118.700 0.046 0.000 2.494 296 N HA 0.447 5.188 4.740 0.001 0.000 0.270 296 N C 0.111 175.368 175.510 -0.421 0.000 1.285 296 N CA -1.010 51.732 53.050 -0.514 0.000 0.812 296 N CB 1.212 39.580 38.487 -0.198 0.000 1.557 296 N HN -0.059 nan 8.380 nan 0.000 0.487 297 L N 0.663 121.450 121.223 -0.726 0.000 2.240 297 L HA 0.271 4.612 4.340 0.001 0.000 0.211 297 L C 1.310 178.292 176.870 0.188 0.000 1.106 297 L CA 1.605 56.458 54.840 0.021 0.000 0.793 297 L CB -0.801 41.330 42.059 0.120 0.000 0.927 297 L HN 0.748 nan 8.230 nan 0.000 0.446 298 S N -0.351 115.380 115.700 0.052 0.000 2.500 298 S HA -0.104 4.367 4.470 0.001 0.000 0.239 298 S C 1.592 176.213 174.600 0.034 0.000 0.989 298 S CA 0.996 59.241 58.200 0.075 0.000 0.951 298 S CB -0.292 62.927 63.200 0.032 0.000 0.759 298 S HN 0.496 nan 8.310 nan 0.000 0.523 299 K N 0.111 120.508 120.400 -0.004 0.000 2.358 299 K HA 0.200 4.520 4.320 0.001 0.000 0.197 299 K C -0.313 176.148 176.600 -0.232 0.000 1.025 299 K CA -0.143 56.007 56.287 -0.230 0.000 1.104 299 K CB 0.273 32.422 32.500 -0.584 0.000 0.855 299 K HN 0.267 nan 8.250 nan 0.000 0.531 300 C N 1.635 120.976 119.300 0.069 0.000 2.463 300 C HA 0.243 4.704 4.460 0.001 0.000 0.380 300 C C 0.210 175.033 174.990 -0.279 0.000 1.264 300 C CA -0.948 58.070 59.018 0.001 0.000 2.161 300 C CB 0.369 28.344 27.740 0.392 0.000 2.515 300 C HN 0.301 nan 8.230 nan 0.000 0.565 301 D N 0.843 120.852 120.400 -0.653 0.000 2.460 301 D HA 0.402 5.043 4.640 0.001 0.000 0.232 301 D C -0.204 175.933 176.300 -0.273 0.000 1.079 301 D CA -0.425 53.376 54.000 -0.333 0.000 0.864 301 D CB 0.331 41.014 40.800 -0.196 0.000 1.048 301 D HN 0.438 nan 8.370 nan 0.000 0.523 302 F N 0.966 121.093 119.950 0.294 0.000 2.664 302 F HA 0.046 4.574 4.527 0.001 0.000 0.303 302 F C 2.441 178.423 175.800 0.303 0.000 1.092 302 F CA 0.019 58.266 58.000 0.413 0.000 1.305 302 F CB -0.069 39.221 39.000 0.484 0.000 1.054 302 F HN 0.313 nan 8.300 nan 0.000 0.565 303 T N -1.808 112.962 114.554 0.360 0.000 2.622 303 T HA -0.285 4.066 4.350 0.001 0.000 0.266 303 T C 1.872 176.717 174.700 0.242 0.000 1.047 303 T CA 1.463 63.719 62.100 0.260 0.000 1.159 303 T CB -0.526 68.440 68.868 0.163 0.000 0.863 303 T HN 0.303 nan 8.240 nan 0.000 0.422 304 Q N 0.439 120.377 119.800 0.231 0.000 2.152 304 Q HA -0.092 4.249 4.340 0.001 0.000 0.206 304 Q C 2.511 178.630 176.000 0.199 0.000 0.985 304 Q CA 1.690 57.608 55.803 0.191 0.000 0.863 304 Q CB -0.394 28.454 28.738 0.184 0.000 0.904 304 Q HN 0.624 nan 8.270 nan 0.000 0.422 305 M N -0.374 119.400 119.600 0.290 0.000 2.099 305 M HA -0.164 4.316 4.480 0.001 0.000 0.262 305 M C 2.512 179.048 176.300 0.394 0.000 1.067 305 M CA 1.275 56.783 55.300 0.346 0.000 1.124 305 M CB -0.275 32.663 32.600 0.563 0.000 1.353 305 M HN 0.110 nan 8.290 nan 0.000 0.410 306 S N 0.017 115.948 115.700 0.386 0.000 2.359 306 S HA -0.209 4.261 4.470 0.001 0.000 0.224 306 S C 1.827 176.571 174.600 0.241 0.000 1.035 306 S CA 1.521 59.915 58.200 0.323 0.000 1.018 306 S CB -0.204 63.141 63.200 0.241 0.000 0.876 306 S HN 0.478 nan 8.310 nan 0.000 0.448 307 Q N -0.945 118.968 119.800 0.189 0.000 2.061 307 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 307 Q C 1.978 178.049 176.000 0.119 0.000 0.984 307 Q CA 1.986 57.869 55.803 0.134 0.000 0.846 307 Q CB -0.474 28.335 28.738 0.119 0.000 0.902 307 Q HN 0.772 nan 8.270 nan 0.000 0.421 308 Y N 0.885 121.154 120.300 -0.053 0.000 2.014 308 Y HA -0.313 4.237 4.550 0.001 0.000 0.272 308 Y C 1.848 177.646 175.900 -0.170 0.000 1.164 308 Y CA 1.742 59.726 58.100 -0.194 0.000 1.114 308 Y CB -0.728 37.464 38.460 -0.446 0.000 0.961 308 Y HN 0.011 nan 8.280 nan 0.000 0.489 309 F N 0.638 120.516 119.950 -0.119 0.000 2.126 309 F HA -0.190 4.337 4.527 0.002 0.000 0.299 309 F C 2.345 178.042 175.800 -0.172 0.000 1.096 309 F CA 1.978 59.831 58.000 -0.244 0.000 1.255 309 F CB -0.870 38.114 39.000 -0.027 0.000 0.997 309 F HN 0.012 nan 8.300 nan 0.000 0.479 310 K N 0.144 120.598 120.400 0.091 0.000 2.103 310 K HA -0.172 4.148 4.320 0.001 0.000 0.207 310 K C 2.349 178.941 176.600 -0.013 0.000 1.048 310 K CA 1.275 57.587 56.287 0.042 0.000 0.930 310 K CB -0.576 31.955 32.500 0.052 0.000 0.716 310 K HN 0.244 nan 8.250 nan 0.000 0.444 311 A N 1.660 124.449 122.820 -0.052 0.000 1.841 311 A HA -0.246 4.074 4.320 0.001 0.000 0.216 311 A C 2.118 179.641 177.584 -0.101 0.000 1.199 311 A CA 1.502 53.498 52.037 -0.068 0.000 0.621 311 A CB -0.621 18.336 19.000 -0.071 0.000 0.835 311 A HN 0.249 nan 8.150 nan 0.000 0.445 312 Q N -0.592 119.079 119.800 -0.215 0.000 2.217 312 Q HA -0.194 4.147 4.340 0.001 0.000 0.209 312 Q C 2.186 178.145 176.000 -0.067 0.000 0.988 312 Q CA 2.117 57.814 55.803 -0.177 0.000 0.878 312 Q CB -0.876 27.711 28.738 -0.252 0.000 0.909 312 Q HN 0.738 nan 8.270 nan 0.000 0.424 313 T N 1.186 115.715 114.554 -0.041 0.000 2.612 313 T HA -0.154 4.197 4.350 0.001 0.000 0.259 313 T C 1.730 176.420 174.700 -0.015 0.000 1.065 313 T CA 1.157 63.248 62.100 -0.015 0.000 1.167 313 T CB -0.249 68.618 68.868 -0.001 0.000 0.863 313 T HN 0.290 nan 8.240 nan 0.000 0.407 314 E N 1.196 121.387 120.200 -0.015 0.000 2.070 314 E HA -0.204 4.147 4.350 0.001 0.000 0.197 314 E C 2.478 179.072 176.600 -0.010 0.000 1.004 314 E CA 1.400 57.794 56.400 -0.010 0.000 0.805 314 E CB -0.365 29.330 29.700 -0.007 0.000 0.744 314 E HN 0.397 nan 8.360 nan 0.000 0.451 315 A N 1.772 124.583 122.820 -0.016 0.000 1.896 315 A HA -0.276 4.045 4.320 0.001 0.000 0.220 315 A C 2.286 179.866 177.584 -0.006 0.000 1.206 315 A CA 2.128 54.158 52.037 -0.012 0.000 0.647 315 A CB -0.695 18.292 19.000 -0.021 0.000 0.828 315 A HN 0.234 nan 8.150 nan 0.000 0.455 316 R N -0.950 119.545 120.500 -0.008 0.000 2.070 316 R HA -0.129 4.212 4.340 0.001 0.000 0.233 316 R C 2.574 178.874 176.300 -0.000 0.000 1.137 316 R CA 1.902 58.001 56.100 -0.002 0.000 0.945 316 R CB -0.544 29.756 30.300 -0.001 0.000 0.845 316 R HN 0.568 nan 8.270 nan 0.000 0.430 317 K N 1.870 122.268 120.400 -0.003 0.000 2.442 317 K HA -0.231 4.090 4.320 0.001 0.000 0.200 317 K C 1.670 178.270 176.600 0.000 0.000 1.045 317 K CA 2.064 58.350 56.287 -0.002 0.000 0.937 317 K CB -0.755 31.742 32.500 -0.005 0.000 0.757 317 K HN 0.698 nan 8.250 nan 0.000 0.474 318 Q N -0.815 118.986 119.800 0.001 0.000 2.246 318 Q HA 0.185 4.526 4.340 0.001 0.000 0.222 318 Q C 0.978 176.981 176.000 0.005 0.000 0.851 318 Q CA -0.110 55.694 55.803 0.003 0.000 0.945 318 Q CB -0.503 28.236 28.738 0.002 0.000 1.122 318 Q HN 0.706 nan 8.270 nan 0.000 0.508 319 M N 1.734 121.338 119.600 0.006 0.000 2.189 319 M HA 0.042 4.523 4.480 0.001 0.000 0.319 319 M C -0.028 176.278 176.300 0.010 0.000 0.991 319 M CA 0.464 55.769 55.300 0.009 0.000 1.000 319 M CB 0.098 32.704 32.600 0.010 0.000 1.542 319 M HN 0.139 nan 8.290 nan 0.000 0.442 320 S N 1.460 117.166 115.700 0.011 0.000 2.573 320 S HA 0.303 4.774 4.470 0.001 0.000 0.277 320 S C 1.237 175.844 174.600 0.013 0.000 1.346 320 S CA -0.221 57.986 58.200 0.012 0.000 1.034 320 S CB 0.976 64.183 63.200 0.013 0.000 0.879 320 S HN 0.897 nan 8.310 nan 0.000 0.528 321 K N 1.228 121.636 120.400 0.013 0.000 2.057 321 K HA 0.001 4.322 4.320 0.001 0.000 0.207 321 K C 2.540 179.150 176.600 0.016 0.000 1.049 321 K CA 2.020 58.316 56.287 0.014 0.000 0.931 321 K CB -2.140 30.368 32.500 0.013 0.000 0.714 321 K HN 0.930 nan 8.250 nan 0.000 0.440 322 E N 1.446 121.656 120.200 0.016 0.000 2.070 322 E HA -0.278 4.072 4.350 0.001 0.000 0.197 322 E C 2.052 178.664 176.600 0.020 0.000 1.004 322 E CA 1.700 58.111 56.400 0.018 0.000 0.805 322 E CB -0.657 29.053 29.700 0.017 0.000 0.744 322 E HN 0.863 nan 8.360 nan 0.000 0.451 323 E N -0.239 119.973 120.200 0.019 0.000 2.058 323 E HA -0.185 4.166 4.350 0.001 0.000 0.194 323 E C 2.434 179.047 176.600 0.021 0.000 0.997 323 E CA 1.364 57.776 56.400 0.020 0.000 0.801 323 E CB -0.122 29.589 29.700 0.018 0.000 0.746 323 E HN 0.462 nan 8.360 nan 0.000 0.450 324 K N 0.315 120.727 120.400 0.019 0.000 2.063 324 K HA -0.196 4.125 4.320 0.001 0.000 0.208 324 K C 2.171 178.785 176.600 0.024 0.000 1.048 324 K CA 1.031 57.330 56.287 0.020 0.000 0.928 324 K CB -0.134 32.377 32.500 0.018 0.000 0.713 324 K HN 0.048 nan 8.250 nan 0.000 0.442 325 L N 1.297 122.535 121.223 0.024 0.000 2.095 325 L HA -0.113 4.228 4.340 0.001 0.000 0.204 325 L C 2.349 179.238 176.870 0.031 0.000 1.080 325 L CA 2.225 57.082 54.840 0.028 0.000 0.759 325 L CB -0.710 41.364 42.059 0.026 0.000 0.914 325 L HN 0.004 nan 8.230 nan 0.000 0.439 326 K N 0.941 121.359 120.400 0.029 0.000 2.074 326 K HA -0.168 4.153 4.320 0.001 0.000 0.209 326 K C 2.010 178.633 176.600 0.037 0.000 1.048 326 K CA 2.298 58.605 56.287 0.032 0.000 0.926 326 K CB -1.706 30.812 32.500 0.029 0.000 0.713 326 K HN 0.798 nan 8.250 nan 0.000 0.444 327 I N -2.563 118.028 120.570 0.035 0.000 2.676 327 I HA -0.003 4.168 4.170 0.001 0.000 0.259 327 I C 2.352 178.496 176.117 0.045 0.000 1.194 327 I CA 1.729 63.053 61.300 0.039 0.000 1.473 327 I CB 0.031 38.051 38.000 0.033 0.000 1.096 327 I HN 0.247 nan 8.210 nan 0.000 0.443 328 K N 1.537 121.963 120.400 0.043 0.000 2.044 328 K HA -0.091 4.229 4.320 0.001 0.000 0.204 328 K C 2.050 178.685 176.600 0.059 0.000 1.049 328 K CA 1.406 57.723 56.287 0.049 0.000 0.945 328 K CB 0.016 32.542 32.500 0.043 0.000 0.724 328 K HN 0.418 nan 8.250 nan 0.000 0.440 329 E N 0.351 120.583 120.200 0.054 0.000 2.110 329 E HA -0.226 4.125 4.350 0.001 0.000 0.193 329 E C 1.925 178.565 176.600 0.067 0.000 0.988 329 E CA 1.216 57.650 56.400 0.057 0.000 0.804 329 E CB 0.033 29.761 29.700 0.047 0.000 0.745 329 E HN 0.356 nan 8.360 nan 0.000 0.458 330 E N 0.695 120.934 120.200 0.065 0.000 2.031 330 E HA -0.176 4.174 4.350 0.001 0.000 0.193 330 E C 1.950 178.606 176.600 0.094 0.000 0.994 330 E CA 1.065 57.509 56.400 0.074 0.000 0.800 330 E CB 0.105 29.843 29.700 0.063 0.000 0.752 330 E HN 0.115 nan 8.360 nan 0.000 0.447 331 N N 0.752 119.505 118.700 0.089 0.000 2.043 331 N HA -0.180 4.561 4.740 0.001 0.000 0.193 331 N C 1.555 177.149 175.510 0.138 0.000 1.037 331 N CA 1.234 54.349 53.050 0.109 0.000 0.851 331 N CB -0.248 38.290 38.487 0.086 0.000 1.027 331 N HN 0.263 nan 8.380 nan 0.000 0.422 332 E N 0.610 120.880 120.200 0.117 0.000 2.097 332 E HA -0.206 4.145 4.350 0.001 0.000 0.196 332 E C 2.254 178.937 176.600 0.138 0.000 1.000 332 E CA 1.786 58.262 56.400 0.127 0.000 0.804 332 E CB -0.171 29.589 29.700 0.100 0.000 0.740 332 E HN 0.531 nan 8.360 nan 0.000 0.454 333 K N 1.096 121.569 120.400 0.121 0.000 2.147 333 K HA -0.126 4.195 4.320 0.001 0.000 0.205 333 K C 1.934 178.628 176.600 0.157 0.000 1.049 333 K CA 1.370 57.727 56.287 0.118 0.000 0.936 333 K CB -0.933 31.628 32.500 0.101 0.000 0.722 333 K HN 0.036 nan 8.250 nan 0.000 0.446 334 L N -0.020 121.322 121.223 0.198 0.000 2.027 334 L HA 0.002 4.343 4.340 0.001 0.000 0.206 334 L C 2.431 179.453 176.870 0.255 0.000 1.074 334 L CA 1.593 56.605 54.840 0.286 0.000 0.745 334 L CB -0.365 41.877 42.059 0.306 0.000 0.898 334 L HN 0.400 nan 8.230 nan 0.000 0.433 335 L N 0.001 121.360 121.223 0.228 0.000 2.012 335 L HA -0.246 4.095 4.340 0.001 0.000 0.210 335 L C 2.558 179.517 176.870 0.149 0.000 1.073 335 L CA 2.152 57.057 54.840 0.108 0.000 0.748 335 L CB -0.940 41.242 42.059 0.205 0.000 0.891 335 L HN 0.407 nan 8.230 nan 0.000 0.431 336 K N -0.738 119.793 120.400 0.218 0.000 2.097 336 K HA -0.247 4.074 4.320 0.001 0.000 0.206 336 K C 2.141 178.792 176.600 0.084 0.000 1.049 336 K CA 1.862 58.262 56.287 0.188 0.000 0.933 336 K CB -0.145 32.403 32.500 0.080 0.000 0.717 336 K HN 0.571 nan 8.250 nan 0.000 0.442 337 E N -1.176 119.040 120.200 0.025 0.000 2.122 337 E HA -0.114 4.236 4.350 0.001 0.000 0.190 337 E C 0.744 177.110 176.600 -0.390 0.000 0.977 337 E CA 0.839 57.144 56.400 -0.158 0.000 0.820 337 E CB 0.228 29.844 29.700 -0.141 0.000 0.770 337 E HN 0.399 nan 8.360 nan 0.000 0.462 338 Y N -2.031 118.178 120.300 -0.152 0.000 2.471 338 Y HA 0.317 4.867 4.550 0.001 0.000 0.249 338 Y C 1.705 177.123 175.900 -0.802 0.000 1.116 338 Y CA 0.154 58.085 58.100 -0.281 0.000 1.240 338 Y CB 1.181 39.586 38.460 -0.093 0.000 1.251 338 Y HN 0.058 nan 8.280 nan 0.000 0.527 339 G N -0.545 107.663 108.800 -0.986 0.000 3.026 339 G HA2 0.159 4.119 3.960 0.001 0.000 0.208 339 G HA3 0.159 4.119 3.960 0.001 0.000 0.208 339 G C -0.230 174.153 174.900 -0.861 0.000 1.169 339 G CA 0.398 44.658 45.100 -1.399 0.000 0.788 339 G HN 0.123 nan 8.290 nan 0.000 0.533 340 F N -0.995 118.813 119.950 -0.237 0.000 2.626 340 F HA 0.571 5.099 4.527 0.001 0.000 0.311 340 F C 0.297 176.063 175.800 -0.056 0.000 1.088 340 F CA -1.214 56.729 58.000 -0.095 0.000 0.949 340 F CB 1.580 40.539 39.000 -0.067 0.000 1.322 340 F HN 0.113 nan 8.300 nan 0.000 0.461 341 C N 0.604 120.020 119.300 0.193 0.000 3.259 341 C HA 0.829 5.289 4.460 0.001 0.000 0.328 341 C C -1.433 173.626 174.990 0.115 0.000 1.425 341 C CA -0.949 58.141 59.018 0.120 0.000 1.465 341 C CB 1.731 29.513 27.740 0.071 0.000 1.890 341 C HN 0.632 nan 8.230 nan 0.000 0.450 342 I N 2.290 122.911 120.570 0.085 0.000 2.390 342 I HA 0.384 4.555 4.170 0.001 0.000 0.283 342 I C -0.301 175.881 176.117 0.108 0.000 1.016 342 I CA -0.188 61.182 61.300 0.117 0.000 1.151 342 I CB 1.095 39.207 38.000 0.187 0.000 1.293 342 I HN 0.867 nan 8.210 nan 0.000 0.458 343 M N 5.948 125.606 119.600 0.096 0.000 2.149 343 M HA 0.275 4.756 4.480 0.001 0.000 0.342 343 M C -0.006 176.407 176.300 0.189 0.000 1.068 343 M CA 0.454 55.795 55.300 0.069 0.000 0.991 343 M CB 0.619 33.245 32.600 0.043 0.000 1.596 343 M HN 0.576 nan 8.290 nan 0.000 0.439 344 D N 