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 2x9y_1_A DATA FIRST_RESID 187 DATA SEQUENCE AKPKIDKDFK GKANPDTPRV DKDTPVNHQV GDVVEYEIVT KIPALANYAT DATA SEQUENCE ANWSDRMTEG LAFNKGTVKV TVDDVALEAG DYALTEVATG FDLKLTDAGL DATA SEQUENCE AKVNDQNAEK TVKITYSATL NDKAIVEVPE SNDVTFNYGN NPDHGNTPKP DATA SEQUENCE NKPNENGDLT LTKTWVDATG APIPAGAEAT FDLVNAQAGK VVQTVTLTTD DATA SEQUENCE KNTVTVNGLD KNTEYKFVER SIKGYSADYQ EITTAGEIAV KNWKDENPKP DATA SEQUENCE LDPTEPKVVT YGKKFVKVND KDNRLAGAEF VIANADNAGQ YLARKADKVS DATA SEQUENCE QEEKQLVVTT KDALDRAVAA YNALTAQQQT QQEKEKVDKA QAAYNAAVIA DATA SEQUENCE ANNAFEWVAD KDNENVVKLV SDAQGRFEIT GLLAGTYYLE ETKQPAGYAL DATA SEQUENCE LTSRQKFEVT ATSYSATGQG IEYTAGSGKD DATKVVNKK 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 187 A HA 0.000 nan 4.320 nan 0.000 0.244 187 A C 0.000 177.650 177.584 0.110 0.000 1.274 187 A CA 0.000 52.082 52.037 0.075 0.000 0.836 187 A CB 0.000 19.035 19.000 0.058 0.000 0.831 188 K N 2.143 122.601 120.400 0.096 0.000 2.156 188 K HA 0.686 5.031 4.320 0.042 0.000 0.250 188 K C -2.648 173.987 176.600 0.059 0.000 0.955 188 K CA -1.894 54.459 56.287 0.110 0.000 0.855 188 K CB 1.480 34.041 32.500 0.101 0.000 1.101 188 K HN 0.451 nan 8.250 nan 0.000 0.434 189 P HA 0.124 nan 4.420 nan 0.000 0.272 189 P C -1.146 176.128 177.300 -0.043 0.000 1.230 189 P CA -0.241 62.824 63.100 -0.059 0.000 0.788 189 P CB 0.575 32.139 31.700 -0.227 0.000 0.949 190 K N 1.180 121.552 120.400 -0.047 0.000 2.375 190 K HA 0.738 5.083 4.320 0.042 0.000 0.249 190 K C -0.751 175.818 176.600 -0.052 0.000 0.942 190 K CA -0.789 55.480 56.287 -0.029 0.000 0.806 190 K CB 2.208 34.701 32.500 -0.012 0.000 1.227 190 K HN 0.396 nan 8.250 nan 0.000 0.430 191 I N 0.654 121.207 120.570 -0.028 0.000 2.994 191 I HA 0.410 4.605 4.170 0.042 0.000 0.306 191 I C -2.002 174.114 176.117 -0.001 0.000 1.195 191 I CA -0.481 60.805 61.300 -0.024 0.000 1.001 191 I CB 2.542 40.532 38.000 -0.016 0.000 1.244 191 I HN 0.685 nan 8.210 nan 0.000 0.437 192 D N 4.088 124.490 120.400 0.003 0.000 2.717 192 D HA 0.379 5.044 4.640 0.042 0.000 0.223 192 D C -1.791 174.510 176.300 0.002 0.000 1.240 192 D CA -0.484 53.516 54.000 -0.001 0.000 0.801 192 D CB 2.027 42.821 40.800 -0.009 0.000 1.556 192 D HN 0.518 nan 8.370 nan 0.000 0.462 193 K N 2.634 123.026 120.400 -0.013 0.000 2.397 193 K HA 0.635 4.980 4.320 0.042 0.000 0.253 193 K C -1.590 174.968 176.600 -0.070 0.000 0.932 193 K CA -0.511 55.763 56.287 -0.022 0.000 0.795 193 K CB 1.638 34.125 32.500 -0.022 0.000 1.159 193 K HN 0.405 nan 8.250 nan 0.000 0.424 194 D N 2.042 122.404 120.400 -0.064 0.000 2.825 194 D HA 0.313 4.978 4.640 0.042 0.000 0.327 194 D C -0.893 175.358 176.300 -0.081 0.000 1.277 194 D CA -0.598 53.301 54.000 -0.169 0.000 0.950 194 D CB 0.756 41.484 40.800 -0.118 0.000 1.438 194 D HN 0.377 