2.165 122.738 120.400 0.289 0.000 3.996 344 D HA -0.300 4.340 4.640 0.001 0.000 0.140 344 D C -0.038 176.309 176.300 0.078 0.000 0.829 344 D CA 1.752 55.917 54.000 0.274 0.000 1.111 344 D CB -0.519 40.464 40.800 0.305 0.000 0.516 344 D HN 0.805 nan 8.370 nan 0.000 0.517 345 N N 1.473 120.154 118.700 -0.033 0.000 2.235 345 N HA 0.037 4.778 4.740 0.001 0.000 0.209 345 N C -0.144 174.983 175.510 -0.638 0.000 1.122 345 N CA 0.365 53.215 53.050 -0.333 0.000 0.845 345 N CB 0.510 38.740 38.487 -0.429 0.000 1.004 345 N HN 0.442 nan 8.380 nan 0.000 0.499 346 H N -0.271 118.656 119.070 -0.239 0.000 2.985 346 H HA 0.230 4.787 4.556 0.001 0.000 0.360 346 H C -0.599 174.696 175.328 -0.056 0.000 1.221 346 H CA -0.699 55.216 56.048 -0.223 0.000 1.121 346 H CB 2.283 31.809 29.762 -0.393 0.000 1.854 346 H HN -0.192 nan 8.280 nan 0.000 0.551 347 K N 1.965 122.435 120.400 0.117 0.000 2.297 347 K HA 0.126 4.446 4.320 0.001 0.000 0.286 347 K C -0.734 175.997 176.600 0.218 0.000 1.053 347 K CA -0.049 56.308 56.287 0.116 0.000 0.940 347 K CB 0.577 33.087 32.500 0.016 0.000 1.019 347 K HN 0.561 nan 8.250 nan 0.000 0.475 348 E N 3.659 124.004 120.200 0.242 0.000 2.266 348 E HA 0.173 4.524 4.350 0.001 0.000 0.268 348 E C -0.948 175.809 176.600 0.261 0.000 0.879 348 E CA -0.979 55.573 56.400 0.253 0.000 0.762 348 E CB 2.378 32.183 29.700 0.175 0.000 1.199 348 E HN 0.490 nan 8.360 nan 0.000 0.422 349 R N 2.314 122.926 120.500 0.187 0.000 2.438 349 R HA 0.292 4.633 4.340 0.001 0.000 0.287 349 R C -0.342 175.908 176.300 -0.084 0.000 1.077 349 R CA -0.136 55.896 56.100 -0.113 0.000 1.034 349 R CB 0.387 30.579 30.300 -0.181 0.000 0.993 349 R HN 0.451 nan 8.270 nan 0.000 0.459 350 I N 4.780 125.266 120.570 -0.140 0.000 2.365 350 I HA 0.165 4.336 4.170 0.001 0.000 0.291 350 I C 1.170 177.340 176.117 0.088 0.000 1.004 350 I CA -0.265 61.036 61.300 0.002 0.000 1.311 350 I CB 1.802 39.826 38.000 0.040 0.000 1.401 350 I HN 0.891 nan 8.210 nan 0.000 0.491 351 A N 6.056 128.919 122.820 0.071 0.000 1.828 351 A HA -0.132 4.189 4.320 0.001 0.000 0.215 351 A C 0.912 178.536 177.584 0.067 0.000 1.203 351 A CA 1.445 53.516 52.037 0.056 0.000 0.614 351 A CB -0.369 18.646 19.000 0.025 0.000 0.844 351 A HN 0.830 nan 8.150 nan 0.000 0.445 352 N N 0.230 118.965 118.700 0.058 0.000 2.936 352 N HA 0.332 5.072 4.740 0.001 0.000 0.243 352 N C -0.269 175.254 175.510 0.021 0.000 1.149 352 N CA -0.573 52.464 53.050 -0.022 0.000 0.914 352 N CB 0.299 38.788 38.487 0.003 0.000 1.179 352 N HN 0.452 nan 8.380 nan 0.000 0.502 353 F N -0.680 119.261 119.950 -0.014 0.000 2.776 353 F HA 0.443 4.970 4.527 0.001 0.000 0.300 353 F C 0.198 175.962 175.800 -0.060 0.000 1.116 353 F CA -0.663 57.330 58.000 -0.013 0.000 1.375 353 F CB 0.196 39.209 39.000 0.022 0.000 1.109 353 F HN -0.095 nan 8.300 nan 0.000 0.585 354 K N 2.574 122.741 120.400 -0.389 0.000 2.262 354 K HA 0.226 4.547 4.320 0.001 0.000 0.282 354 K C 0.113 176.586 176.600 -0.213 0.000 1.066 354 K CA -0.720 55.387 56.287 -0.300 0.000 0.901 354 K CB 1.080 33.364 32.500 -0.360 0.000 1.089 354 K HN 0.054 nan 8.250 nan 0.000 0.476 355 I N 3.042 123.449 120.570 -0.272 0.000 2.948 355 I HA -0.141 4.029 4.170 0.001 0.000 0.303 355 I C 0.839 176.833 176.117 -0.205 0.000 1.224 355 I CA 0.743 61.832 61.300 -0.352 0.000 1.442 355 I CB 0.065 37.737 38.000 -0.545 0.000 1.328 355 I HN 0.616 nan 8.210 nan 0.000 0.578 356 E N 7.333 127.459 120.200 -0.123 0.000 2.328 356 E HA 0.094 4.445 4.350 0.001 0.000 0.265 356 E C -2.090 174.459 176.600 -0.086 0.000 1.057 356 E CA -1.332 55.048 56.400 -0.035 0.000 0.916 356 E CB 0.335 30.105 29.700 0.116 0.000 0.993 356 E HN 0.306 nan 8.360 nan 0.000 0.446 357 P HA 0.074 nan 4.420 nan 0.000 0.271 357 P C -2.425 174.810 177.300 -0.107 0.000 1.216 357 P CA -1.161 61.890 63.100 -0.082 0.000 0.776 357 P CB 0.054 31.705 31.700 -0.083 0.000 0.881 358 P HA 0.276 nan 4.420 nan 0.000 0.269 358 P C 0.138 177.171 177.300 -0.445 0.000 1.215 358 P CA 0.419 63.449 63.100 -0.116 0.000 0.780 358 P CB 0.705 32.436 31.700 0.052 0.000 0.898 359 G N 0.503 108.901 108.800 -0.670 0.000 2.392 359 G HA2 0.364 4.324 3.960 0.001 0.000 0.260 359 G HA3 0.364 4.324 3.960 0.001 0.000 0.260 359 G C -1.894 172.617 174.900 -0.649 0.000 1.226 359 G CA -0.767 43.567 45.100 -1.275 0.000 0.913 359 G HN 0.442 nan 8.290 nan 0.000 0.483 360 L N 0.942 121.884 121.223 -0.470 0.000 2.296 360 L HA 0.511 4.852 4.340 0.001 0.000 0.286 360 L C -0.130 176.627 176.870 -0.189 0.000 1.023 360 L CA -0.716 53.991 54.840 -0.222 0.000 0.812 360 L CB 1.755 43.704 42.059 -0.183 0.000 1.223 360 L HN 0.553 nan 8.230 nan 0.000 0.421 361 F N 3.966 123.787 119.950 -0.215 0.000 2.629 361 F HA 0.035 4.564 4.527 0.002 0.000 0.377 361 F C 0.438 176.138 175.800 -0.167 0.000 1.101 361 F CA 0.293 58.182 58.000 -0.185 0.000 1.301 361 F CB 0.303 39.196 39.000 -0.179 0.000 1.062 361 F HN 0.411 nan 8.300 nan 0.000 0.583 362 R N 5.021 124.824 120.500 -1.163 0.000 2.494 362 R HA 0.296 4.636 4.340 0.001 0.000 0.284 362 R C 0.342 176.122 176.300 -0.866 0.000 1.525 362 R CA -0.486 55.230 56.100 -0.639 0.000 1.460 362 R CB 0.911 31.039 30.300 -0.288 0.000 1.134 362 R HN 0.882 nan 8.270 nan 0.000 0.592 363 G N 1.114 109.480 108.800 -0.723 0.000 2.588 363 G HA2 0.226 4.187 3.960 0.001 0.000 0.278 363 G HA3 0.226 4.187 3.960 0.001 0.000 0.278 363 G C -0.101 174.855 174.900 0.094 0.000 1.307 363 G CA -0.528 44.473 45.100 -0.165 0.000 1.016 363 G HN 0.234 nan 8.290 nan 0.000 0.503 364 R N -0.772 119.869 120.500 0.235 0.000 2.598 364 R HA 0.562 4.902 4.340 0.001 0.000 0.279 364 R C 0.995 177.393 176.300 0.163 0.000 0.984 364 R CA 0.364 56.545 56.100 0.135 0.000 0.999 364 R CB 0.610 30.972 30.300 0.103 0.000 1.114 364 R HN 1.125 nan 8.270 nan 0.000 0.493 365 G N 2.257 111.103 108.800 0.078 0.000 2.582 365 G HA2 -0.368 3.592 3.960 0.001 0.000 0.288 365 G HA3 -0.368 3.592 3.960 0.001 0.000 0.288 365 G C 0.021 174.980 174.900 0.099 0.000 1.247 365 G CA 0.261 45.401 45.100 0.066 0.000 0.972 365 G HN 0.694 nan 8.290 nan 0.000 0.557 366 N N 1.224 119.978 118.700 0.091 0.000 2.807 366 N HA 0.144 4.885 4.740 0.001 0.000 0.259 366 N C -0.173 175.416 175.510 0.132 0.000 1.149 366 N CA 0.115 53.230 53.050 0.108 0.000 1.042 366 N CB -0.342 38.190 38.487 0.076 0.000 1.367 366 N HN 0.657 nan 8.380 nan 0.000 0.516 367 H N 3.062 122.220 119.070 0.147 0.000 2.562 367 H HA 0.234 4.790 4.556 0.001 0.000 0.314 367 H C -1.331 174.098 175.328 0.169 0.000 1.079 367 H CA -1.717 54.438 56.048 0.180 0.000 1.349 367 H CB 1.500 31.432 29.762 0.283 0.000 1.432 367 H HN 0.397 nan 8.280 nan 0.000 0.479 368 P HA -0.101 nan 4.420 nan 0.000 0.230 368 P C -0.019 177.439 177.300 0.264 0.000 1.158 368 P CA 1.057 64.288 63.100 0.219 0.000 0.769 368 P CB 0.376 32.123 31.700 0.078 0.000 0.807 369 K N 0.137 120.797 120.400 0.433 0.000 2.440 369 K HA 0.215 4.536 4.320 0.001 0.000 0.206 369 K C 1.042 177.682 176.600 0.068 0.000 1.025 369 K CA -0.249 56.059 56.287 0.034 0.000 1.135 369 K CB -0.104 32.209 32.500 -0.312 0.000 0.856 369 K HN 0.295 nan 8.250 nan 0.000 0.502 370 M N -0.801 118.970 119.600 0.284 0.000 2.252 370 M HA 0.163 4.644 4.480 0.001 0.000 0.348 370 M C 0.797 177.113 176.300 0.027 0.000 1.334 370 M CA 1.377 56.885 55.300 0.346 0.000 1.071 370 M CB 0.163 33.065 32.600 0.505 0.000 1.763 370 M HN 0.314 nan 8.290 nan 0.000 0.452 371 G N 2.877 111.519 108.800 -0.263 0.000 2.241 371 G HA2 -0.217 3.744 3.960 0.001 0.000 0.244 371 G HA3 -0.217 3.744 3.960 0.001 0.000 0.244 371 G C 0.173 174.895 174.900 -0.297 0.000 0.998 371 G CA 0.136 44.698 45.100 -0.897 0.000 0.621 371 G HN 0.739 nan 8.290 nan 0.000 0.519 372 M N 0.803 120.352 119.600 -0.085 0.000 2.249 372 M HA 0.366 4.847 4.480 0.001 0.000 0.340 372 M C 0.661 176.968 176.300 0.011 0.000 1.166 372 M CA -0.221 55.061 55.300 -0.030 0.000 1.115 372 M CB 0.716 33.275 32.600 -0.069 0.000 1.606 372 M HN 0.274 nan 8.290 nan 0.000 0.448 373 L N 4.210 125.447 121.223 0.024 0.000 2.367 373 L HA 0.199 4.539 4.340 0.001 0.000 0.275 373 L C -0.462 176.421 176.870 0.023 0.000 1.129 373 L CA 0.427 55.294 54.840 0.045 0.000 0.839 373 L CB 0.305 42.416 42.059 0.088 0.000 1.133 373 L HN 0.479 nan 8.230 nan 0.000 0.453 374 K N 5.700 126.093 120.400 -0.010 0.000 2.227 374 K HA 0.344 4.665 4.320 0.001 0.000 0.280 374 K C -0.230 176.374 176.600 0.007 0.000 1.041 374 K CA -0.616 55.671 56.287 0.000 0.000 0.905 374 K CB 1.064 33.547 32.500 -0.030 0.000 1.068 374 K HN 0.666 nan 8.250 nan 0.000 0.470 375 R N 1.892 122.409 120.500 0.029 0.000 2.652 375 R HA 0.232 4.572 4.340 0.001 0.000 0.271 375 R C -0.190 176.124 176.300 0.024 0.000 1.129 375 R CA -0.680 55.443 56.100 0.037 0.000 1.200 375 R CB 0.614 30.934 30.300 0.033 0.000 1.146 375 R HN 0.494 nan 8.270 nan 0.000 0.581 376 R N 1.181 121.698 120.500 0.028 0.000 2.308 376 R HA 0.207 4.548 4.340 0.001 0.000 0.305 376 R C -0.372 175.925 176.300 -0.005 0.000 1.053 376 R CA -0.622 55.487 56.100 0.015 0.000 0.957 376 R CB 0.687 31.007 30.300 0.033 0.000 1.022 376 R HN 0.519 nan 8.270 nan 0.000 0.461 377 I N 5.789 126.329 120.570 -0.050 0.000 2.396 377 I HA 0.136 4.306 4.170 0.001 0.000 0.289 377 I C 0.334 176.473 176.117 0.036 0.000 1.056 377 I CA -0.110 61.133 61.300 -0.094 0.000 1.365 377 I CB 0.835 38.587 38.000 -0.414 0.000 1.407 377 I HN 0.610 nan 8.210 nan 0.000 0.509 378 M N 8.599 128.223 119.600 0.039 0.000 2.444 378 M HA 0.357 4.838 4.480 0.001 0.000 0.319 378 M C -1.439 174.936 176.300 0.126 0.000 1.183 378 M CA -2.580 52.724 55.300 0.006 0.000 1.032 378 M CB 0.565 33.160 32.600 -0.009 0.000 1.569 378 M HN 0.093 nan 8.290 nan 0.000 0.468 379 P HA -0.138 nan 4.420 nan 0.000 0.219 379 P C 0.527 177.966 177.300 0.232 0.000 1.146 379 P CA 1.318 64.500 63.100 0.136 0.000 0.808 379 P CB 0.278 31.728 31.700 -0.417 0.000 0.779 380 E N -1.064 119.216 120.200 0.134 0.000 2.478 380 E HA -0.105 4.246 4.350 0.001 0.000 0.198 380 E C 1.105 177.808 176.600 0.171 0.000 1.046 380 E CA 0.768 57.258 56.400 0.150 0.000 0.870 380 E CB -0.574 29.190 29.700 0.107 0.000 0.818 380 E HN 0.329 nan 8.360 nan 0.000 0.527 381 D N -0.582 119.928 120.400 0.183 0.000 2.392 381 D HA 0.034 4.674 4.640 0.001 0.000 0.206 381 D C 0.405 176.852 176.300 0.244 0.000 1.046 381 D CA 0.090 54.196 54.000 0.176 0.000 0.865 381 D CB 0.659 41.528 40.800 0.115 0.000 0.969 381 D HN 0.123 nan 8.370 nan 0.000 0.509 382 I N 1.873 122.626 120.570 0.304 0.000 2.519 382 I HA 0.230 4.400 4.170 0.001 0.000 0.287 382 I C 0.560 176.872 176.117 0.325 0.000 1.047 382 I CA -0.320 61.182 61.300 0.338 0.000 1.381 382 I CB 1.291 39.541 38.000 0.417 0.000 1.417 382 I HN -0.264 nan 8.210 nan 0.000 0.540 383 I N 5.840 126.567 120.570 0.262 0.000 2.404 383 I HA 0.354 4.524 4.170 0.001 0.000 0.293 383 I C -0.255 175.980 176.117 0.197 0.000 0.992 383 I CA -0.744 60.695 61.300 0.232 0.000 1.149 383 I CB 2.153 40.314 38.000 0.269 0.000 1.315 383 I HN 0.233 nan 8.210 nan 0.000 0.446 384 I N 4.895 125.483 120.570 0.030 0.000 2.359 384 I HA 0.294 4.464 4.170 0.001 0.000 0.294 384 I C -0.267 175.863 176.117 0.023 0.000 0.987 384 I CA -0.456 60.803 61.300 -0.068 0.000 1.225 384 I CB 1.197 38.920 38.000 -0.462 0.000 1.366 384 I HN 0.526 nan 8.210 nan 0.000 0.466 385 N N 5.956 124.707 118.700 0.084 0.000 2.407 385 N HA 0.665 5.406 4.740 0.001 0.000 0.277 385 N C -1.045 174.476 175.510 0.018 0.000 0.995 385 N CA -0.231 52.760 53.050 -0.099 0.000 0.903 385 N CB 1.225 39.396 38.487 -0.527 0.000 1.218 385 N HN 0.826 nan 8.380 nan 0.000 0.487 386 C N 0.970 120.239 119.300 -0.052 0.000 3.312 386 C HA 0.732 5.193 4.460 0.001 0.000 0.332 386 C C -0.243 174.720 174.990 -0.044 0.000 1.340 386 C CA -1.169 57.735 59.018 -0.191 0.000 1.265 386 C CB 0.538 28.097 27.740 -0.301 0.000 1.563 386 C HN 0.701 nan 8.230 nan 0.000 0.471 387 S N 0.938 116.436 115.700 -0.337 0.000 2.549 387 S HA 0.257 4.728 4.470 0.001 0.000 0.279 387 S C 0.811 175.327 174.600 -0.139 0.000 1.321 387 S CA -0.300 57.840 58.200 -0.102 0.000 1.054 387 S CB 0.604 63.641 63.200 -0.271 0.000 0.899 387 S HN 0.901 nan 8.310 nan 0.000 0.497 388 K N 1.473 121.748 120.400 -0.209 0.000 2.127 388 K HA -0.193 4.128 4.320 0.001 0.000 0.208 388 K C 1.201 177.669 176.600 -0.220 0.000 1.047 388 K CA 1.908 57.884 56.287 -0.519 0.000 0.927 388 K CB -0.429 31.803 32.500 -0.446 0.000 0.716 388 K HN 0.868 nan 8.250 nan 0.000 0.450 389 D N 0.174 120.531 120.400 -0.071 0.000 2.349 389 D HA 0.026 4.667 4.640 0.001 0.000 0.224 389 D C 0.421 176.781 176.300 0.100 0.000 1.029 389 D CA 0.090 54.121 54.000 0.052 0.000 0.879 389 D CB -0.067 40.839 40.800 0.176 0.000 0.906 389 D HN 0.115 nan 8.370 nan 0.000 0.528 390 A N 0.388 123.147 122.820 -0.100 0.000 2.286 390 A HA 0.337 4.658 4.320 0.001 0.000 0.286 390 A C 0.295 177.834 177.584 -0.074 0.000 1.097 390 A CA -0.713 51.221 52.037 -0.171 0.000 0.821 390 A CB 0.630 19.227 19.000 -0.671 0.000 1.076 390 A HN 0.095 nan 8.150 nan 0.000 0.490 391 K N 1.380 121.763 120.400 -0.029 0.000 2.379 391 K HA 0.361 4.682 4.320 0.001 0.000 0.284 391 K C -0.834 175.733 176.600 -0.055 0.000 1.044 391 K CA -0.252 56.029 56.287 -0.011 0.000 0.974 391 K CB 0.324 32.832 32.500 0.014 0.000 0.962 391 K HN 0.400 nan 8.250 nan 0.000 0.474 392 V N 7.615 127.527 119.914 -0.004 0.000 2.530 392 V HA 0.170 4.291 4.120 0.001 0.000 0.282 392 V C -1.657 174.487 176.094 0.084 0.000 1.048 392 V CA -1.470 60.838 62.300 0.013 0.000 0.997 392 V CB 0.743 32.628 31.823 0.103 0.000 0.987 392 V HN 0.884 nan 8.190 nan 0.000 0.477 393 P HA 0.160 nan 4.420 nan 0.000 0.271 393 P C -0.546 177.049 177.300 0.492 0.000 1.218 