nan 8.370 nan 0.000 0.526 195 F N 1.186 121.188 119.950 0.086 0.000 2.444 195 F HA 0.187 4.717 4.527 0.006 0.000 0.331 195 F C 1.508 177.288 175.800 -0.034 0.000 1.167 195 F CA -0.321 57.671 58.000 -0.013 0.000 1.262 195 F CB 0.436 39.411 39.000 -0.042 0.000 1.196 195 F HN 0.003 nan 8.300 nan 0.000 0.583 196 K N 1.349 121.823 120.400 0.123 0.000 2.511 196 K HA 0.043 4.388 4.320 0.042 0.000 0.277 196 K C 0.989 177.617 176.600 0.046 0.000 1.025 196 K CA 1.153 57.461 56.287 0.035 0.000 1.112 196 K CB -0.293 32.197 32.500 -0.016 0.000 0.859 196 K HN 0.924 nan 8.250 nan 0.000 0.485 197 G N 3.636 112.450 108.800 0.025 0.000 2.195 197 G HA2 -0.290 3.696 3.960 0.042 0.000 0.246 197 G HA3 -0.290 3.696 3.960 0.042 0.000 0.246 197 G C 0.636 175.553 174.900 0.029 0.000 0.984 197 G CA 0.598 45.711 45.100 0.020 0.000 0.633 197 G HN 0.690 nan 8.290 nan 0.000 0.525 198 K N 0.243 120.669 120.400 0.043 0.000 2.380 198 K HA 0.630 4.975 4.320 0.042 0.000 0.198 198 K C 1.338 177.946 176.600 0.012 0.000 1.070 198 K CA 0.486 56.795 56.287 0.038 0.000 1.040 198 K CB 0.846 33.389 32.500 0.072 0.000 0.903 198 K HN 0.604 nan 8.250 nan 0.000 0.549 199 A N 2.246 125.068 122.820 0.004 0.000 2.498 199 A HA 0.145 4.490 4.320 0.042 0.000 0.239 199 A C -0.054 177.526 177.584 -0.007 0.000 1.068 199 A CA 0.372 52.405 52.037 -0.008 0.000 0.766 199 A CB 0.053 19.047 19.000 -0.009 0.000 1.003 199 A HN 0.288 nan 8.150 nan 0.000 0.497 200 N N 2.729 121.423 118.700 -0.009 0.000 3.049 200 N HA 0.206 4.971 4.740 0.042 0.000 0.241 200 N C -2.796 172.710 175.510 -0.007 0.000 1.323 200 N CA -0.985 52.061 53.050 -0.007 0.000 0.824 200 N CB 1.574 40.060 38.487 -0.003 0.000 1.557 200 N HN 0.091 nan 8.380 nan 0.000 0.612 201 P HA -0.023 nan 4.420 nan 0.000 0.219 201 P C 0.541 177.839 177.300 -0.003 0.000 1.146 201 P CA 1.042 64.138 63.100 -0.007 0.000 0.808 201 P CB 0.560 32.252 31.700 -0.012 0.000 0.779 202 D N -1.220 119.179 120.400 -0.002 0.000 2.162 202 D HA -0.001 4.664 4.640 0.042 0.000 0.205 202 D C 0.586 176.888 176.300 0.003 0.000 0.964 202 D CA 1.417 55.417 54.000 0.001 0.000 0.847 202 D CB -0.023 40.778 40.800 0.001 0.000 0.988 202 D HN 0.238 nan 8.370 nan 0.000 0.480 203 T N 0.346 114.901 114.554 0.002 0.000 3.226 203 T HA 0.440 4.815 4.350 0.042 0.000 0.378 203 T C -2.889 171.812 174.700 0.001 0.000 1.380 203 T CA -1.838 60.264 62.100 0.003 0.000 1.396 203 T CB 1.664 70.534 68.868 0.004 0.000 1.044 203 T HN -0.266 nan 8.240 nan 0.000 0.586 204 P HA 0.192 nan 4.420 nan 0.000 0.268 204 P C 0.300 177.599 177.300 -0.002 0.000 1.205 204 P CA -0.551 62.546 63.100 -0.005 0.000 0.771 204 P CB 0.540 32.236 31.700 -0.006 0.000 0.858 205 R N 2.262 122.759 120.500 -0.004 0.000 2.583 205 R HA -0.004 4.361 4.340 0.042 0.000 0.274 205 R C 0.782 177.085 176.300 0.005 0.000 0.998 