393 P CA -0.233 63.004 63.100 0.227 0.000 0.780 393 P CB 0.670 32.483 31.700 0.188 0.000 0.901 394 S N 3.570 119.493 115.700 0.372 0.000 2.475 394 S HA 0.369 4.840 4.470 0.001 0.000 0.281 394 S C -1.827 172.873 174.600 0.165 0.000 1.198 394 S CA -1.037 57.314 58.200 0.251 0.000 1.063 394 S CB 0.212 63.490 63.200 0.129 0.000 0.972 394 S HN 0.456 nan 8.310 nan 0.000 0.486 395 P HA 0.298 nan 4.420 nan 0.000 0.272 395 P C -2.749 174.362 177.300 -0.315 0.000 1.240 395 P CA -1.493 61.150 63.100 -0.762 0.000 0.791 395 P CB -0.742 30.187 31.700 -1.284 0.000 0.978 396 P HA 0.152 nan 4.420 nan 0.000 0.268 396 P C -2.300 174.946 177.300 -0.091 0.000 1.208 396 P CA -0.684 62.300 63.100 -0.194 0.000 0.777 396 P CB -1.252 30.218 31.700 -0.383 0.000 0.875 397 P HA 0.032 nan 4.420 nan 0.000 0.261 397 P C 0.850 178.155 177.300 0.008 0.000 1.183 397 P CA 1.533 64.623 63.100 -0.018 0.000 0.761 397 P CB -0.086 31.607 31.700 -0.011 0.000 0.785 398 G N 1.122 109.872 108.800 -0.082 0.000 2.157 398 G HA2 -0.191 3.770 3.960 0.001 0.000 0.239 398 G HA3 -0.191 3.770 3.960 0.001 0.000 0.239 398 G C 0.005 174.611 174.900 -0.490 0.000 0.982 398 G CA -0.198 44.764 45.100 -0.229 0.000 0.650 398 G HN 0.632 nan 8.290 nan 0.000 0.527 399 H N -0.610 118.339 119.070 -0.203 0.000 2.869 399 H HA 0.855 5.412 4.556 0.001 0.000 0.342 399 H C 0.088 175.248 175.328 -0.280 0.000 1.250 399 H CA -0.529 55.370 56.048 -0.249 0.000 1.217 399 H CB 1.452 31.009 29.762 -0.342 0.000 1.917 399 H HN 0.166 nan 8.280 nan 0.000 0.586 400 K N 0.233 120.553 120.400 -0.135 0.000 2.527 400 K HA 0.177 4.498 4.320 0.001 0.000 0.260 400 K C -1.327 175.199 176.600 -0.123 0.000 0.937 400 K CA -0.687 55.495 56.287 -0.176 0.000 0.826 400 K CB 2.245 34.715 32.500 -0.051 0.000 1.359 400 K HN 0.409 nan 8.250 nan 0.000 0.434 401 W N 2.301 123.662 121.300 0.103 0.000 2.129 401 W HA 0.180 4.841 4.660 0.001 0.000 0.349 401 W C 1.683 178.266 176.519 0.107 0.000 1.279 401 W CA -0.210 57.209 57.345 0.123 0.000 1.306 401 W CB 0.578 30.114 29.460 0.127 0.000 1.140 401 W HN 0.680 nan 8.180 nan 0.000 0.613 402 K N 0.287 120.932 120.400 0.409 0.000 2.062 402 K HA -0.119 4.202 4.320 0.001 0.000 0.205 402 K C 0.298 177.036 176.600 0.229 0.000 1.051 402 K CA 1.449 57.888 56.287 0.253 0.000 0.941 402 K CB 0.154 32.786 32.500 0.221 0.000 0.719 402 K HN 0.564 nan 8.250 nan 0.000 0.440 403 E N -0.787 119.566 120.200 0.256 0.000 2.407 403 E HA 0.246 4.597 4.350 0.001 0.000 0.279 403 E C -1.929 174.755 176.600 0.139 0.000 1.012 403 E CA -0.829 55.679 56.400 0.180 0.000 0.800 403 E CB 2.276 32.060 29.700 0.139 0.000 1.276 403 E HN -0.085 nan 8.360 nan 0.000 0.452 404 V N 3.364 123.313 119.914 0.058 0.000 2.443 404 V HA 0.483 4.604 4.120 0.001 0.000 0.293 404 V C -0.440 175.508 176.094 -0.244 0.000 1.021 404 V CA -0.589 61.669 62.300 -0.070 0.000 0.848 404 V CB 1.389 33.209 31.823 -0.004 0.000 0.998 404 V HN 0.639 nan 8.190 nan 0.000 0.424 405 R N 3.092 123.415 120.500 -0.295 0.000 2.892 405 R HA 0.700 5.041 4.340 0.001 0.000 0.265 405 R C -1.102 174.871 176.300 -0.544 0.000 1.025 405 R CA -0.859 54.993 56.100 -0.414 0.000 0.982 405 R CB 1.773 32.010 30.300 -0.106 0.000 1.185 405 R HN 0.651 nan 8.270 nan 0.000 0.484 406 H N 0.650 119.744 119.070 0.039 0.000 2.423 406 H HA 0.229 4.786 4.556 0.001 0.000 0.237 406 H C -1.274 174.093 175.328 0.066 0.000 1.391 406 H CA -0.723 55.378 56.048 0.088 0.000 1.453 406 H CB 0.729 30.536 29.762 0.076 0.000 1.484 406 H HN 0.597 nan 8.280 nan 0.000 0.505 407 D N 2.236 122.684 120.400 0.079 0.000 2.441 407 D HA 0.006 4.647 4.640 0.001 0.000 0.231 407 D C 0.808 176.982 176.300 -0.210 0.000 1.073 407 D CA -0.496 53.464 54.000 -0.068 0.000 0.850 407 D CB 0.713 41.450 40.800 -0.106 0.000 1.062 407 D HN 0.411 nan 8.370 nan 0.000 0.524 408 N N 3.253 121.619 118.700 -0.558 0.000 2.313 408 N HA -0.032 4.709 4.740 0.001 0.000 0.207 408 N C 0.346 175.397 175.510 -0.765 0.000 1.141 408 N CA -0.132 52.139 53.050 -1.297 0.000 0.830 408 N CB 0.344 37.758 38.487 -1.788 0.000 1.008 408 N HN 0.210 nan 8.380 nan 0.000 0.481 409 K N 0.127 120.279 120.400 -0.415 0.000 2.352 409 K HA 0.137 4.458 4.320 0.001 0.000 0.194 409 K C 0.948 177.434 176.600 -0.190 0.000 1.038 409 K CA 0.195 56.327 56.287 -0.258 0.000 1.023 409 K CB 0.661 33.066 32.500 -0.159 0.000 0.840 409 K HN 0.288 nan 8.250 nan 0.000 0.519 410 V N -1.219 118.571 119.914 -0.207 0.000 3.093 410 V HA 0.423 4.544 4.120 0.001 0.000 0.320 410 V C 1.229 177.254 176.094 -0.114 0.000 1.093 410 V CA -0.422 61.787 62.300 -0.151 0.000 1.016 410 V CB 1.428 33.143 31.823 -0.180 0.000 1.096 410 V HN 0.151 nan 8.190 nan 0.000 0.452 411 T N -2.586 111.929 114.554 -0.064 0.000 2.990 411 T HA 0.162 4.513 4.350 0.001 0.000 0.250 411 T C 0.619 175.331 174.700 0.020 0.000 1.041 411 T CA -0.022 62.105 62.100 0.045 0.000 1.010 411 T CB -0.057 68.840 68.868 0.047 0.000 1.003 411 T HN 0.894 nan 8.240 nan 0.000 0.499 412 W N 1.723 123.008 121.300 -0.025 0.000 2.093 412 W HA 0.488 5.148 4.660 0.000 0.000 0.352 412 W C 0.137 176.646 176.519 -0.015 0.000 1.294 412 W CA -1.092 56.237 57.345 -0.026 0.000 1.290 412 W CB 0.295 29.750 29.460 -0.008 0.000 1.149 412 W HN 0.010 nan 8.180 nan 0.000 0.606 413 L N 0.816 122.123 121.223 0.139 0.000 2.575 413 L HA 0.268 4.608 4.340 0.001 0.000 0.228 413 L C 0.036 176.930 176.870 0.041 0.000 1.075 413 L CA 0.037 54.739 54.840 -0.230 0.000 0.867 413 L CB -0.324 41.208 42.059 -0.878 0.000 1.097 413 L HN 0.166 nan 8.230 nan 0.000 0.485 414 V N -0.492 119.658 119.914 0.393 0.000 3.048 414 V HA 0.659 4.780 4.120 0.001 0.000 0.303 414 V C -0.680 175.642 176.094 0.380 0.000 1.214 414 V CA -0.490 62.055 62.300 0.409 0.000 0.984 414 V CB 2.056 34.022 31.823 0.239 0.000 1.054 414 V HN 0.309 nan 8.190 nan 0.000 0.430 415 S N 1.334 117.172 115.700 0.230 0.000 2.611 415 S HA 0.948 5.419 4.470 0.001 0.000 0.268 415 S C -1.636 173.044 174.600 0.134 0.000 1.156 415 S CA -0.635 57.431 58.200 -0.224 0.000 0.817 415 S CB 2.317 64.912 63.200 -1.007 0.000 1.122 415 S HN 1.950 nan 8.310 nan 0.000 0.466 416 W N -0.663 120.433 121.300 -0.339 0.000 2.929 416 W HA 0.652 5.313 4.660 0.003 0.000 0.363 416 W C -1.418 174.954 176.519 -0.245 0.000 1.168 416 W CA -0.392 56.834 57.345 -0.199 0.000 1.163 416 W CB 0.281 29.683 29.460 -0.096 0.000 1.455 416 W HN 1.003 nan 8.180 nan 0.000 0.568 417 T N -0.144 114.393 114.554 -0.028 0.000 2.771 417 T HA 0.308 4.659 4.350 0.001 0.000 0.281 417 T C -0.421 174.290 174.700 0.019 0.000 0.982 417 T CA -0.571 61.435 62.100 -0.158 0.000 0.978 417 T CB 1.791 70.593 68.868 -0.110 0.000 0.930 417 T HN 0.664 nan 8.240 nan 0.000 0.447 418 E N 3.768 123.903 120.200 -0.107 0.000 2.351 418 E HA -0.033 4.317 4.350 0.001 0.000 0.266 418 E C 1.243 177.850 176.600 0.011 0.000 1.031 418 E CA -0.224 56.194 56.400 0.029 0.000 0.911 418 E CB 0.524 30.199 29.700 -0.042 0.000 0.986 418 E HN 0.830 nan 8.360 nan 0.000 0.446 419 N N 6.042 124.771 118.700 0.048 0.000 2.094 419 N HA -0.246 4.494 4.740 0.001 0.000 0.191 419 N C 1.787 177.276 175.510 -0.035 0.000 1.023 419 N CA 1.559 54.617 53.050 0.012 0.000 0.857 419 N CB -0.433 38.070 38.487 0.027 0.000 1.013 419 N HN 0.519 nan 8.380 nan 0.000 0.426 420 I N 0.439 120.970 120.570 -0.064 0.000 2.315 420 I HA -0.153 4.017 4.170 0.001 0.000 0.248 420 I C 2.058 178.067 176.117 -0.181 0.000 1.117 420 I CA 1.115 62.321 61.300 -0.155 0.000 1.404 420 I CB -0.120 37.718 38.000 -0.270 0.000 1.071 420 I HN 0.151 nan 8.210 nan 0.000 0.419 421 Q N -0.114 119.601 119.800 -0.142 0.000 2.189 421 Q HA 0.222 4.563 4.340 0.001 0.000 0.223 421 Q C 1.328 177.285 176.000 -0.073 0.000 0.828 421 Q CA 0.650 56.389 55.803 -0.106 0.000 0.967 421 Q CB 1.356 30.045 28.738 -0.082 0.000 1.139 421 Q HN 0.540 nan 8.270 nan 0.000 0.497 422 G N 2.449 111.206 108.800 -0.072 0.000 2.203 422 G HA2 -0.288 3.673 3.960 0.001 0.000 0.263 422 G HA3 -0.288 3.673 3.960 0.001 0.000 0.263 422 G C 0.132 174.974 174.900 -0.097 0.000 1.012 422 G CA 0.682 45.740 45.100 -0.070 0.000 0.749 422 G HN 0.356 nan 8.290 nan 0.000 0.512 423 S N -0.514 115.117 115.700 -0.116 0.000 2.584 423 S HA 0.684 5.155 4.470 0.001 0.000 0.273 423 S C 0.488 174.915 174.600 -0.288 0.000 1.311 423 S CA -0.773 57.334 58.200 -0.156 0.000 1.034 423 S CB 1.997 65.126 63.200 -0.117 0.000 0.939 423 S HN 0.385 nan 8.310 nan 0.000 0.513 424 I N 2.474 122.816 120.570 -0.381 0.000 2.371 424 I HA 0.226 4.397 4.170 0.001 0.000 0.290 424 I C 0.384 175.896 176.117 -1.009 0.000 1.028 424 I CA -0.475 60.403 61.300 -0.703 0.000 1.345 424 I CB 0.486 38.034 38.000 -0.753 0.000 1.407 424 I HN 0.343 nan 8.210 nan 0.000 0.501 425 K N 6.367 125.972 120.400 -1.325 0.000 2.110 425 K HA 0.561 4.882 4.320 0.001 0.000 0.263 425 K C -1.075 174.592 176.600 -1.556 0.000 0.975 425 K CA -0.598 54.874 56.287 -1.357 0.000 0.895 425 K CB 1.844 33.328 32.500 -1.694 0.000 1.060 425 K HN 0.352 nan 8.250 nan 0.000 0.448 426 Y N 0.037 119.931 120.300 -0.676 0.000 2.605 426 Y HA 0.533 5.083 4.550 -0.001 0.000 0.343 426 Y C 0.083 175.898 175.900 -0.142 0.000 1.036 426 Y CA -1.072 56.777 58.100 -0.420 0.000 1.065 426 Y CB 1.810 40.072 38.460 -0.330 0.000 1.288 426 Y HN 0.256 nan 8.280 nan 0.000 0.481 427 I N 2.797 123.500 120.570 0.221 0.000 2.418 427 I HA 0.456 4.626 4.170 0.001 0.000 0.287 427 I C -0.815 175.398 176.117 0.160 0.000 1.008 427 I CA -0.314 61.091 61.300 0.176 0.000 1.104 427 I CB 1.251 39.360 38.000 0.182 0.000 1.264 427 I HN 0.528 nan 8.210 nan 0.000 0.438 428 M N 5.323 124.987 119.600 0.106 0.000 2.775 428 M HA 0.585 5.066 4.480 0.001 0.000 0.296 428 M C -0.571 175.754 176.300 0.041 0.000 1.248 428 M CA -0.833 54.511 55.300 0.074 0.000 0.800 428 M CB 1.990 34.626 32.600 0.060 0.000 1.765 428 M HN 0.285 nan 8.290 nan 0.000 0.472 429 L N 0.254 121.490 121.223 0.021 0.000 2.479 429 L HA 0.336 4.676 4.340 0.001 0.000 0.249 429 L C 0.151 177.026 176.870 0.009 0.000 1.178 429 L CA -0.668 54.180 54.840 0.014 0.000 0.811 429 L CB 0.090 42.155 42.059 0.011 0.000 1.187 429 L HN 0.610 nan 8.230 nan 0.000 0.480 430 N N -0.044 118.662 118.700 0.010 0.000 2.453 430 N HA 0.052 4.793 4.740 0.001 0.000 0.253 430 N C -1.895 173.616 175.510 0.001 0.000 1.252 430 N CA -0.795 52.258 53.050 0.006 0.000 0.917 430 N CB 0.913 39.408 38.487 0.014 0.000 1.117 430 N HN 0.249 nan 8.380 nan 0.000 0.442 431 P HA -0.157 nan 4.420 nan 0.000 0.218 431 P C 0.678 177.987 177.300 0.015 0.000 1.148 431 P CA 1.238 64.323 63.100 -0.024 0.000 0.822 431 P CB 0.074 31.732 31.700 -0.071 0.000 0.784 432 S N -2.382 113.345 115.700 0.044 0.000 2.537 432 S HA -0.017 4.453 4.470 0.001 0.000 0.240 432 S C 1.145 175.843 174.600 0.163 0.000 0.981 432 S CA 0.246 58.527 58.200 0.135 0.000 0.948 432 S CB -1.094 62.188 63.200 0.135 0.000 0.759 432 S HN -0.011 nan 8.310 nan 0.000 0.531 433 S N 1.856 117.586 115.700 0.051 0.000 2.572 433 S HA 0.139 4.610 4.470 0.001 0.000 0.267 433 S C 1.482 175.892 174.600 -0.317 0.000 1.361 433 S CA -0.545 57.633 58.200 -0.037 0.000 1.009 433 S CB 0.664 63.830 63.200 -0.057 0.000 0.888 433 S HN 0.552 nan 8.310 nan 0.000 0.553 434 R N 1.242 121.413 120.500 -0.548 0.000 2.062 434 R HA 0.050 4.390 4.340 0.001 0.000 0.226 434 R C 2.140 177.893 176.300 -0.913 0.000 1.125 434 R CA 1.328 56.573 56.100 -1.425 0.000 0.966 434 R CB -0.587 29.134 30.300 -0.966 0.000 0.861 434 R HN 0.759 nan 8.270 nan 0.000 0.433 435 I N 1.127 121.448 120.570 -0.416 0.000 2.423 435 I HA -0.255 3.915 4.170 0.001 0.000 0.254 435 I C 1.772 177.750 176.117 -0.232 0.000 1.151 435 I CA 1.357 62.511 61.300 -0.243 0.000 1.421 435 I CB 0.097 38.057 38.000 -0.066 0.000 1.079 435 I HN 0.109 nan 8.210 nan 0.000 0.431 436 K N 0.218 120.478 120.400 -0.233 0.000 2.078 436 K HA 0.123 4.444 4.320 0.001 0.000 0.203 436 K C 2.005 178.496 176.600 -0.183 0.000 1.043 436 K CA 1.220 57.415 56.287 -0.154 0.000 0.960 436 K CB -0.979 31.470 32.500 -0.084 0.000 0.761 436 K HN 0.375 nan 8.250 nan 0.000 0.448 437 G N 1.370 110.024 108.800 -0.244 0.000 2.470 437 G HA2 -0.260 3.700 3.960 0.001 0.000 0.220 437 G HA3 -0.260 3.700 3.960 0.001 0.000 0.220 437 G C 1.491 176.223 174.900 -0.279 0.000 1.121 437 G CA 0.687 45.690 45.100 -0.162 0.000 0.766 437 G HN 0.392 nan 8.290 nan 0.000 0.553 438 E N -0.035 119.872 120.200 -0.489 0.000 2.076 438 E HA -0.072 4.279 4.350 0.001 0.000 0.190 438 E C 2.344 178.875 176.600 -0.115 0.000 0.979 438 E CA 0.962 57.239 56.400 -0.206 0.000 0.807 438 E CB 0.012 29.518 29.700 -0.322 0.000 0.761 438 E HN 0.327 nan 8.360 nan 0.000 0.454 439 K N 1.081 121.391 120.400 -0.150 0.000 2.097 439 K HA -0.185 4.136 4.320 0.001 0.000 0.206 439 K C 1.591 178.141 176.600 -0.085 0.000 1.049 439 K CA 1.856 58.075 56.287 -0.113 0.000 0.933 439 K CB -0.145 32.292 32.500 -0.105 0.000 0.717 439 K HN 0.010 nan 8.250 nan 0.000 0.442 440 D N -0.967 119.395 120.400 -0.064 0.000 2.149 440 D HA -0.136 4.504 4.640 0.001 0.000 0.201 440 D C 1.360 177.718 176.300 0.096 0.000 0.972 440 D CA 0.867 54.870 54.000 0.005 0.000 0.835 440 D CB -0.181 40.697 40.800 0.131 0.000 0.966 440 D HN 0.388 nan 8.370 nan 0.000 0.476 441 W N 1.748 122.841 121.300 -0.346 0.000 2.363 441 W HA -0.094 4.567 4.660 0.002 0.000 0.296 441 W C 2.011 178.497 176.519 -0.055 0.000 1.212 441 W CA 1.292 58.374 57.345 -0.439 0.000 1.260 441 W CB -0.852 28.160 29.460 -0.747 0.000 1.131 441 W HN 0.085 nan 8.180 nan 0.000 0.530 442 Q N 0.603 120.384 119.800 -0.032 0.000 2.172 442 Q HA -0.199 4.141 4.340 0.001 0.000 0.200 442 Q C 2.370 178.346 176.000 -0.040 0.000 0.964 442 Q CA 1.756 57.479 55.803 -0.133 0.000 0.855 442 Q CB -0.327 28.308 28.738 -0.171 0.000 0.918 442 Q HN 0.312 nan 8.270 nan 0.000 0.444 443 K N -0.337 120.035 120.400 -0.046 0.000 2.002 443 K HA -0.204 4.116 4.320 0.001 0.000 0.209 443 K C 1.762 178.330 176.600 -0.054 0.000 1.048 443 K CA 1.703 57.919 56.287 -0.119 0.000 0.930 443 K CB -0.303 32.035 32.500 -0.271 0.000 0.714 443 K HN 0.288 nan 8.250 nan 0.000 0.438 444 Y N 1.268 121.706 120.300 0.231 0.000 2.224 444 Y HA -0.168 4.383 4.550 0.002 0.000 0.289 444 Y C 2.534 178.594 175.900 0.266 0.000 1.146 444 Y CA 0.933 59.239 58.100 0.343 0.000 1.182 444 Y CB -0.023 38.730 38.460 0.488 0.000 0.983 444 Y HN 0.169 nan 8.280 nan 0.000 0.524 445 E N -0.098 120.296 120.200 0.323 0.000 2.070 445 E HA -0.196 4.154 4.350 0.001 0.000 0.197 445 E C 2.209 178.848 176.600 0.065 0.000 1.004 445 E CA 1.909 58.407 56.400 0.164 0.000 0.805 445 E CB -0.682 29.039 29.700 0.034 0.000 0.744 445 E HN 0.407 nan 8.360 nan 0.000 0.451 446 T N 1.072 115.649 114.554 0.038 0.000 2.720 446 T HA -0.145 4.206 4.350 0.001 0.000 0.268 446 T C 1.863 176.564 174.700 0.001 0.000 1.037 446 T CA 1.634 63.731 62.100 -0.006 0.000 1.144 446 T CB -0.257 68.596 68.868 -0.025 0.000 0.864 446 T HN 0.309 nan 8.240 nan 0.000 0.444 447 A N 1.575 124.454 122.820 0.097 0.000 2.019 447 A HA -0.106 4.215 4.320 0.001 0.000 0.219 447 A C 2.328 179.990 177.584 0.131 0.000 1.164 447 A CA 1.244 53.397 52.037 0.193 0.000 0.644 447 A CB -0.403 18.871 19.000 0.458 0.000 0.805 447 A HN 0.473 nan 8.150 nan 0.000 0.449 448 R N -0.910 119.545 120.500 -0.075 0.000 2.119 448 R HA 0.048 4.389 4.340 0.001 0.000 0.222 448 R C 2.261 178.459 176.300 -0.170 0.000 1.088 448 R CA 0.914 56.807 56.100 -0.344 0.000 0.984 448 R CB -0.211 29.829 30.300 -0.432 0.000 0.884 448 R HN 0.433 nan 8.270 nan 0.000 0.447 449 R N 0.538 120.969 120.500 -0.114 0.000 2.115 449 R HA -0.085 4.256 4.340 0.001 0.000 0.230 449 R C 2.160 178.368 176.300 -0.154 0.000 1.111 449 R CA 0.872 56.905 56.100 -0.112 0.000 0.976 449 R CB -0.306 29.941 30.300 -0.089 0.000 0.870 449 R HN 0.109 nan 8.270 nan 0.000 0.445 450 L N 1.783 122.883 121.223 -0.204 0.000 2.056 450 L HA -0.153 4.187 4.340 0.001 0.000 0.207 450 L C 2.233 178.868 176.870 -0.392 0.000 1.078 450 L CA 1.840 56.463 54.840 -0.363 0.000 0.749 450 L CB -0.559 41.175 42.059 -0.542 0.000 0.901 450 L HN -0.023 nan 8.230 nan 0.000 0.433 451 K N 0.002 120.249 120.400 -0.255 0.000 2.059 451 K HA -0.272 4.049 4.320 0.001 0.000 0.212 451 K C 1.984 178.543 176.600 -0.068 0.000 1.050 451 K CA 2.177 58.440 56.287 -0.041 0.000 0.927 451 K CB -0.197 32.388 32.500 0.141 0.000 0.714 451 K HN 0.362 nan 8.250 nan 0.000 0.447 452 K N -0.321 120.022 120.400 -0.094 0.000 2.515 452 K HA -0.079 4.241 4.320 0.001 0.000 0.196 452 K C 1.334 177.884 176.600 -0.083 0.000 1.038 452 K CA 1.042 57.284 56.287 -0.074 0.000 0.967 452 K CB -0.003 32.453 32.500 -0.073 0.000 0.780 452 K HN 0.509 nan 8.250 nan 0.000 0.483 453 C N -3.710 115.517 119.300 -0.123 0.000 3.596 453 C HA 0.312 4.773 4.460 0.001 0.000 0.268 453 C C 1.672 176.586 174.990 -0.127 0.000 1.912 453 C CA -0.919 58.034 59.018 -0.109 0.000 1.721 453 C CB -0.938 26.738 27.740 -0.107 0.000 3.328 453 C HN 0.104 nan 8.230 nan 0.000 0.500 454 V N 2.361 122.179 119.914 -0.161 0.000 2.237 454 V HA -0.155 3.965 4.120 0.001 0.000 0.245 454 V C 2.311 178.371 176.094 -0.058 0.000 1.046 454 V CA 2.760 64.969 62.300 -0.152 0.000 1.007 454 V CB -0.365 31.314 31.823 -0.239 0.000 0.638 454 V HN 0.551 nan 8.190 nan 0.000 0.445 455 D N -0.343 120.037 120.400 -0.034 0.000 2.271 455 D HA -0.203 4.438 4.640 0.001 0.000 0.207 455 D C 2.053 178.301 176.300 -0.087 0.000 0.983 455 D CA 1.647 55.625 54.000 -0.038 0.000 0.878 455 D CB -0.037 40.757 40.800 -0.010 0.000 0.920 455 D HN 0.502 nan 8.370 nan 0.000 0.479 456 K N 1.335 121.685 120.400 -0.084 0.000 2.044 456 K HA -0.025 4.296 4.320 0.001 0.000 0.204 456 K C 2.065 178.591 176.600 -0.122 0.000 1.049 456 K CA 0.749 56.980 56.287 -0.094 0.000 0.945 456 K CB -0.604 31.852 32.500 -0.073 0.000 0.724 456 K HN 0.077 nan 8.250 nan 0.000 0.440 457 I N 0.862 121.373 120.570 -0.098 0.000 2.163 457 I HA -0.315 3.856 4.170 0.001 0.000 0.243 457 I C 2.469 178.452 176.117 -0.224 0.000 1.085 457 I CA 1.526 62.786 61.300 -0.067 0.000 1.347 457 I CB -0.391 37.636 38.000 0.045 0.000 1.044 457 I HN 0.197 nan 8.210 nan 0.000 0.408 458 R N 0.740 121.034 120.500 -0.342 0.000 2.094 458 R HA -0.206 4.135 4.340 0.001 0.000 0.239 458 R C 2.159 177.896 176.300 -0.938 0.000 1.137 458 R CA 2.029 57.588 56.100 -0.900 0.000 0.943 458 R CB -0.530 29.536 30.300 -0.390 0.000 0.850 458 R HN 0.346 nan 8.270 nan 0.000 0.433 459 N N 0.430 118.853 118.700 -0.462 0.000 2.149 459 N HA -0.179 4.562 4.740 0.001 0.000 0.188 459 N C 1.703 177.000 175.510 -0.356 0.000 1.019 459 N CA 1.091 53.931 53.050 -0.350 0.000 0.857 459 N CB -0.094 38.276 38.487 -0.195 0.000 0.997 459 N HN 0.274 nan 8.380 nan 0.000 0.426 460 Q N -0.499 119.122 119.800 -0.298 0.000 2.016 460 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 460 Q C 2.076 177.948 176.000 -0.213 0.000 0.978 460 Q CA 1.677 57.369 55.803 -0.184 0.000 0.833 460 Q CB -0.218 28.479 28.738 -0.069 0.000 0.895 460 Q HN 0.726 nan 8.270 nan 0.000 0.427 461 Y N -0.719 119.425 120.300 -0.260 0.000 2.181 461 Y HA -0.150 4.401 4.550 0.001 0.000 0.288 461 Y C 2.099 177.371 175.900 -1.047 0.000 1.146 461 Y CA 0.844 58.688 58.100 -0.427 0.000 1.164 461 Y CB -0.514 37.803 38.460 -0.239 0.000 0.982 461 Y HN -0.055 nan 8.280 nan 0.000 0.515 462 R N 0.800 120.684 120.500 -1.027 0.000 2.117 462 R HA -0.188 4.153 4.340 0.001 0.000 0.243 462 R C 2.647 178.496 176.300 -0.752 0.000 1.143 462 R CA 1.957 57.118 56.100 -1.565 0.000 0.968 462 R CB -0.696 29.064 30.300 -0.901 0.000 0.863 462 R HN 0.737 nan 8.270 nan 0.000 0.444 463 E N 1.607 121.551 120.200 -0.427 0.000 2.072 463 E HA -0.178 4.173 4.350 0.001 0.000 0.191 463 E C 1.563 178.092 176.600 -0.118 0.000 0.985 463 E CA 1.552 57.837 56.400 -0.192 0.000 0.801 463 E CB -0.535 29.082 29.700 -0.138 0.000 0.750 463 E HN 0.345 nan 8.360 nan 0.000 0.452 464 D N -0.496 119.815 120.400 -0.148 0.000 2.221 464 D HA -0.146 4.494 4.640 0.001 0.000 0.204 464 D C 1.629 177.989 176.300 0.100 0.000 0.982 464 D CA 0.901 54.884 54.000 -0.029 0.000 0.857 464 D CB -0.326 40.466 40.800 -0.014 0.000 0.934 464 D HN 0.656 nan 8.370 nan 0.000 0.475 465 W N 1.234 122.564 121.300 0.050 0.000 2.341 465 W HA -0.115 4.544 4.660 -0.001 0.000 0.283 465 W C 2.102 178.629 176.519 0.013 0.000 1.215 465 W CA 0.435 57.797 57.345 0.027 0.000 1.211 465 W CB -0.577 28.875 29.460 -0.014 0.000 1.131 465 W HN -0.046 nan 8.180 nan 0.000 0.552 466 K N 0.394 120.920 120.400 0.209 0.000 2.365 466 K HA 0.030 4.351 4.320 0.001 0.000 0.197 466 K C 0.990 177.639 176.600 0.082 0.000 1.042 466 K CA 0.114 56.472 56.287 0.118 0.000 0.987 466 K CB -0.537 32.008 32.500 0.075 0.000 0.779 466 K HN -0.153 nan 8.250 nan 0.000 0.484 467 S N 0.357 116.106 115.700 0.082 0.000 2.537 467 S HA 0.008 4.479 4.470 0.001 0.000 0.280 467 S C 1.469 176.103 174.600 0.057 0.000 1.335 467 S CA 0.835 59.069 58.200 0.057 0.000 1.025 467 S CB 0.748 63.979 63.200 0.052 0.000 0.836 467 S HN 0.415 nan 8.310 nan 0.000 0.523 468 K N 2.708 123.131 120.400 0.038 0.000 2.021 468 K HA 0.159 4.480 4.320 0.001 0.000 0.205 468 K C 0.983 177.608 176.600 0.042 0.000 1.047 468 K CA 1.407 57.715 56.287 0.034 0.000 0.943 468 K CB -0.854 31.659 32.500 0.021 0.000 0.725 468 K HN 0.831 nan 8.250 nan 0.000 0.439 469 E N 0.532 120.752 120.200 0.033 0.000 2.328 469 E HA 0.108 4.459 4.350 0.001 0.000 0.265 469 E C 1.017 177.651 176.600 0.057 0.000 1.057 469 E CA -0.253 56.166 56.400 0.032 0.000 0.916 469 E CB 0.472 30.177 29.700 0.009 0.000 0.993 469 E HN 0.426 nan 8.360 nan 0.000 0.446 470 M N 5.516 125.163 119.600 0.079 0.000 2.202 470 M HA -0.222 4.258 4.480 0.001 0.000 0.262 470 M C 1.967 178.324 176.300 0.095 0.000 1.063 470 M CA 1.757 57.140 55.300 0.139 0.000 1.097 470 M CB -0.012 32.685 32.600 0.161 0.000 1.382 470 M HN 0.460 nan 8.290 nan 0.000 0.413 471 K N 0.065 120.484 120.400 0.032 0.000 2.044 471 K HA -0.171 4.149 4.320 0.001 0.000 0.210 471 K C 1.492 178.077 176.600 -0.024 0.000 1.049 471 K CA 2.228 58.505 56.287 -0.016 0.000 0.927 471 K CB -0.366 32.120 32.500 -0.023 0.000 0.713 471 K HN 0.346 nan 8.250 nan 0.000 0.443 472 V N 1.584 121.493 119.914 -0.009 0.000 2.469 472 V HA -0.229 3.892 4.120 0.001 0.000 0.251 472 V C 2.465 178.589 176.094 0.050 0.000 1.064 472 V CA 1.919 64.207 62.300 -0.021 0.000 1.066 472 V CB -0.606 31.204 31.823 -0.022 0.000 0.667 472 V HN 0.363 nan 8.190 nan 0.000 0.461 473 R N -0.418 120.159 120.500 0.129 0.000 2.062 473 R HA -0.113 4.227 4.340 0.001 0.000 0.229 473 R C 2.464 178.926 176.300 0.271 0.000 1.128 473 R CA 1.375 57.644 56.100 0.281 0.000 0.960 473 R CB -0.333 30.208 30.300 0.401 0.000 0.855 473 R HN 0.578 nan 8.270 nan 0.000 0.432 474 Q N 0.198 120.024 119.800 0.043 0.000 2.096 474 Q HA -0.193 4.147 4.340 0.001 0.000 0.204 474 Q C 2.226 178.022 176.000 -0.340 0.000 0.982 474 Q CA 1.412 57.071 55.803 -0.241 0.000 0.850 474 Q CB -0.175 28.375 28.738 -0.312 0.000 0.901 474 Q HN 0.247 nan 8.270 nan 0.000 0.422 475 R N 0.401 120.779 120.500 -0.204 0.000 2.082 475 R HA -0.202 4.139 4.340 0.001 0.000 0.234 475 R C 2.249 178.457 176.300 -0.153 0.000 1.136 475 R CA 1.540 57.522 56.100 -0.197 0.000 0.935 475 R CB -0.380 29.863 30.300 -0.095 0.000 0.842 475 R HN 0.271 nan 8.270 nan 0.000 0.430 476 A N 0.048 122.869 122.820 0.001 0.000 1.940 476 A HA -0.128 4.193 4.320 0.001 0.000 0.219 476 A C 2.291 179.959 177.584 0.140 0.000 1.176 476 A CA 1.733 53.827 52.037 0.095 0.000 0.631 476 A CB -0.523 18.593 19.000 0.193 0.000 0.814 476 A HN 0.272 nan 8.150 nan 0.000 0.446 477 V N -0.372 119.618 119.914 0.126 0.000 2.379 477 V HA -0.193 3.928 4.120 0.001 0.000 0.245 477 V C 3.052 178.877 176.094 -0.448 0.000 1.044 477 V CA 1.731 63.989 62.300 -0.069 0.000 1.036 477 V CB -1.188 30.735 31.823 0.166 0.000 0.664 477 V HN 0.630 nan 8.190 nan 0.000 0.453 478 A N 0.076 122.536 122.820 -0.601 0.000 1.873 478 A HA -0.255 4.065 4.320 0.001 0.000 0.218 478 A C 2.170 179.532 177.584 -0.369 0.000 1.193 478 A CA 2.332 53.966 52.037 -0.672 0.000 0.629 478 A CB -0.759 17.672 19.000 -0.947 0.000 0.826 478 A HN 0.438 nan 8.150 nan 0.000 0.447 479 L N -1.510 119.493 121.223 -0.367 0.000 2.191 479 L HA -0.141 4.200 4.340 0.001 0.000 0.212 479 L C 2.212 178.786 176.870 -0.494 0.000 1.103 479 L CA 2.124 56.710 54.840 -0.422 0.000 0.769 479 L CB -1.085 40.766 42.059 -0.348 0.000 0.908 479 L HN 0.559 nan 8.230 nan 0.000 0.438 480 Y N -0.197 119.697 120.300 -0.676 0.000 2.097 480 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 480 Y C 2.194 178.012 175.900 -0.136 0.000 1.152 480 Y CA 1.827 59.596 58.100 -0.552 0.000 1.136 480 Y CB -0.958 37.309 38.460 -0.322 0.000 0.975 480 Y HN 0.247 nan 8.280 nan 0.000 0.498 481 F N -0.400 119.434 119.950 -0.194 0.000 2.095 481 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 481 F C 2.493 178.133 175.800 -0.266 0.000 1.104 481 F CA 1.154 59.004 58.000 -0.250 0.000 1.232 481 F CB -0.505 38.462 39.000 -0.055 0.000 0.987 481 F HN 0.040 nan 8.300 nan 0.000 0.475 482 I N 0.259 120.796 120.570 -0.056 0.000 2.127 482 I HA -0.346 3.825 4.170 0.001 0.000 0.241 482 I C 2.245 178.270 176.117 -0.152 0.000 1.075 482 I CA 1.733 62.929 61.300 -0.173 0.000 1.334 482 I CB -0.441 37.352 38.000 -0.344 0.000 1.040 482 I HN 0.124 nan 8.210 nan 0.000 0.405 483 D N 0.987 121.246 120.400 -0.234 0.000 2.087 483 D HA -0.271 4.370 4.640 0.001 0.000 0.192 483 D C 2.160 178.544 176.300 0.139 0.000 0.993 483 D CA 1.748 55.799 54.000 0.086 0.000 0.828 483 D CB -0.073 40.862 40.800 0.225 0.000 0.968 483 D HN 0.127 nan 8.370 nan 0.000 0.448 484 K N -0.741 119.657 120.400 -0.004 0.000 2.116 484 K HA 0.021 4.342 4.320 0.001 0.000 0.203 484 K C 1.922 178.494 176.600 -0.047 0.000 1.052 484 K CA 0.697 56.965 56.287 -0.033 0.000 0.952 484 K CB 0.087 32.438 32.500 -0.248 0.000 0.729 484 K HN 0.226 nan 8.250 nan 0.000 0.446 485 L N -0.528 120.638 121.223 -0.096 0.000 2.638 485 L HA 0.316 4.657 4.340 0.001 0.000 0.232 485 L C 0.515 177.299 176.870 -0.144 0.000 1.099 485 L CA 0.260 55.014 54.840 -0.144 0.000 0.883 485 L CB 0.537 42.418 42.059 -0.297 0.000 1.136 485 L HN 0.182 nan 8.230 nan 0.000 0.492 486 A N 0.890 123.659 122.820 -0.085 0.000 3.115 486 A HA -0.161 4.160 4.320 0.001 0.000 0.255 486 A C 0.161 177.674 177.584 -0.119 0.000 1.380 486 A CA 0.193 52.197 52.037 -0.054 0.000 0.806 486 A CB -2.411 16.546 19.000 -0.071 0.000 1.044 486 A HN 0.264 nan 8.150 nan 0.000 0.589 487 L N 0.313 121.444 121.223 -0.154 0.000 2.397 487 L HA 0.325 4.665 4.340 0.001 0.000 0.271 487 L C 1.460 178.279 176.870 -0.085 0.000 1.148 487 L CA -0.425 54.306 54.840 -0.182 0.000 0.825 487 L CB 0.440 42.375 42.059 -0.206 0.000 1.117 487 L HN 0.482 nan 8.230 nan 0.000 0.456 488 R N 1.303 121.765 120.500 -0.063 0.000 2.726 488 R HA 0.183 4.524 4.340 0.001 0.000 0.272 488 R C 1.196 177.481 176.300 -0.025 0.000 1.097 488 R CA 0.138 56.233 56.100 -0.009 0.000 1.198 488 R CB 0.440 30.750 30.300 0.017 0.000 1.114 488 R HN 0.835 nan 8.270 nan 0.000 0.550 489 A N 1.226 124.044 122.820 -0.003 0.000 1.869 489 A HA -0.132 4.189 4.320 0.001 0.000 0.218 489 A C 1.279 178.846 177.584 -0.028 0.000 1.203 489 A CA 1.955 53.982 52.037 -0.015 0.000 0.638 489 A CB -1.123 17.880 19.000 0.004 0.000 0.831 489 A HN 1.023 nan 8.150 nan 0.000 0.450 490 G N -0.591 108.197 108.800 -0.021 0.000 2.401 490 G HA2 -0.202 3.758 3.960 0.001 0.000 0.283 490 G HA3 -0.202 3.758 3.960 0.001 0.000 0.283 490 G C -0.255 174.636 174.900 -0.015 0.000 1.117 490 G CA 0.104 45.185 45.100 -0.031 0.000 1.051 490 G HN 0.627 nan 8.290 nan 0.000 0.510 491 N N -0.027 118.670 118.700 -0.004 0.000 2.381 491 N HA 0.144 4.885 4.740 0.001 0.000 0.241 491 N C 0.462 175.973 175.510 0.002 0.000 1.279 491 N CA 0.190 53.240 53.050 0.000 0.000 0.896 491 N CB 0.642 39.132 38.487 0.006 0.000 1.118 491 N HN 0.649 nan 8.380 nan 0.000 0.438 492 E N 1.556 121.759 120.200 0.004 0.000 2.180 492 E HA 0.035 4.386 4.350 0.001 0.000 0.283 492 E C -0.561 176.042 176.600 0.005 0.000 1.061 492 E CA -0.228 56.175 56.400 0.006 0.000 0.861 492 E CB 0.480 30.183 29.700 0.006 0.000 1.056 492 E HN 0.221 nan 8.360 nan 0.000 0.407 493 K N 3.219 123.623 120.400 0.006 0.000 2.185 493 K HA 0.072 4.392 4.320 0.001 0.000 0.271 493 K C -0.042 176.559 176.600 0.001 0.000 1.013 493 K CA -0.328 55.962 56.287 0.004 0.000 0.943 493 K CB 0.977 33.479 32.500 0.003 0.000 0.998 493 K HN 0.556 nan 8.250 nan 0.000 0.468 494 E N 1.866 122.064 120.200 -0.002 0.000 2.290 494 E HA 0.038 4.388 4.350 0.001 0.000 0.277 494 E C -0.397 176.198 176.600 -0.008 0.000 1.035 494 E CA -0.261 56.137 56.400 -0.005 0.000 0.873 494 E CB 0.635 30.331 29.700 -0.007 0.000 1.029 494 E HN 0.605 nan 8.360 nan 0.000 0.419 495 E N 2.488 122.685 120.200 -0.005 0.000 2.437 495 E HA 0.178 4.529 4.350 0.001 0.000 0.263 495 E C 1.126 177.720 176.600 -0.010 0.000 1.030 495 E CA 0.217 56.614 56.400 -0.005 0.000 0.934 495 E CB -0.006 29.695 29.700 0.001 0.000 0.943 495 E HN 0.939 nan 8.360 nan 0.000 0.444 496 G N 0.739 109.531 108.800 -0.014 0.000 2.196 496 G HA2 -0.313 3.648 3.960 0.001 0.000 0.268 496 G HA3 -0.313 3.648 3.960 0.001 0.000 0.268 496 G C 1.002 175.888 174.900 -0.024 0.000 0.975 496 G CA 0.922 46.014 45.100 -0.013 0.000 0.648 496 G HN 0.600 nan 8.290 nan 0.000 0.538 497 E N -0.071 120.107 120.200 -0.037 0.000 2.127 497 E HA 0.109 4.460 4.350 0.001 0.000 0.191 497 E C 1.698 178.252 176.600 -0.076 0.000 0.964 497 E CA 1.643 58.025 56.400 -0.029 0.000 0.832 497 E CB -0.069 29.621 29.700 -0.017 0.000 0.790 497 E HN 0.693 nan 8.360 nan 0.000 0.465 498 T N -0.713 113.733 114.554 -0.180 0.000 2.762 498 T HA 0.738 5.089 4.350 0.001 0.000 0.272 498 T C 0.078 174.536 174.700 -0.403 0.000 0.982 498 T CA -0.654 61.189 62.100 -0.429 0.000 1.013 498 T CB 1.469 70.252 68.868 -0.143 0.000 1.309 498 T HN 0.090 nan 8.240 nan 0.000 0.572 499 A N 0.263 122.868 122.820 -0.359 0.000 2.313 499 A HA 0.473 4.794 4.320 0.001 0.000 0.261 499 A C 0.085 177.640 177.584 -0.049 0.000 1.090 499 A CA -0.416 51.536 52.037 -0.142 0.000 0.807 499 A CB -0.219 18.756 19.000 -0.042 0.000 1.055 499 A HN 0.784 nan 8.150 nan 0.000 0.492 500 D N 1.275 121.675 120.400 0.001 0.000 2.383 500 D HA 0.328 4.969 4.640 0.001 0.000 0.245 500 D C -0.043 176.292 176.300 0.059 0.000 1.263 500 D CA 0.630 54.652 54.000 0.036 0.000 0.936 500 D CB -0.163 40.674 40.800 0.061 0.000 1.053 500 D HN 0.593 nan 8.370 nan 0.000 0.507 501 T N 0.017 114.600 114.554 0.048 0.000 2.900 501 T HA 0.678 5.028 4.350 0.001 0.000 0.295 501 T C 0.025 174.744 174.700 0.032 0.000 1.044 501 T CA -0.886 61.254 62.100 0.066 0.000 0.995 501 T CB 1.567 70.478 68.868 0.071 0.000 1.072 501 T HN 0.095 nan 8.240 nan 0.000 0.473 502 V N -0.779 119.135 119.914 -0.001 0.000 3.126 502 V HA 1.075 5.196 4.120 0.001 0.000 0.314 502 V C 0.191 176.185 176.094 -0.168 0.000 1.138 502 V CA -0.488 61.735 62.300 -0.128 0.000 1.034 502 V CB 1.427 33.050 31.823 -0.333 0.000 1.075 502 V HN 1.361 nan 8.190 nan 0.000 0.442 503 G N -1.565 107.117 108.800 -0.197 0.000 3.176 503 G HA2 0.430 4.391 3.960 0.001 0.000 0.272 503 G HA3 0.430 4.391 3.960 0.001 0.000 0.272 503 G C 0.520 175.290 174.900 -0.216 0.000 1.349 503 G CA 0.155 45.149 45.100 -0.177 0.000 0.953 503 G HN 1.083 nan 8.290 nan 0.000 0.559 504 C N -0.772 118.454 119.300 -0.123 0.000 2.413 504 C HA -0.118 4.342 4.460 0.001 0.000 0.277 504 C C 3.013 178.058 174.990 0.092 0.000 1.228 504 C CA 1.731 60.738 59.018 -0.017 0.000 1.731 504 C CB -1.084 26.654 27.740 -0.003 0.000 2.042 504 C HN 0.608 nan 8.230 nan 0.000 0.468 505 C N 1.292 120.601 119.300 0.015 0.000 2.456 505 C HA 0.020 4.481 4.460 0.001 0.000 0.279 505 C C 2.461 177.511 174.990 0.100 0.000 1.427 505 C CA 1.276 60.320 59.018 0.043 0.000 1.778 505 C CB -1.573 26.148 27.740 -0.031 0.000 1.842 505 C HN 0.869 nan 8.230 nan 0.000 0.531 506 S N -0.557 115.167 115.700 0.041 0.000 2.575 506 S HA 0.343 4.813 4.470 0.001 0.000 0.237 506 S C 0.074 174.685 174.600 0.018 0.000 0.975 506 S CA -0.256 57.959 58.200 0.025 0.000 0.960 506 S CB -0.492 62.703 63.200 -0.008 0.000 0.822 506 S HN 0.522 nan 8.310 nan 0.000 0.472 507 L N 2.857 124.095 121.223 0.026 0.000 2.455 507 L HA 0.258 4.598 4.340 0.001 0.000 0.272 507 L C 0.806 177.768 176.870 0.153 0.000 1.174 507 L CA -0.025 54.845 54.840 0.049 0.000 0.869 507 L CB 0.395 42.447 42.059 -0.011 0.000 1.130 507 L HN 0.182 nan 8.230 nan 0.000 0.474 508 R N 1.873 122.593 120.500 0.366 0.000 2.457 508 R HA 0.152 4.493 4.340 0.001 0.000 0.284 508 R C 1.256 177.463 176.300 -0.155 0.000 1.024 508 R CA -0.476 55.612 56.100 -0.020 0.000 1.025 508 R CB 1.417 31.634 30.300 -0.138 0.000 1.063 508 R HN 0.630 nan 8.270 nan 0.000 0.493 509 V N 0.116 119.940 119.914 -0.150 0.000 2.527 509 V HA -0.293 3.828 4.120 0.001 0.000 0.255 509 V C 1.615 177.610 176.094 -0.165 0.000 1.081 509 V CA 2.242 64.455 62.300 -0.145 0.000 1.092 509 V CB -0.860 30.895 31.823 -0.114 0.000 0.673 509 V HN 0.967 nan 8.190 nan 0.000 0.470 510 E N -0.457 119.588 120.200 -0.259 0.000 2.516 510 E HA -0.190 4.161 4.350 0.001 0.000 0.199 510 E C 1.593 178.073 176.600 -0.199 0.000 1.069 510 E CA 1.281 57.540 56.400 -0.235 0.000 0.876 510 E CB -0.667 28.884 29.700 -0.249 0.000 0.843 510 E HN 0.856 nan 8.360 nan 0.000 0.530 511 H N 0.750 119.841 119.070 0.035 0.000 2.563 511 H HA 0.243 4.799 4.556 -0.000 0.000 0.264 511 H C 0.705 176.100 175.328 0.111 0.000 0.957 511 H CA 0.272 56.397 56.048 0.128 0.000 1.173 511 H CB 0.291 30.119 29.762 0.110 0.000 1.420 511 H HN 0.301 nan 8.280 nan 0.000 0.551 512 I N -2.153 118.444 120.570 0.045 0.000 2.689 512 I HA 0.491 4.661 4.170 0.001 0.000 0.299 512 I C -1.017 175.044 176.117 -0.094 0.000 1.059 512 I CA -1.342 59.873 61.300 -0.140 0.000 1.055 512 I CB 2.335 40.119 38.000 -0.359 0.000 1.243 512 I HN -0.206 nan 8.210 nan 0.000 0.425 513 N N 4.839 123.495 118.700 -0.074 0.000 2.410 513 N HA 0.514 5.254 4.740 0.001 0.000 0.287 513 N C -1.547 174.035 175.510 0.119 0.000 1.044 513 N CA -0.513 52.565 53.050 0.047 0.000 0.881 513 N CB 1.761 40.360 38.487 0.187 0.000 1.405 513 N HN 0.706 nan 8.380 nan 0.000 0.490 514 L N 3.236 124.480 121.223 0.034 0.000 2.290 514 L HA 0.336 4.677 4.340 0.001 0.000 0.284 514 L C -0.488 176.557 176.870 0.292 0.000 1.078 514 L CA -0.458 54.406 54.840 0.040 0.000 0.815 514 L CB 0.439 42.279 42.059 -0.366 0.000 1.162 514 L HN 0.532 nan 8.230 nan 0.000 0.435 515 H N 3.404 122.663 119.070 0.316 0.000 2.860 515 H HA 0.251 4.808 4.556 0.001 0.000 0.312 515 H C -1.897 173.633 175.328 0.336 0.000 0.995 515 H CA -2.111 54.102 56.048 0.276 0.000 1.311 515 H CB 1.347 31.195 29.762 0.144 0.000 1.478 515 H HN 0.281 nan 8.280 nan 0.000 0.508 516 P HA -0.187 nan 4.420 nan 0.000 0.217 516 P C -0.007 177.152 177.300 -0.236 0.000 1.148 516 P CA 1.427 64.513 63.100 -0.023 0.000 0.834 516 P CB 0.755 32.481 31.700 0.044 0.000 0.783 517 E N -1.861 118.310 120.200 -0.048 0.000 2.388 517 E HA 0.529 4.879 4.350 0.001 0.000 0.280 517 E C -2.001 174.629 176.600 0.049 0.000 1.019 517 E CA -0.836 55.517 56.400 -0.079 0.000 0.806 517 E CB 1.617 31.240 29.700 -0.128 0.000 1.246 517 E HN -0.208 nan 8.360 nan 0.000 0.443 518 L N 2.478 123.718 121.223 0.028 0.000 2.703 518 L HA 0.272 4.612 4.340 0.001 0.000 0.257 518 L C -1.300 175.579 176.870 0.016 0.000 0.923 518 L CA -0.095 54.782 54.840 0.062 0.000 0.936 518 L CB 1.661 43.786 42.059 0.109 0.000 1.482 518 L HN 0.650 nan 8.230 nan 0.000 0.432 519 D N 4.269 124.679 120.400 0.018 0.000 2.733 519 D HA -0.202 4.438 4.640 0.001 0.000 0.232 519 D C 1.043 177.339 176.300 -0.006 0.000 1.161 519 D CA 1.903 55.907 54.000 0.006 0.000 0.653 519 D CB -0.799 40.006 40.800 0.007 0.000 1.052 519 D HN 1.406 nan 8.370 nan 0.000 0.424 520 G N -0.800 107.991 108.800 -0.015 0.000 2.376 520 G HA2 -0.276 3.685 3.960 0.001 0.000 0.208 520 G HA3 -0.276 3.685 3.960 0.001 0.000 0.208 520 G C 0.238 175.115 174.900 -0.039 0.000 1.032 520 G CA 0.197 45.282 45.100 -0.024 0.000 0.641 520 G HN 0.472 nan 8.290 nan 0.000 0.503 521 Q N 0.829 120.608 119.800 -0.036 0.000 2.212 521 Q HA 0.751 5.091 4.340 0.001 0.000 0.238 521 Q C -0.238 175.702 176.000 -0.101 0.000 0.955 521 Q CA -0.315 55.459 55.803 -0.050 0.000 0.906 521 Q CB 1.725 30.454 28.738 -0.015 0.000 1.215 521 Q HN 0.453 nan 8.270 nan 0.000 0.478 522 E N -0.011 120.084 120.200 -0.175 0.000 2.235 522 E HA 0.245 4.596 4.350 0.001 0.000 0.265 522 E C -1.219 175.179 176.600 -0.336 0.000 0.940 522 E CA -0.953 55.212 56.400 -0.392 0.000 0.819 522 E CB 0.873 30.177 29.700 -0.661 0.000 1.206 522 E HN 0.615 nan 8.360 nan 0.000 0.409 523 Y N -1.041 119.021 120.300 -0.396 0.000 3.078 523 Y HA -0.210 4.341 4.550 0.002 0.000 0.202 523 Y C -0.589 175.339 175.900 0.045 0.000 1.322 523 Y CA -0.675 57.047 58.100 -0.631 0.000 1.118 523 Y CB -1.707 36.438 38.460 -0.526 0.000 1.343 523 Y HN 0.101 nan 8.280 nan 0.000 0.499 524 V N 1.486 121.573 119.914 0.288 0.000 2.439 524 V HA 0.431 4.552 4.120 0.001 0.000 0.282 524 V C 0.346 176.622 176.094 0.302 0.000 1.039 524 V CA -0.901 61.548 62.300 0.249 0.000 0.913 524 V CB 1.768 33.638 31.823 0.078 0.000 0.983 524 V HN 0.118 nan 8.190 nan 0.000 0.460 525 V N 4.391 124.400 119.914 0.158 0.000 2.398 525 V HA 0.403 4.523 4.120 0.001 0.000 0.286 525 V C 0.042 176.019 176.094 -0.194 0.000 1.026 525 V CA -0.583 61.678 62.300 -0.065 0.000 0.868 525 V CB 1.524 33.228 31.823 -0.198 0.000 0.982 525 V HN 0.935 nan 8.190 nan 0.000 0.443 526 E N 3.878 123.930 120.200 -0.246 0.000 2.113 526 E HA 0.498 4.849 4.350 0.001 0.000 0.273 526 E C -1.528 174.959 176.600 -0.189 0.000 0.924 526 E CA -0.512 55.767 56.400 -0.203 0.000 0.764 526 E CB 0.898 30.503 29.700 -0.159 0.000 1.104 526 E HN 0.534 nan 8.360 nan 0.000 0.406 527 F N 2.597 122.503 119.950 -0.074 0.000 2.422 527 F HA 0.343 4.870 4.527 -0.000 0.000 0.333 527 F C 0.332 176.208 175.800 0.127 0.000 1.095 527 F CA -0.529 57.542 58.000 0.118 0.000 1.038 527 F CB 1.378 40.538 39.000 0.267 0.000 1.156 527 F HN 0.304 nan 8.300 nan 0.000 0.483 528 D N 3.760 124.470 120.400 0.516 0.000 2.362 528 D HA 0.242 4.883 4.640 0.001 0.000 0.232 528 D C -1.488 175.051 176.300 0.397 0.000 1.329 528 D CA -0.093 54.131 54.000 0.372 0.000 0.944 528 D CB 0.545 41.572 40.800 0.379 0.000 1.471 528 D HN 0.288 nan 8.370 nan 0.000 0.533 529 F N 0.397 120.489 119.950 0.237 0.000 2.745 529 F HA 0.633 5.162 4.527 0.003 0.000 0.316 529 F C -1.791 174.059 175.800 0.083 0.000 1.155 529 F CA -1.238 56.826 58.000 0.105 0.000 0.937 529 F CB 1.100 39.997 39.000 -0.171 0.000 1.361 529 F HN -0.055 nan 8.300 nan 0.000 0.472 530 L N 1.777 123.122 121.223 0.203 0.000 2.282 530 L HA 0.738 5.078 4.340 0.001 0.000 0.288 530 L C 0.480 177.483 176.870 0.221 0.000 1.033 530 L CA -0.526 54.384 54.840 0.116 0.000 0.807 530 L CB 1.206 43.325 42.059 0.100 0.000 1.209 530 L HN 1.018 nan 8.230 nan 0.000 0.423 531 G N 1.896 110.781 108.800 0.141 0.000 2.702 531 G HA2 0.260 4.220 3.960 0.001 0.000 0.254 531 G HA3 0.260 4.220 3.960 0.001 0.000 0.254 531 G C -0.687 174.277 174.900 0.108 0.000 1.380 531 G CA -0.706 44.499 45.100 0.176 0.000 1.042 531 G HN 0.560 nan 8.290 nan 0.000 0.557 532 K N -0.139 120.319 120.400 0.097 0.000 2.550 532 K HA -0.040 4.281 4.320 0.001 0.000 0.280 532 K C -0.236 176.415 176.600 0.084 0.000 0.987 532 K CA 0.984 57.323 56.287 0.087 0.000 1.048 532 K CB 0.059 32.614 32.500 0.093 0.000 0.879 532 K HN 0.418 nan 8.250 nan 0.000 0.491 533 D N 1.861 122.311 120.400 0.083 0.000 3.059 533 D HA -0.182 4.458 4.640 0.001 0.000 0.220 533 D C -0.458 175.882 176.300 0.066 0.000 1.169 533 D CA 1.594 55.640 54.000 0.077 0.000 0.902 533 D CB -1.394 39.449 40.800 0.071 0.000 1.116 533 D HN 0.697 nan 8.370 nan 0.000 0.417 534 S N -1.828 113.913 115.700 0.069 0.000 3.521 534 S HA -0.235 4.236 4.470 0.001 0.000 0.328 534 S C 0.511 175.136 174.600 0.041 0.000 1.165 534 S CA 0.586 58.822 58.200 0.059 0.000 0.941 534 S CB -0.858 62.375 63.200 0.056 0.000 0.951 534 S HN 0.498 nan 8.310 nan 0.000 0.539 535 I N 1.918 122.513 120.570 0.042 0.000 2.471 535 I HA 0.167 4.337 4.170 0.001 0.000 0.286 535 I C 1.160 177.272 176.117 -0.008 0.000 1.079 535 I CA 0.097 61.409 61.300 0.021 0.000 1.398 535 I CB 0.436 38.457 38.000 0.034 0.000 1.403 535 I HN 0.292 nan 8.210 nan 0.000 0.530 536 R N 6.109 126.589 120.500 -0.034 0.000 2.489 536 R HA 0.011 4.352 4.340 0.001 0.000 0.287 536 R C -1.525 174.691 176.300 -0.140 0.000 1.053 536 R CA -0.003 56.046 56.100 -0.084 0.000 1.036 536 R CB 0.362 30.622 30.300 -0.068 0.000 0.966 536 R HN 0.524 nan 8.270 nan 0.000 0.432 537 Y N 5.432 125.440 120.300 -0.485 0.000 2.328 537 Y HA 0.268 4.820 4.550 0.002 0.000 0.333 537 Y C -1.767 173.892 175.900 -0.401 0.000 0.958 537 Y CA -0.882 56.852 58.100 -0.610 0.000 1.167 537 Y CB 0.938 38.688 38.460 -1.183 0.000 1.151 537 Y HN 0.608 nan 8.280 nan 0.000 0.470 538 Y N 6.560 126.311 120.300 -0.915 0.000 2.373 538 Y HA 0.601 5.151 4.550 0.001 0.000 0.336 538 Y C -1.668 173.859 175.900 -0.621 0.000 0.979 538 Y CA -1.016 56.753 58.100 -0.551 0.000 1.080 538 Y CB 1.230 39.511 38.460 -0.298 0.000 1.190 538 Y HN 0.732 nan 8.280 nan 0.000 0.446 539 N N 3.924 121.950 118.700 -1.122 0.000 2.666 539 N HA 0.240 4.981 4.740 0.001 0.000 0.260 539 N C -2.211 173.061 175.510 -0.396 0.000 1.077 539 N CA -0.727 51.872 53.050 -0.753 0.000 1.026 539 N CB 1.513 39.677 38.487 -0.538 0.000 1.653 539 N HN 0.600 nan 8.380 nan 0.000 0.533 540 K N 1.864 122.039 120.400 -0.376 0.000 2.262 540 K HA 0.499 4.820 4.320 0.001 0.000 0.282 540 K C -0.879 175.701 176.600 -0.033 0.000 1.066 540 K CA -0.623 55.552 56.287 -0.187 0.000 0.901 540 K CB 1.299 33.680 32.500 -0.197 0.000 1.089 540 K HN 0.218 nan 8.250 nan 0.000 0.476 541 V N 5.334 125.300 119.914 0.086 0.000 2.444 541 V HA 0.262 4.382 4.120 0.001 0.000 0.294 541 V C -2.462 173.755 176.094 0.204 0.000 1.022 541 V CA -2.438 59.961 62.300 0.165 0.000 0.850 541 V CB 1.640 33.639 31.823 0.293 0.000 0.992 541 V HN 0.603 nan 8.190 nan 0.000 0.426 542 P HA 0.270 nan 4.420 nan 0.000 0.281 542 P C -0.309 177.158 177.300 0.279 0.000 1.286 542 P CA 0.138 63.358 63.100 0.199 0.000 0.772 542 P CB 0.989 32.768 31.700 0.132 0.000 0.862 543 V N 0.922 121.042 119.914 0.343 0.000 3.284 543 V HA 0.532 4.653 4.120 0.001 0.000 0.309 543 V C 0.261 176.486 176.094 0.219 0.000 1.190 543 V CA -1.037 61.495 62.300 0.387 0.000 1.038 543 V CB 1.005 33.122 31.823 0.490 0.000 1.198 543 V HN 0.184 nan 8.190 nan 0.000 0.465 544 E N 0.801 121.025 120.200 0.040 0.000 2.384 544 E HA 0.061 4.412 4.350 0.001 0.000 0.266 544 E C 0.789 177.259 176.600 -0.216 0.000 1.012 544 E CA 0.190 56.525 56.400 -0.109 0.000 0.901 544 E CB 1.234 30.720 29.700 -0.356 0.000 0.967 544 E HN 0.769 nan 8.360 nan 0.000 0.435 545 K N 3.789 124.032 120.400 -0.260 0.000 2.089 545 K HA -0.319 4.002 4.320 0.001 0.000 0.210 545 K C 2.155 178.485 176.600 -0.450 0.000 1.048 545 K CA 2.179 58.048 56.287 -0.697 0.000 0.926 545 K CB 0.062 32.228 32.500 -0.556 0.000 0.714 545 K HN 0.447 nan 8.250 nan 0.000 0.448 546 R N 0.625 120.944 120.500 -0.301 0.000 2.083 546 R HA -0.101 4.240 4.340 0.001 0.000 0.237 546 R C 2.421 178.480 176.300 -0.400 0.000 1.137 546 R CA 1.971 57.916 56.100 -0.259 0.000 0.951 546 R CB -1.636 28.609 30.300 -0.091 0.000 0.851 546 R HN 0.164 nan 8.270 nan 0.000 0.434 547 V N 0.085 119.611 119.914 -0.646 0.000 2.231 547 V HA -0.232 3.889 4.120 0.001 0.000 0.248 547 V C 2.283 178.198 176.094 -0.299 0.000 1.054 547 V CA 2.194 64.094 62.300 -0.667 0.000 1.015 547 V CB -0.847 30.552 31.823 -0.706 0.000 0.638 547 V HN 0.589 nan 8.190 nan 0.000 0.444 548 F N 1.003 120.758 119.950 -0.325 0.000 2.087 548 F HA -0.284 4.245 4.527 0.002 0.000 0.299 548 F C 2.520 178.164 175.800 -0.259 0.000 1.100 548 F CA 2.202 60.069 58.000 -0.222 0.000 1.226 548 F CB -0.228 38.622 39.000 -0.251 0.000 0.983 548 F HN 0.026 nan 8.300 nan 0.000 0.479 549 K N -0.155 120.206 120.400 -0.065 0.000 2.097 549 K HA -0.183 4.138 4.320 0.001 0.000 0.206 549 K C 1.806 178.218 176.600 -0.314 0.000 1.049 549 K CA 1.372 57.578 56.287 -0.135 0.000 0.933 549 K CB -0.399 32.020 32.500 -0.135 0.000 0.717 549 K HN 0.363 nan 8.250 nan 0.000 0.442 550 N N 1.185 119.628 118.700 -0.428 0.000 2.188 550 N HA -0.096 4.645 4.740 0.001 0.000 0.184 550 N C 1.958 176.806 175.510 -1.103 0.000 1.018 550 N CA 0.923 53.509 53.050 -0.773 0.000 0.858 550 N CB -0.163 37.910 38.487 -0.690 0.000 0.989 550 N HN 0.140 nan 8.380 nan 0.000 0.426 551 L N 1.513 122.354 121.223 -0.636 0.000 2.083 551 L HA -0.193 4.147 4.340 0.001 0.000 0.209 551 L C 2.407 179.054 176.870 -0.372 0.000 1.083 551 L CA 1.158 55.755 54.840 -0.405 0.000 0.752 551 L CB -0.449 41.442 42.059 -0.280 0.000 0.899 551 L HN 0.174 nan 8.230 nan 0.000 0.433 552 Q N -0.316 119.242 119.800 -0.404 0.000 2.084 552 Q HA -0.245 4.096 4.340 0.001 0.000 0.202 552 Q C 2.238 178.111 176.000 -0.212 0.000 0.978 552 Q CA 1.475 57.111 55.803 -0.279 0.000 0.844 552 Q CB -0.394 28.215 28.738 -0.215 0.000 0.898 552 Q HN 0.359 nan 8.270 nan 0.000 0.426 553 L N 0.227 121.279 121.223 -0.285 0.000 2.017 553 L HA -0.112 4.228 4.340 0.001 0.000 0.208 553 L C 1.935 178.748 176.870 -0.096 0.000 1.073 553 L CA 1.693 56.405 54.840 -0.214 0.000 0.745 553 L CB -0.691 41.189 42.059 -0.298 0.000 0.894 553 L HN 0.160 nan 8.230 nan 0.000 0.432 554 F N -0.978 118.916 119.950 -0.093 0.000 2.269 554 F HA -0.182 4.348 4.527 0.005 0.000 0.301 554 F C 2.198 177.923 175.800 -0.124 0.000 1.082 554 F CA 0.742 58.680 58.000 -0.103 0.000 1.360 554 F CB -0.326 38.581 39.000 -0.155 0.000 1.041 554 F HN 0.107 nan 8.300 nan 0.000 0.512 555 M N 0.325 119.929 119.600 0.008 0.000 2.561 555 M HA 0.017 4.498 4.480 0.001 0.000 0.238 555 M C 0.352 176.624 176.300 -0.046 0.000 1.131 555 M CA 0.371 55.643 55.300 -0.047 0.000 1.046 555 M CB -0.351 32.187 32.600 -0.103 0.000 1.532 555 M HN 0.089 nan 8.290 nan 0.000 0.497 556 E N -0.333 119.849 120.200 -0.031 0.000 2.283 556 E HA 0.238 4.588 4.350 0.001 0.000 0.271 556 E C -0.070 176.521 176.600 -0.015 0.000 1.031 556 E CA -0.734 55.648 56.400 -0.029 0.000 0.868 556 E CB 0.512 30.193 29.700 -0.032 0.000 1.094 556 E HN 0.077 nan 8.360 nan 0.000 0.401 557 N N 0.366 119.056 118.700 -0.017 0.000 2.753 557 N HA -0.172 4.569 4.740 0.001 0.000 0.251 557 N C -1.164 174.338 175.510 -0.013 0.000 1.097 557 N CA 1.229 54.272 53.050 -0.012 0.000 0.786 557 N CB -1.115 37.370 38.487 -0.004 0.000 1.137 557 N HN 0.596 nan 8.380 nan 0.000 0.566 558 K N -0.107 120.281 120.400 -0.020 0.000 2.352 558 K HA 0.422 4.743 4.320 0.001 0.000 0.240 558 K C 0.042 176.624 176.600 -0.030 0.000 1.017 558 K CA -0.763 55.510 56.287 -0.023 0.000 0.851 558 K CB 1.266 33.749 32.500 -0.027 0.000 1.261 558 K HN -0.158 nan 8.250 nan 0.000 0.451 559 Q N 0.788 120.569 119.800 -0.031 0.000 2.222 559 Q HA 0.212 4.553 4.340 0.001 0.000 0.252 559 Q C -1.986 173.984 176.000 -0.050 0.000 0.926 559 Q CA -2.228 53.554 55.803 -0.035 0.000 0.899 559 Q CB 1.059 29.781 28.738 -0.027 0.000 1.250 559 Q HN 0.261 nan 8.270 nan 0.000 0.441 560 P HA -0.222 nan 4.420 nan 0.000 0.218 560 P C 0.117 177.351 177.300 -0.111 0.000 1.150 560 P CA 1.596 64.645 63.100 -0.085 0.000 0.841 560 P CB 0.468 32.127 31.700 -0.069 0.000 0.784 561 E N -1.440 118.715 120.200 -0.076 0.000 2.371 561 E HA -0.004 4.347 4.350 0.001 0.000 0.194 561 E C 0.509 177.077 176.600 -0.054 0.000 1.012 561 E CA 0.307 56.668 56.400 -0.066 0.000 0.860 561 E CB -0.651 29.029 29.700 -0.034 0.000 0.811 561 E HN 0.339 nan 8.360 nan 0.000 0.502 562 D N 1.649 122.018 120.400 -0.052 0.000 2.378 562 D HA 0.005 4.646 4.640 0.001 0.000 0.238 562 D C -0.284 175.989 176.300 -0.046 0.000 1.180 562 D CA 0.254 54.230 54.000 -0.039 0.000 0.895 562 D CB 0.457 41.236 40.800 -0.034 0.000 1.192 562 D HN -0.064 nan 8.370 nan 0.000 0.438 563 D N 1.041 121.424 120.400 -0.028 0.000 2.317 563 D HA 0.018 4.659 4.640 0.001 0.000 0.252 563 D C 1.198 177.458 176.300 -0.067 0.000 1.174 563 D CA -0.430 53.556 54.000 -0.024 0.000 0.866 563 D CB 1.286 42.088 40.800 0.004 0.000 1.127 563 D HN 0.148 nan 8.370 nan 0.000 0.467 564 L N 3.387 124.534 121.223 -0.126 0.000 1.971 564 L HA -0.125 4.215 4.340 0.001 0.000 0.215 564 L C 0.869 177.518 176.870 -0.369 0.000 1.072 564 L CA 1.841 56.511 54.840 -0.284 0.000 0.758 564 L CB -0.387 41.394 42.059 -0.462 0.000 0.889 564 L HN 0.373 nan 8.230 nan 0.000 0.433 565 F N 1.277 121.153 119.950 -0.123 0.000 2.759 565 F HA 0.164 4.691 4.527 -0.001 0.000 0.322 565 F C 0.923 176.622 175.800 -0.169 0.000 1.199 565 F CA -1.175 56.679 58.000 -0.243 0.000 1.272 565 F CB -0.840 38.036 39.000 -0.205 0.000 1.467 565 F HN 0.253 nan 8.300 nan 0.000 0.561 566 D N 0.535 120.930 120.400 -0.008 0.000 2.325 566 D HA -0.094 4.547 4.640 0.001 0.000 0.237 566 D C 0.785 177.077 176.300 -0.013 0.000 1.328 566 D CA -0.117 53.881 54.000 -0.004 0.000 0.918 566 D CB 0.488 41.279 40.800 -0.014 0.000 1.156 566 D HN 0.178 nan 8.370 nan 0.000 0.485 567 R N -1.886 118.607 120.500 -0.012 0.000 3.863 567 R HA -0.163 4.177 4.340 0.001 0.000 0.313 567 R C -0.536 175.744 176.300 -0.032 0.000 1.202 567 R CA 0.428 56.516 56.100 -0.020 0.000 0.852 567 R CB -2.512 27.774 30.300 -0.023 0.000 1.292 567 R HN 0.676 nan 8.270 nan 0.000 0.519 568 L N 0.477 121.687 121.223 -0.023 0.000 2.545 568 L HA 0.494 4.835 4.340 0.001 0.000 0.258 568 L C -1.089 175.764 176.870 -0.028 0.000 0.942 568 L CA -0.712 54.101 54.840 -0.045 0.000 0.855 568 L CB 2.159 44.166 42.059 -0.087 0.000 1.374 568 L HN 0.280 nan 8.230 nan 0.000 0.411 569 N N -0.800 117.876 118.700 -0.039 0.000 2.825 569 N HA 0.309 5.049 4.740 0.001 0.000 0.253 569 N C 0.209 175.699 175.510 -0.034 0.000 1.426 569 N CA -0.067 52.967 53.050 -0.026 0.000 0.851 569 N CB 1.068 39.547 38.487 -0.013 0.000 1.470 569 N HN 0.487 nan 8.380 nan 0.000 0.517 570 T N -3.502 111.037 114.554 -0.025 0.000 2.759 570 T HA -0.053 4.297 4.350 0.001 0.000 0.269 570 T C 1.803 176.496 174.700 -0.011 0.000 1.042 570 T CA 1.624 63.711 62.100 -0.022 0.000 1.140 570 T CB -1.271 67.590 68.868 -0.011 0.000 0.864 570 T HN 0.679 nan 8.240 nan 0.000 0.455 571 G N 1.759 110.555 108.800 -0.006 0.000 2.459 571 G HA2 -0.093 3.867 3.960 0.001 0.000 0.217 571 G HA3 -0.093 3.867 3.960 0.001 0.000 0.217 571 G C 1.566 176.468 174.900 0.003 0.000 1.183 571 G CA 0.907 46.007 45.100 0.000 0.000 0.776 571 G HN 0.574 nan 8.290 nan 0.000 0.552 572 I N 0.257 120.824 120.570 -0.005 0.000 2.151 572 I HA -0.200 3.971 4.170 0.001 0.000 0.243 572 I C 2.628 178.753 176.117 0.014 0.000 1.080 572 I CA 0.973 62.271 61.300 -0.004 0.000 1.339 572 I CB -0.351 37.635 38.000 -0.024 0.000 1.039 572 I HN 0.216 nan 8.210 nan 0.000 0.409 573 L N 1.179 122.399 121.223 -0.004 0.000 1.955 573 L HA -0.267 4.074 4.340 0.001 0.000 0.213 573 L C 2.257 179.155 176.870 0.046 0.000 1.072 573 L CA 2.060 56.905 54.840 0.007 0.000 0.755 573 L CB -0.906 41.125 42.059 -0.046 0.000 0.888 573 L HN 0.215 nan 8.230 nan 0.000 0.432 574 N N -0.179 118.537 118.700 0.027 0.000 2.205 574 N HA -0.227 4.513 4.740 0.001 0.000 0.186 574 N C 1.831 177.366 175.510 0.042 0.000 1.015 574 N CA 1.263 54.333 53.050 0.035 0.000 0.862 574 N CB -0.278 38.225 38.487 0.026 0.000 0.986 574 N HN 0.304 nan 8.380 nan 0.000 0.429 575 K N 1.012 121.441 120.400 0.049 0.000 2.009 575 K HA -0.155 4.166 4.320 0.001 0.000 0.210 575 K C 2.026 178.684 176.600 0.096 0.000 1.049 575 K CA 1.498 57.818 56.287 0.055 0.000 0.929 575 K CB -0.937 31.590 32.500 0.046 0.000 0.714 575 K HN 0.416 nan 8.250 nan 0.000 0.440 576 H N -0.237 118.833 119.070 0.001 0.000 2.353 576 H HA -0.071 4.485 4.556 0.000 0.000 0.300 576 H C 1.969 177.310 175.328 0.023 0.000 1.090 576 H CA 1.635 57.687 56.048 0.006 0.000 1.327 576 H CB 0.083 29.844 29.762 -0.002 0.000 1.383 576 H HN 0.154 nan 8.280 nan 0.000 0.508 577 L N 0.569 121.748 121.223 -0.074 0.000 2.017 577 L HA -0.207 4.134 4.340 0.001 0.000 0.208 577 L C 2.953 179.784 176.870 -0.065 0.000 1.073 577 L CA 1.155 55.931 54.840 -0.106 0.000 0.745 577 L CB -0.519 41.557 42.059 0.029 0.000 0.894 577 L HN 0.389 nan 8.230 nan 0.000 0.432 578 Q N 0.169 119.957 119.800 -0.019 0.000 2.124 578 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 578 Q C 1.726 177.712 176.000 -0.023 0.000 0.977 578 Q CA 1.764 57.557 55.803 -0.017 0.000 0.850 578 Q CB -0.114 28.623 28.738 -0.003 0.000 0.901 578 Q HN 0.506 nan 8.270 nan 0.000 0.429 579 D N 0.425 120.820 120.400 -0.008 0.000 2.104 579 D HA -0.171 4.470 4.640 0.001 0.000 0.194 579 D C 2.088 178.373 176.300 -0.025 0.000 0.994 579 D CA 0.975 54.978 54.000 0.006 0.000 0.830 579 D CB -0.384 40.456 40.800 0.067 0.000 0.959 579 D HN 0.272 nan 8.370 nan 0.000 0.452 580 L N -1.021 120.155 121.223 -0.079 0.000 2.046 580 L HA -0.027 4.313 4.340 0.001 0.000 0.208 580 L C 1.307 178.133 176.870 -0.073 0.000 1.077 580 L CA 0.706 55.489 54.840 -0.094 0.000 0.747 580 L CB -0.152 41.807 42.059 -0.165 0.000 0.896 580 L HN 0.104 nan 8.230 nan 0.000 0.432 581 M N -0.286 119.271 119.600 -0.071 0.000 2.277 581 M HA 0.318 4.799 4.480 0.001 0.000 0.282 581 M C -0.473 175.795 176.300 -0.055 0.000 1.074 581 M CA -0.306 54.953 55.300 -0.069 0.000 0.954 581 M CB 1.761 34.303 32.600 -0.096 0.000 1.672 581 M HN -0.030 nan 8.290 nan 0.000 0.471 582 E N 2.309 122.480 120.200 -0.047 0.000 2.480 582 E HA 0.397 4.748 4.350 0.001 0.000 0.258 582 E C 0.938 177.512 176.600 -0.043 0.000 0.984 582 E CA 0.504 56.881 56.400 -0.039 0.000 0.930 582 E CB -0.301 29.377 29.700 -0.037 0.000 0.936 582 E HN 1.578 nan 8.360 nan 0.000 0.466 583 G N 1.297 110.077 108.800 -0.034 0.000 2.221 583 G HA2 -0.055 3.906 3.960 0.001 0.000 0.265 583 G HA3 -0.055 3.906 3.960 0.001 0.000 0.265 583 G C 0.159 175.039 174.900 -0.032 0.000 1.041 583 G CA 0.428 45.508 45.100 -0.033 0.000 0.807 583 G HN 1.448 nan 8.290 nan 0.000 0.502 584 L N 2.025 123.231 121.223 -0.028 0.000 2.264 584 L HA 0.822 5.162 4.340 0.001 0.000 0.289 584 L C 0.620 177.511 176.870 0.035 0.000 1.044 584 L CA 0.315 55.143 54.840 -0.021 0.000 0.807 584 L CB 1.387 43.418 42.059 -0.047 0.000 1.192 584 L HN 0.517 nan 8.230 nan 0.000 0.425 585 T N 1.444 116.039 114.554 0.069 0.000 2.916 585 T HA 0.684 5.035 4.350 0.001 0.000 0.292 585 T C 1.063 175.893 174.700 0.217 0.000 1.064 585 T CA -0.274 61.891 62.100 0.107 0.000 1.011 585 T CB 1.464 70.369 68.868 0.062 0.000 1.152 585 T HN 0.649 nan 8.240 nan 0.000 0.510 586 A N 1.464 124.392 122.820 0.181 0.000 1.927 586 A HA -0.183 4.138 4.320 0.001 0.000 0.220 586 A C 2.215 179.961 177.584 0.270 0.000 1.185 586 A CA 2.439 54.596 52.037 0.200 0.000 0.639 586 A CB -1.108 17.925 19.000 0.054 0.000 0.820 586 A HN 1.040 nan 8.150 nan 0.000 0.451 587 K N -0.253 120.256 120.400 0.181 0.000 2.209 587 K HA -0.055 4.266 4.320 0.001 0.000 0.204 587 K C 1.487 178.209 176.600 0.203 0.000 1.048 587 K CA 1.556 57.947 56.287 0.174 0.000 0.940 587 K CB -0.568 31.991 32.500 0.098 0.000 0.729 587 K HN 0.205 nan 8.250 nan 0.000 0.451 588 V N 1.142 121.162 119.914 0.175 0.000 2.392 588 V HA -0.230 3.890 4.120 0.001 0.000 0.249 588 V C 2.080 178.278 176.094 0.174 0.000 1.059 588 V CA 1.790 64.154 62.300 0.107 0.000 1.051 588 V CB -0.814 31.000 31.823 -0.016 0.000 0.658 588 V HN 0.217 nan 8.190 nan 0.000 0.455 589 F N 0.588 120.636 119.950 0.164 0.000 2.091 589 F HA -0.210 4.317 4.527 0.000 0.000 0.299 589 F C 2.667 178.646 175.800 0.299 0.000 1.103 589 F CA 1.970 60.112 58.000 0.237 0.000 1.228 589 F CB -0.503 38.590 39.000 0.156 0.000 0.984 589 F HN -0.002 nan 8.300 nan 0.000 0.477 590 R N -0.522 120.233 120.500 0.425 0.000 2.091 590 R HA -0.143 4.198 4.340 0.001 0.000 0.238 590 R C 2.058 178.623 176.300 0.441 0.000 1.136 590 R CA 1.970 58.295 56.100 0.374 0.000 0.959 590 R CB -1.110 29.453 30.300 0.439 0.000 0.856 590 R HN 0.292 nan 8.270 nan 0.000 0.437 591 T N 0.523 115.330 114.554 0.423 0.000 2.701 591 T HA -0.194 4.156 4.350 0.001 0.000 0.263 591 T C 1.541 176.459 174.700 0.363 0.000 1.040 591 T CA 1.423 63.764 62.100 0.402 0.000 1.147 591 T CB -0.572 68.436 68.868 0.233 0.000 0.865 591 T HN 0.339 nan 8.240 nan 0.000 0.426 592 Y N 2.396 122.852 120.300 0.260 0.000 2.114 592 Y HA -0.265 4.286 4.550 0.001 0.000 0.282 592 Y C 2.167 178.172 175.900 0.174 0.000 1.165 592 Y CA 1.634 59.903 58.100 0.282 0.000 1.148 592 Y CB -0.885 37.673 38.460 0.164 0.000 0.972 592 Y HN 0.216 nan 8.280 nan 0.000 0.504 593 N N -0.262 118.354 118.700 -0.141 0.000 2.058 593 N HA -0.200 4.540 4.740 0.001 0.000 0.191 593 N C 2.045 177.434 175.510 -0.201 0.000 1.037 593 N CA 1.364 54.261 53.050 -0.256 0.000 0.848 593 N CB -0.430 38.070 38.487 0.022 0.000 1.021 593 N HN 0.530 nan 8.380 nan 0.000 0.422 594 A N 0.341 123.123 122.820 -0.063 0.000 1.842 594 A HA -0.200 4.120 4.320 0.001 0.000 0.217 594 A C 2.306 179.790 177.584 -0.167 0.000 1.206 594 A CA 2.196 54.192 52.037 -0.069 0.000 0.630 594 A CB -1.197 17.861 19.000 0.097 0.000 0.839 594 A HN 0.338 nan 8.150 nan 0.000 0.447 595 S N -0.658 114.918 115.700 -0.207 0.000 2.374 595 S HA -0.198 4.273 4.470 0.001 0.000 0.227 595 S C 1.849 176.058 174.600 -0.652 0.000 1.037 595 S CA 1.688 59.581 58.200 -0.512 0.000 1.024 595 S CB -0.468 62.206 63.200 -0.877 0.000 0.861 595 S HN 0.474 nan 8.310 nan 0.000 0.456 596 I N 1.490 121.701 120.570 -0.598 0.000 2.353 596 I HA -0.108 4.062 4.170 0.001 0.000 0.248 596 I C 2.218 178.187 176.117 -0.247 0.000 1.119 596 I CA 1.371 62.446 61.300 -0.376 0.000 1.417 596 I CB -0.850 36.931 38.000 -0.366 0.000 1.078 596 I HN 0.180 nan 8.210 nan 0.000 0.421 597 T N 0.621 115.026 114.554 -0.248 0.000 2.746 597 T HA -0.166 4.185 4.350 0.001 0.000 0.267 597 T C 1.850 176.439 174.700 -0.184 0.000 1.039 597 T CA 1.651 63.644 62.100 -0.178 0.000 1.142 597 T CB -0.411 68.359 68.868 -0.163 0.000 0.866 597 T HN 0.271 nan 8.240 nan 0.000 0.444 598 L N 1.097 122.183 121.223 -0.227 0.000 2.042 598 L HA -0.111 4.230 4.340 0.001 0.000 0.210 598 L C 2.586 179.330 176.870 -0.210 0.000 1.076 598 L CA 1.864 56.551 54.840 -0.255 0.000 0.749 598 L CB -0.661 41.224 42.059 -0.288 0.000 0.893 598 L HN 0.256 nan 8.230 nan 0.000 0.432 599 Q N -1.028 118.669 119.800 -0.173 0.000 2.002 599 Q HA -0.284 4.057 4.340 0.001 0.000 0.204 599 Q C 2.175 178.154 176.000 -0.034 0.000 0.988 599 Q CA 2.559 58.317 55.803 -0.075 0.000 0.843 599 Q CB -0.170 28.550 28.738 -0.031 0.000 0.908 599 Q HN 0.749 nan 8.270 nan 0.000 0.420 600 Q N -0.633 119.141 119.800 -0.043 0.000 2.079 600 Q HA -0.195 4.146 4.340 0.001 0.000 0.200 600 Q C 2.131 178.112 176.000 -0.032 0.000 0.974 600 Q CA 0.865 56.657 55.803 -0.017 0.000 0.840 600 Q CB -0.308 28.421 28.738 -0.015 0.000 0.898 600 Q HN 0.352 nan 8.270 nan 0.000 0.430 601 Q N 1.187 120.941 119.800 -0.076 0.000 2.014 601 Q HA -0.129 4.212 4.340 0.001 0.000 0.207 601 Q C 2.341 178.285 176.000 -0.092 0.000 0.993 601 Q CA 1.410 57.155 55.803 -0.096 0.000 0.850 601 Q CB -0.443 28.206 28.738 -0.148 0.000 0.916 601 Q HN 0.452 nan 8.270 nan 0.000 0.417 602 L N 0.598 121.747 121.223 -0.123 0.000 2.079 602 L HA -0.223 4.118 4.340 0.001 0.000 0.210 602 L C 2.546 179.452 176.870 0.061 0.000 1.081 602 L CA 1.213 56.004 54.840 -0.083 0.000 0.752 602 L CB -0.395 41.550 42.059 -0.189 0.000 0.896 602 L HN 0.209 nan 8.230 nan 0.000 0.433 603 K N 0.408 120.852 120.400 0.074 0.000 1.987 603 K HA -0.254 4.067 4.320 0.001 0.000 0.216 603 K C 1.953 178.593 176.600 0.067 0.000 1.051 603 K CA 2.247 58.602 56.287 0.114 0.000 0.942 603 K CB -0.327 32.227 32.500 0.091 0.000 0.722 603 K HN 0.505 nan 8.250 nan 0.000 0.444 604 E N 0.871 121.087 120.200 0.027 0.000 2.268 604 E HA -0.155 4.195 4.350 0.001 0.000 0.195 604 E C 1.857 178.448 176.600 -0.015 0.000 0.995 604 E CA 0.853 57.259 56.400 0.010 0.000 0.836 604 E CB -0.147 29.553 29.700 0.001 0.000 0.763 604 E HN 0.283 nan 8.360 nan 0.000 0.491 605 L N 1.174 122.378 121.223 -0.031 0.000 2.416 605 L HA 0.092 4.433 4.340 0.001 0.000 0.216 605 L C 0.563 177.376 176.870 -0.094 0.000 1.098 605 L CA 0.192 54.999 54.840 -0.055 0.000 0.840 605 L CB 0.183 42.204 42.059 -0.064 0.000 0.981 605 L HN 0.014 nan 8.230 nan 0.000 0.462 606 T N 1.736 116.214 114.554 -0.127 0.000 2.769 606 T HA 0.324 4.675 4.350 0.001 0.000 0.293 606 T C 0.364 174.733 174.700 -0.552 0.000 0.931 606 T CA -0.307 61.551 62.100 -0.404 0.000 1.139 606 T CB 1.112 69.582 68.868 -0.664 0.000 0.881 606 T HN 0.208 nan 8.240 nan 0.000 0.532 607 A N 6.377 128.900 122.820 -0.496 0.000 2.415 607 A HA 0.473 4.794 4.320 0.001 0.000 0.309 607 A C -1.362 176.070 177.584 -0.253 0.000 1.356 607 A CA -1.475 50.385 52.037 -0.295 0.000 0.998 607 A CB 0.173 19.080 19.000 -0.155 0.000 1.145 607 A HN 0.471 nan 8.150 nan 0.000 0.545 608 P HA -0.076 nan 4.420 nan 0.000 0.214 608 P C 1.030 178.437 177.300 0.179 0.000 1.163 608 P CA 1.964 65.301 63.100 0.395 0.000 0.883 608 P CB 0.115 32.020 31.700 0.341 0.000 0.788 609 D N -1.209 119.241 120.400 0.084 0.000 2.663 609 D HA 0.361 5.002 4.640 0.001 0.000 0.243 609 D C 0.511 176.825 176.300 0.024 0.000 1.218 609 D CA 0.398 54.427 54.000 0.049 0.000 0.846 609 D CB -1.124 39.696 40.800 0.033 0.000 1.014 609 D HN 0.347 nan 8.370 nan 0.000 0.476 610 E N -1.292 118.920 120.200 0.019 0.000 2.207 610 E HA 0.650 5.000 4.350 0.001 0.000 0.270 610 E C 0.111 176.713 176.600 0.004 0.000 0.927 610 E CA -0.100 56.294 56.400 -0.009 0.000 0.799 610 E CB 0.250 29.916 29.700 -0.056 0.000 1.172 610 E HN 0.882 nan 8.360 nan 0.000 0.404 611 N N 0.974 119.674 118.700 0.000 0.000 2.467 611 N HA 0.326 5.067 4.740 0.001 0.000 0.262 611 N C 1.154 176.665 175.510 0.002 0.000 1.234 611 N CA 0.072 53.124 53.050 0.004 0.000 0.952 611 N CB 0.200 38.689 38.487 0.004 0.000 1.158 611 N HN 0.549 nan 8.380 nan 0.000 0.463 612 I N 0.385 120.956 120.570 0.003 0.000 2.151 612 I HA -0.150 4.021 4.170 0.001 0.000 0.243 612 I C -0.566 175.565 176.117 0.023 0.000 1.080 612 I CA 1.668 62.971 61.300 0.005 0.000 1.339 612 I CB -2.133 35.867 38.000 0.000 0.000 1.039 612 I HN 0.514 nan 8.210 nan 0.000 0.409 613 P HA -0.159 nan 4.420 nan 0.000 0.216 613 P C 1.741 179.059 177.300 0.030 0.000 1.153 613 P CA 2.242 65.356 63.100 0.023 0.000 0.858 613 P CB -0.006 31.702 31.700 0.014 0.000 0.789 614 A N -0.087 122.745 122.820 0.020 0.000 1.877 614 A HA -0.223 4.098 4.320 0.001 0.000 0.216 614 A C 2.050 179.656 177.584 0.037 0.000 1.186 614 A CA 1.812 53.858 52.037 0.016 0.000 0.620 614 A CB -1.081 17.917 19.000 -0.002 0.000 0.822 614 A HN 0.150 nan 8.150 nan 0.000 0.443 615 K N -0.399 120.027 120.400 0.044 0.000 2.209 615 K HA -0.043 4.277 4.320 0.001 0.000 0.204 615 K C 1.689 178.500 176.600 0.351 0.000 1.048 615 K CA 1.349 57.706 56.287 0.116 0.000 0.940 615 K CB -0.358 32.126 32.500 -0.026 0.000 0.729 615 K HN 0.553 nan 8.250 nan 0.000 0.451 616 I N 0.842 121.552 120.570 0.233 0.000 2.315 616 I HA -0.248 3.923 4.170 0.001 0.000 0.248 616 I C 2.294 178.502 176.117 0.152 0.000 1.117 616 I CA 0.616 62.041 61.300 0.207 0.000 1.404 616 I CB -0.177 37.883 38.000 0.099 0.000 1.071 616 I HN 0.122 nan 8.210 nan 0.000 0.419 617 L N 0.222 121.502 121.223 0.096 0.000 2.056 617 L HA -0.141 4.200 4.340 0.001 0.000 0.207 617 L C 2.531 179.419 176.870 0.030 0.000 1.078 617 L CA 1.833 56.703 54.840 0.050 0.000 0.749 617 L CB -0.684 41.389 42.059 0.024 0.000 0.901 617 L HN 0.025 nan 8.230 nan 0.000 0.433 618 S N -1.040 114.689 115.700 0.049 0.000 2.365 618 S HA -0.300 4.171 4.470 0.001 0.000 0.225 618 S C 1.859 176.420 174.600 -0.064 0.000 1.039 618 S CA 1.896 60.099 58.200 0.007 0.000 1.033 618 S CB -0.821 62.410 63.200 0.051 0.000 0.887 618 S HN 0.699 nan 8.310 nan 0.000 0.447 619 Y N 2.925 123.101 120.300 -0.206 0.000 2.128 619 Y HA -0.201 4.350 4.550 0.001 0.000 0.284 619 Y C 2.005 177.708 175.900 -0.328 0.000 1.154 619 Y CA 1.775 59.569 58.100 -0.511 0.000 1.149 619 Y CB -0.413 37.603 38.460 -0.740 0.000 0.976 619 Y HN 0.198 nan 8.280 nan 0.000 0.505 620 N N 0.112 118.787 118.700 -0.042 0.000 2.331 620 N HA -0.085 4.655 4.740 0.001 0.000 0.180 620 N C 1.803 177.220 175.510 -0.154 0.000 1.019 620 N CA 1.138 54.140 53.050 -0.079 0.000 0.881 620 N CB -0.281 38.227 38.487 0.035 0.000 0.972 620 N HN 0.422 nan 8.380 nan 0.000 0.435 621 R N 0.596 121.012 120.500 -0.141 0.000 2.066 621 R HA 0.097 4.437 4.340 0.001 0.000 0.232 621 R C 2.141 178.328 176.300 -0.188 0.000 1.131 621 R CA 1.185 57.206 56.100 -0.130 0.000 0.955 621 R CB -0.341 29.901 30.300 -0.097 0.000 0.851 621 R HN 0.142 nan 8.270 nan 0.000 0.432 622 A N 1.033 123.693 122.820 -0.266 0.000 1.986 622 A HA -0.265 4.056 4.320 0.001 0.000 0.220 622 A C 1.821 179.199 177.584 -0.343 0.000 1.171 622 A CA 1.898 53.746 52.037 -0.316 0.000 0.640 622 A CB -0.803 17.937 19.000 -0.433 0.000 0.811 622 A HN 0.470 nan 8.150 nan 0.000 0.451 623 N N -1.184 117.276 118.700 -0.400 0.000 2.135 623 N HA -0.128 4.612 4.740 0.001 0.000 0.186 623 N C 1.992 177.391 175.510 -0.184 0.000 1.027 623 N CA 0.870 53.724 53.050 -0.326 0.000 0.849 623 N CB -0.073 38.216 38.487 -0.331 0.000 1.002 623 N HN 0.478 nan 8.380 nan 0.000 0.425 624 R N 0.516 120.926 120.500 -0.150 0.000 2.103 624 R HA -0.124 4.216 4.340 0.001 0.000 0.242 624 R C 2.292 178.529 176.300 -0.106 0.000 1.142 624 R CA 1.420 57.459 56.100 -0.101 0.000 0.960 624 R CB -0.387 29.862 30.300 -0.084 0.000 0.858 624 R HN 0.239 nan 8.270 nan 0.000 0.439 625 A N 0.623 123.368 122.820 -0.125 0.000 1.940 625 A HA -0.148 4.172 4.320 0.001 0.000 0.219 625 A C 2.344 179.852 177.584 -0.126 0.000 1.176 625 A CA 1.694 53.661 52.037 -0.117 0.000 0.631 625 A CB -0.480 18.446 19.000 -0.124 0.000 0.814 625 A HN 0.142 nan 8.150 nan 0.000 0.446 626 V N -0.452 119.376 119.914 -0.143 0.000 2.283 626 V HA -0.149 3.972 4.120 0.001 0.000 0.243 626 V C 3.035 179.039 176.094 -0.149 0.000 1.039 626 V CA 1.690 63.903 62.300 -0.146 0.000 1.016 626 V CB -1.370 30.368 31.823 -0.142 0.000 0.650 626 V HN 0.590 nan 8.190 nan 0.000 0.449 627 A N -0.199 122.561 122.820 -0.100 0.000 1.948 627 A HA -0.250 4.070 4.320 0.001 0.000 0.220 627 A C 2.202 179.707 177.584 -0.131 0.000 1.177 627 A CA 2.216 54.218 52.037 -0.058 0.000 0.636 627 A CB -0.634 18.364 19.000 -0.003 0.000 0.815 627 A HN 0.477 nan 8.150 nan 0.000 0.449 628 I N -0.193 120.307 120.570 -0.116 0.000 2.179 628 I HA -0.243 3.928 4.170 0.001 0.000 0.242 628 I C 2.355 178.388 176.117 -0.139 0.000 1.088 628 I CA 1.655 62.887 61.300 -0.113 0.000 1.357 628 I CB -0.175 37.770 38.000 -0.092 0.000 1.051 628 I HN 0.527 nan 8.210 nan 0.000 0.409 629 L N -1.085 120.046 121.223 -0.154 0.000 2.141 629 L HA -0.101 4.240 4.340 0.001 0.000 0.209 629 L C 2.208 178.940 176.870 -0.230 0.000 1.094 629 L CA 1.502 56.251 54.840 -0.153 0.000 0.763 629 L CB -1.663 40.318 42.059 -0.130 0.000 0.908 629 L HN 0.162 nan 8.230 nan 0.000 0.437 630 C N 0.618 119.691 119.300 -0.378 0.000 2.500 630 C HA 0.116 4.577 4.460 0.001 0.000 0.273 630 C C 1.544 176.142 174.990 -0.653 0.000 1.428 630 C CA 0.620 59.248 59.018 -0.649 0.000 1.766 630 C CB -2.155 24.911 27.740 -1.124 0.000 1.817 630 C HN 0.926 nan 8.230 nan 0.000 0.543 631 N N 0.198 118.660 118.700 -0.398 0.000 2.776 631 N HA -0.189 4.551 4.740 0.001 0.000 0.249 631 N C -0.719 174.671 175.510 -0.200 0.000 1.111 631 N CA -0.027 52.894 53.050 -0.215 0.000 0.711 631 N CB -1.365 37.084 38.487 -0.064 0.000 1.065 631 N HN 0.731 nan 8.380 nan 0.000 0.556 632 H N 0.919 119.946 119.070 -0.071 0.000 2.767 632 H HA 0.283 4.840 4.556 0.001 0.000 0.316 632 H C 0.314 175.624 175.328 -0.030 0.000 1.059 632 H CA 0.351 56.373 56.048 -0.043 0.000 1.461 632 H CB 0.919 30.654 29.762 -0.045 0.000 1.475 632 H HN 0.280 nan 8.280 nan 0.000 0.531 715 A N 5.963 128.804 122.820 0.035 0.000 2.353 715 A HA 0.771 5.092 4.320 0.001 0.000 0.299 715 A C 0.237 177.851 177.584 0.050 0.000 1.089 715 A CA -0.482 51.578 52.037 0.038 0.000 0.736 715 A CB 1.325 20.349 19.000 0.040 0.000 1.195 715 A HN 0.728 nan 8.150 nan 0.000 0.447 716 L N 2.681 123.925 121.223 0.035 0.000 2.509 716 L HA 0.095 4.436 4.340 0.001 0.000 0.222 716 L C 2.434 179.337 176.870 0.054 0.000 1.123 716 L CA 0.898 55.763 54.840 0.040 0.000 0.856 716 L CB -0.489 41.584 42.059 0.024 0.000 0.985 716 L HN 0.908 nan 8.230 nan 0.000 0.456 717 G N 1.082 109.905 108.800 0.039 0.000 2.586 717 G HA2 -0.315 3.645 3.960 0.001 0.000 0.218 717 G HA3 -0.315 3.645 3.960 0.001 0.000 0.218 717 G C 1.527 176.441 174.900 0.025 0.000 1.216 717 G CA 1.711 46.834 45.100 0.039 0.000 0.786 717 G HN 0.283 nan 8.290 nan 0.000 0.583 718 T N 1.430 115.929 114.554 -0.091 0.000 2.665 718 T HA -0.217 4.133 4.350 0.001 0.000 0.268 718 T C 2.883 177.633 174.700 0.084 0.000 1.035 718 T CA 2.455 64.455 62.100 -0.166 0.000 1.151 718 T CB -0.559 67.862 68.868 -0.744 0.000 0.862 718 T HN 0.568 nan 8.240 nan 0.000 0.438 719 S N 1.633 117.392 115.700 0.099 0.000 2.368 719 S HA -0.073 4.398 4.470 0.001 0.000 0.224 719 S C 2.016 176.811 174.600 0.325 0.000 1.029 719 S CA 1.197 59.622 58.200 0.375 0.000 0.988 719 S CB -0.378 62.933 63.200 0.185 0.000 0.838 719 S HN 0.519 nan 8.310 nan 0.000 0.462 720 K N 0.566 121.093 120.400 0.212 0.000 2.032 720 K HA -0.077 4.244 4.320 0.001 0.000 0.209 720 K C 2.189 178.989 176.600 0.332 0.000 1.048 720 K CA 1.544 57.977 56.287 0.244 0.000 0.927 720 K CB -0.352 32.292 32.500 0.241 0.000 0.712 720 K HN 0.365 nan 8.250 nan 0.000 0.441 721 L N 0.970 122.360 121.223 0.279 0.000 2.156 721 L HA -0.049 4.291 4.340 0.001 0.000 0.208 721 L C 0.562 177.619 176.870 0.312 0.000 1.095 721 L CA 1.819 56.823 54.840 0.274 0.000 0.770 721 L CB -0.088 42.043 42.059 0.119 0.000 0.914 721 L HN 0.273 nan 8.230 nan 0.000 0.439 722 N N -3.286 115.581 118.700 0.279 0.000 2.145 722 N HA 0.137 4.878 4.740 0.001 0.000 0.219 722 N C 0.690 176.189 175.510 -0.018 0.000 1.266 722 N CA 0.148 53.270 53.050 0.119 0.000 0.902 722 N CB 0.324 38.752 38.487 -0.099 0.000 1.078 722 N HN 0.123 nan 8.380 nan 0.000 0.513 723 F N 0.444 120.569 119.950 0.292 0.000 2.680 723 F HA 0.394 4.921 4.527 0.000 0.000 0.290 723 F C 0.152 176.193 175.800 0.403 0.000 1.114 723 F CA -0.189 57.996 58.000 0.307 0.000 1.333 723 F CB 0.530 39.655 39.000 0.209 0.000 1.091 723 F HN -0.168 nan 8.300 nan 0.000 0.606 724 L N 1.312 122.772 121.223 0.394 0.000 2.257 724 L HA 0.223 4.564 4.340 0.001 0.000 0.290 724 L C -0.095 176.530 176.870 -0.408 0.000 1.044 724 L CA -0.717 54.146 54.840 0.038 0.000 0.810 724 L CB 0.354 42.399 42.059 -0.024 0.000 1.193 724 L HN -0.064 nan 8.230 nan 0.000 0.425 725 D N 6.895 126.816 120.400 -0.797 0.000 2.426 725 D HA -0.016 4.624 4.640 0.001 0.000 0.261 725 D C -1.324 174.553 176.300 -0.706 0.000 1.245 725 D CA -1.263 51.998 54.000 -1.232 0.000 0.917 725 D CB 1.356 41.926 40.800 -0.384 0.000 1.123 725 D HN 0.321 nan 8.370 nan 0.000 0.508 726 P HA -0.142 nan 4.420 nan 0.000 0.222 726 P C 1.106 178.042 177.300 -0.607 0.000 1.147 726 P CA 0.746 63.334 63.100 -0.853 0.000 0.790 726 P CB 0.300 31.052 31.700 -1.580 0.000 0.780 727 R N -0.346 119.729 120.500 -0.708 0.000 2.152 727 R HA -0.019 4.321 4.340 0.001 0.000 0.232 727 R C 2.527 178.615 176.300 -0.355 0.000 1.117 727 R CA 0.995 56.639 56.100 -0.760 0.000 0.981 727 R CB -0.700 28.782 30.300 -1.364 0.000 0.870 727 R HN 0.278 nan 8.270 nan 0.000 0.451 728 I N 0.093 120.599 120.570 -0.107 0.000 2.252 728 I HA -0.225 3.945 4.170 0.001 0.000 0.245 728 I C 1.791 177.950 176.117 0.071 0.000 1.102 728 I CA 1.350 62.738 61.300 0.148 0.000 1.385 728 I CB -0.412 37.622 38.000 0.057 0.000 1.064 728 I HN 0.148 nan 8.210 nan 0.000 0.414 729 T N 0.331 114.847 114.554 -0.064 0.000 2.942 729 T HA -0.045 4.306 4.350 0.001 0.000 0.265 729 T C 2.028 176.722 174.700 -0.011 0.000 1.062 729 T CA 0.753 62.825 62.100 -0.045 0.000 1.139 729 T CB -0.080 68.654 68.868 -0.224 0.000 0.883 729 T HN 0.086 nan 8.240 nan 0.000 0.468 730 V N 1.763 121.615 119.914 -0.102 0.000 2.358 730 V HA -0.137 3.984 4.120 0.001 0.000 0.246 730 V C 2.890 178.985 176.094 0.001 0.000 1.047 730 V CA 1.641 63.883 62.300 -0.097 0.000 1.035 730 V CB -1.167 30.528 31.823 -0.213 0.000 0.658 730 V HN 0.510 nan 8.190 nan 0.000 0.452 731 A N -0.747 122.111 122.820 0.062 0.000 1.865 731 A HA -0.311 4.010 4.320 0.001 0.000 0.217 731 A C 1.961 179.652 177.584 0.178 0.000 1.191 731 A CA 2.222 54.337 52.037 0.131 0.000 0.623 731 A CB -1.092 18.052 19.000 0.240 0.000 0.826 731 A HN 0.705 nan 8.150 nan 0.000 0.444 732 W N 0.210 121.560 121.300 0.082 0.000 2.315 732 W HA -0.297 4.364 4.660 0.002 0.000 0.323 732 W C 2.500 179.125 176.519 0.177 0.000 1.233 732 W CA 2.284 59.746 57.345 0.195 0.000 1.267 732 W CB -0.852 28.716 29.460 0.180 0.000 1.160 732 W HN 0.382 nan 8.180 nan 0.000 0.474 733 C N 0.706 120.190 119.300 0.307 0.000 2.401 733 C HA -0.218 4.242 4.460 0.001 0.000 0.276 733 C C 2.665 177.607 174.990 -0.079 0.000 1.233 733 C CA 1.717 60.771 59.018 0.060 0.000 1.753 733 C CB -1.260 26.514 27.740 0.056 0.000 2.029 733 C HN 0.361 nan 8.230 nan 0.000 0.478 734 K N 0.625 120.991 120.400 -0.056 0.000 2.001 734 K HA -0.171 4.150 4.320 0.001 0.000 0.208 734 K C 2.170 178.649 176.600 -0.203 0.000 1.048 734 K CA 1.315 57.538 56.287 -0.106 0.000 0.932 734 K CB -0.278 32.177 32.500 -0.074 0.000 0.715 734 K HN 0.449 nan 8.250 nan 0.000 0.437 735 K N 0.357 120.606 120.400 -0.251 0.000 2.020 735 K HA -0.188 4.133 4.320 0.001 0.000 0.212 735 K C 1.156 177.234 176.600 -0.869 0.000 1.050 735 K CA 1.806 57.774 56.287 -0.531 0.000 0.929 735 K CB -0.126 32.052 32.500 -0.537 0.000 0.714 735 K HN 0.202 nan 8.250 nan 0.000 0.443 736 W N 0.774 121.817 121.300 -0.428 0.000 3.438 736 W HA 0.286 4.947 4.660 0.001 0.000 0.322 736 W C 0.681 176.993 176.519 -0.345 0.000 1.261 736 W CA 0.257 57.322 57.345 -0.467 0.000 1.788 736 W CB -0.122 28.852 29.460 -0.810 0.000 1.065 736 W HN 0.369 nan 8.180 nan 0.000 0.715 737 G N 1.229 109.905 108.800 -0.207 0.000 2.395 737 G HA2 -0.240 3.720 3.960 0.001 0.000 0.300 737 G HA3 -0.240 3.720 3.960 0.001 0.000 0.300 737 G C -0.348 174.493 174.900 -0.099 0.000 0.998 737 G CA 0.257 45.276 45.100 -0.134 0.000 1.046 737 G HN 0.123 nan 8.290 nan 0.000 0.513 738 V N 1.807 121.650 119.914 -0.118 0.000 2.384 738 V HA 0.450 4.571 4.120 0.001 0.000 0.287 738 V C -1.484 174.577 176.094 -0.055 0.000 1.020 738 V CA -1.878 60.368 62.300 -0.090 0.000 0.850 738 V CB 2.022 33.763 31.823 -0.136 0.000 0.987 738 V HN 0.271 nan 8.190 nan 0.000 0.436 739 P HA 0.214 nan 4.420 nan 0.000 0.267 739 P C 1.232 178.510 177.300 -0.037 0.000 1.209 739 P CA 0.083 63.163 63.100 -0.033 0.000 0.763 739 P CB 1.062 32.749 31.700 -0.022 0.000 0.816 740 I N 2.877 123.422 120.570 -0.042 0.000 2.181 740 I HA -0.357 3.814 4.170 0.001 0.000 0.247 740 I C 1.994 178.087 176.117 -0.040 0.000 1.081 740 I CA 1.932 63.195 61.300 -0.063 0.000 1.340 740 I CB -0.879 37.109 38.000 -0.020 0.000 1.036 740 I HN 0.404 nan 8.210 nan 0.000 0.417 741 E N 0.909 121.108 120.200 -0.001 0.000 2.187 741 E HA -0.249 4.102 4.350 0.001 0.000 0.199 741 E C 1.959 178.559 176.600 0.000 0.000 1.004 741 E CA 1.032 57.443 56.400 0.018 0.000 0.813 741 E CB -0.206 29.503 29.700 0.015 0.000 0.736 741 E HN 0.363 nan 8.360 nan 0.000 0.468 742 K N 0.026 120.409 120.400 -0.029 0.000 2.288 742 K HA 0.003 4.323 4.320 0.001 0.000 0.201 742 K C 1.730 178.275 176.600 -0.092 0.000 1.048 742 K CA 0.776 57.040 56.287 -0.039 0.000 0.956 742 K CB 0.191 32.675 32.500 -0.027 0.000 0.746 742 K HN 0.246 nan 8.250 nan 0.000 0.461 743 I N -1.868 118.601 120.570 -0.168 0.000 3.443 743 I HA -0.014 4.157 4.170 0.001 0.000 0.277 743 I C 0.339 176.388 176.117 -0.113 0.000 1.169 743 I CA -0.002 61.104 61.300 -0.323 0.000 1.419 743 I CB 0.443 37.998 38.000 -0.742 0.000 1.331 743 I HN -0.090 nan 8.210 nan 0.000 0.458 744 Y N 2.330 122.600 120.300 -0.048 0.000 2.320 744 Y HA 0.235 4.786 4.550 0.001 0.000 0.334 744 Y C 0.303 176.213 175.900 0.017 0.000 1.055 744 Y CA -1.457 56.654 58.100 0.017 0.000 1.143 744 Y CB 0.767 39.260 38.460 0.054 0.000 1.193 744 Y HN 0.195 nan 8.280 nan 0.000 0.477 745 N N 1.693 120.517 118.700 0.208 0.000 2.408 745 N HA 0.087 4.828 4.740 0.001 0.000 0.260 745 N C 0.357 175.912 175.510 0.074 0.000 1.242 745 N CA -0.548 52.565 53.050 0.106 0.000 0.959 745 N CB 0.756 39.288 38.487 0.074 0.000 1.201 745 N HN 0.534 nan 8.380 nan 0.000 0.511 746 K N -0.469 119.962 120.400 0.051 0.000 2.001 746 K HA -0.230 4.090 4.320 0.001 0.000 0.223 746 K C 1.725 178.333 176.600 0.014 0.000 1.055 746 K CA 2.350 58.660 56.287 0.038 0.000 0.965 746 K CB -1.276 31.246 32.500 0.037 0.000 0.730 746 K HN 0.599 nan 8.250 nan 0.000 0.449 747 T N 1.664 116.219 114.554 0.000 0.000 2.624 747 T HA -0.242 4.109 4.350 0.001 0.000 0.268 747 T C 2.038 176.673 174.700 -0.109 0.000 1.041 747 T CA 2.127 64.207 62.100 -0.034 0.000 1.159 747 T CB -0.398 68.451 68.868 -0.031 0.000 0.863 747 T HN 0.374 nan 8.240 nan 0.000 0.434 748 Q N 0.316 120.034 119.800 -0.138 0.000 2.135 748 Q HA -0.083 4.258 4.340 0.001 0.000 0.204 748 Q C 2.632 178.425 176.000 -0.346 0.000 0.981 748 Q CA 1.140 56.747 55.803 -0.326 0.000 0.856 748 Q CB -0.222 28.373 28.738 -0.238 0.000 0.902 748 Q HN 0.473 nan 8.270 nan 0.000 0.425 749 R N 0.896 121.329 120.500 -0.112 0.000 2.081 749 R HA -0.139 4.202 4.340 0.001 0.000 0.235 749 R C 2.069 178.336 176.300 -0.055 0.000 1.131 749 R CA 1.395 57.480 56.100 -0.025 0.000 0.960 749 R CB -0.155 30.176 30.300 0.052 0.000 0.856 749 R HN 0.402 nan 8.270 nan 0.000 0.436 750 E N 0.600 120.773 120.200 -0.045 0.000 2.110 750 E HA -0.194 4.157 4.350 0.001 0.000 0.193 750 E C 1.976 178.561 176.600 -0.026 0.000 0.988 750 E CA 1.029 57.432 56.400 0.005 0.000 0.804 750 E CB 0.012 29.729 29.700 0.028 0.000 0.745 750 E HN 0.217 nan 8.360 nan 0.000 0.458 751 K N 0.366 120.652 120.400 -0.189 0.000 2.057 751 K HA -0.088 4.233 4.320 0.001 0.000 0.206 751 K C 1.129 177.608 176.600 -0.202 0.000 1.050 751 K CA 1.103 57.216 56.287 -0.291 0.000 0.935 751 K CB 0.006 32.118 32.500 -0.646 0.000 0.715 751 K HN 0.092 nan 8.250 nan 0.000 0.439 752 F N 0.194 120.057 119.950 -0.145 0.000 2.660 752 F HA 0.235 4.762 4.527 0.001 0.000 0.302 752 F C 1.746 177.172 175.800 -0.623 0.000 1.103 752 F CA -0.364 57.392 58.000 -0.406 0.000 1.340 752 F CB 0.328 38.990 39.000 -0.563 0.000 1.048 752 F HN 0.080 nan 8.300 nan 0.000 0.551 753 A N 1.986 124.689 122.820 -0.195 0.000 1.958 753 A HA -0.226 4.094 4.320 0.001 0.000 0.221 753 A C 2.066 179.110 177.584 -0.900 0.000 1.178 753 A CA 1.974 53.802 52.037 -0.348 0.000 0.642 753 A CB -1.007 17.927 19.000 -0.110 0.000 0.816 753 A HN 0.739 nan 8.150 nan 0.000 0.453 754 W N -0.913 119.631 121.300 -1.261 0.000 2.353 754 W HA -0.058 4.603 4.660 0.002 0.000 0.319 754 W C 2.231 178.016 176.519 -1.224 0.000 1.207 754 W CA 1.247 57.356 57.345 -2.059 0.000 1.291 754 W CB -1.675 26.831 29.460 -1.589 0.000 1.159 754 W HN 0.386 nan 8.180 nan 0.000 0.478 755 A N 1.775 123.470 122.820 -1.875 0.000 1.892 755 A HA -0.195 4.126 4.320 0.001 0.000 0.218 755 A C 2.265 179.326 177.584 -0.871 0.000 1.188 755 A CA 2.795 53.884 52.037 -1.579 0.000 0.631 755 A CB -1.129 16.762 19.000 -1.848 0.000 0.822 755 A HN 0.382 nan 8.150 nan 0.000 0.447 756 I N -0.692 119.461 120.570 -0.695 0.000 2.142 756 I HA -0.249 3.922 4.170 0.001 0.000 0.240 756 I C 2.299 178.210 176.117 -0.343 0.000 1.078 756 I CA 2.143 63.208 61.300 -0.391 0.000 1.343 756 I CB -0.529 37.326 38.000 -0.241 0.000 1.046 756 I HN 0.379 nan 8.210 nan 0.000 0.405 757 D N 1.023 121.181 120.400 -0.403 0.000 2.269 757 D HA -0.129 4.511 4.640 0.001 0.000 0.208 757 D C 1.003 177.193 176.300 -0.182 0.000 0.963 757 D CA 0.673 54.551 54.000 -0.202 0.000 0.864 757 D CB 0.058 40.878 40.800 0.033 0.000 0.936 757 D HN 0.357 nan 8.370 nan 0.000 0.505 758 M N -0.882 118.510 119.600 -0.346 0.000 3.003 758 M HA 0.680 5.161 4.480 0.001 0.000 0.221 758 M C -0.997 175.155 176.300 -0.246 0.000 1.126 758 M CA -0.682 54.479 55.300 -0.232 0.000 0.778 758 M CB 1.851 34.299 32.600 -0.254 0.000 1.380 758 M HN -0.150 nan 8.290 nan 0.000 0.508 759 A N -0.180 122.520 122.820 -0.200 0.000 2.459 759 A HA 0.771 5.092 4.320 0.001 0.000 0.296 759 A C -0.800 176.740 177.584 -0.073 0.000 1.039 759 A CA -0.087 51.841 52.037 -0.181 0.000 0.698 759 A CB 0.611 19.412 19.000 -0.331 0.000 1.261 759 A HN 0.717 nan 8.150 nan 0.000 0.405 760 D N 0.395 120.802 120.400 0.012 0.000 2.354 760 D HA 0.433 5.074 4.640 0.001 0.000 0.247 760 D C 0.872 177.195 176.300 0.039 0.000 1.138 760 D CA 0.262 54.279 54.000 0.027 0.000 0.958 760 D CB 0.505 41.337 40.800 0.054 0.000 1.144 760 D HN 0.844 nan 8.370 nan 0.000 0.458 761 E N -1.018 119.184 120.200 0.003 0.000 2.110 761 E HA -0.147 4.204 4.350 0.001 0.000 0.193 761 E C 1.630 178.247 176.600 0.028 0.000 0.988 761 E CA 1.548 57.939 56.400 -0.015 0.000 0.804 761 E CB -0.181 29.474 29.700 -0.075 0.000 0.745 761 E HN 0.626 nan 8.360 nan 0.000 0.458 762 D N 0.040 120.461 120.400 0.034 0.000 2.323 762 D HA -0.016 4.625 4.640 0.001 0.000 0.239 762 D C 0.087 176.438 176.300 0.085 0.000 1.129 762 D CA -0.198 53.827 54.000 0.043 0.000 0.865 762 D CB -0.587 40.222 40.800 0.014 0.000 0.913 762 D HN 0.298 nan 8.370 nan 0.000 0.517 763 Y N 0.748 121.060 120.300 0.019 0.000 2.480 763 Y HA 0.398 4.949 4.550 0.001 0.000 0.338 763 Y C 0.230 176.171 175.900 0.069 0.000 1.220 763 Y CA -0.186 57.936 58.100 0.037 0.000 1.430 763 Y CB 1.137 39.608 38.460 0.020 0.000 1.311 763 Y HN 0.044 nan 8.280 nan 0.000 0.575 764 E N 6.926 126.685 120.200 -0.735 0.000 2.317 764 E HA 0.105 4.456 4.350 0.001 0.000 0.270 764 E C -1.247 174.942 176.600 -0.685 0.000 0.899 764 E CA -0.664 55.455 56.400 -0.469 0.000 0.814 764 E CB 0.832 30.418 29.700 -0.189 0.000 1.296 764 E HN 0.669 nan 8.360 nan 0.000 0.404 765 F N 0.000 119.583 119.950 -0.611 0.000 2.286 765 F HA 0.000 4.527 4.527 0.000 0.000 0.279 765 F CA 0.000 57.841 58.000 -0.264 0.000 1.383 765 F CB 0.000 39.002 39.000 0.004 0.000 1.145 765 F HN 0.000 nan 8.300 nan 0.000 0.574