205 R CA 0.162 56.264 56.100 0.004 0.000 1.081 205 R CB 0.081 30.384 30.300 0.006 0.000 0.940 205 R HN 0.242 nan 8.270 nan 0.000 0.413 206 V N 2.942 122.863 119.914 0.012 0.000 2.878 206 V HA -0.065 4.080 4.120 0.042 0.000 0.250 206 V C 1.668 177.772 176.094 0.017 0.000 1.075 206 V CA 2.280 64.588 62.300 0.012 0.000 1.096 206 V CB -0.143 31.688 31.823 0.013 0.000 0.724 206 V HN 0.991 nan 8.190 nan 0.000 0.467 207 D N -0.670 119.745 120.400 0.025 0.000 2.325 207 D HA 0.022 4.687 4.640 0.042 0.000 0.234 207 D C 1.832 178.155 176.300 0.039 0.000 1.122 207 D CA 0.389 54.410 54.000 0.034 0.000 0.850 207 D CB -0.430 40.396 40.800 0.043 0.000 0.921 207 D HN 0.435 nan 8.370 nan 0.000 0.513 208 K N -0.202 120.212 120.400 0.022 0.000 2.063 208 K HA -0.170 4.176 4.320 0.042 0.000 0.208 208 K C 2.310 178.922 176.600 0.019 0.000 1.048 208 K CA 1.773 58.064 56.287 0.007 0.000 0.928 208 K CB -0.280 32.207 32.500 -0.022 0.000 0.713 208 K HN 0.428 nan 8.250 nan 0.000 0.442 209 D N -0.082 120.331 120.400 0.021 0.000 2.310 209 D HA -0.060 4.606 4.640 0.042 0.000 0.212 209 D C 0.611 176.939 176.300 0.048 0.000 0.965 209 D CA 1.002 55.018 54.000 0.027 0.000 0.879 209 D CB -0.373 40.439 40.800 0.020 0.000 0.921 209 D HN 0.205 nan 8.370 nan 0.000 0.510 210 T N 2.505 117.095 114.554 0.060 0.000 2.752 210 T HA 0.423 4.798 4.350 0.042 0.000 0.295 210 T C -2.398 172.370 174.700 0.113 0.000 0.923 210 T CA -1.004 61.143 62.100 0.078 0.000 1.112 210 T CB 1.465 70.376 68.868 0.072 0.000 0.884 210 T HN 0.153 nan 8.240 nan 0.000 0.525 211 P HA 0.144 nan 4.420 nan 0.000 0.266 211 P C -0.678 176.714 177.300 0.153 0.000 1.195 211 P CA -0.339 62.852 63.100 0.151 0.000 0.768 211 P CB 0.443 32.222 31.700 0.131 0.000 0.838 212 V N 3.309 123.331 119.914 0.180 0.000 2.439 212 V HA 0.196 4.341 4.120 0.042 0.000 0.282 212 V C 0.629 176.691 176.094 -0.055 0.000 1.039 212 V CA -0.615 61.723 62.300 0.064 0.000 0.913 212 V CB 0.999 32.843 31.823 0.036 0.000 0.983 212 V HN 0.525 nan 8.190 nan 0.000 0.460 213 N N 4.166 122.753 118.700 -0.189 0.000 2.475 213 N HA 0.122 4.887 4.740 0.042 0.000 0.267 213 N C -0.581 174.659 175.510 -0.449 0.000 1.169 213 N CA 0.430 53.252 53.050 -0.381 0.000 0.947 213 N CB 0.184 38.405 38.487 -0.443 0.000 1.061 213 N HN 0.731 nan 8.380 nan 0.000 0.466 214 H N 0.629 119.550 119.070 -0.249 0.000 2.895 214 H HA 0.221 4.809 4.556 0.054 0.000 0.373 214 H C -0.652 174.603 175.328 -0.122 0.000 1.174 214 H CA -0.656 55.294 56.048 -0.163 0.000 1.144 214 H CB 1.756 31.425 29.762 -0.154 0.000 1.793 214 H HN 0.659 nan 8.280 nan 0.000 0.551 215 Q N 0.772 120.629 119.800 0.094 0.000 2.214 215 Q HA 0.459 4.824 4.340 0.042 0.000 0.251 215 Q C -0.678 175.367 176.000 0.075 0.000 0.936 215 Q CA -0.886 54.986 55.803 0.116 0.000 0.894 215 Q CB 1.384 30.252 28.738 0.216 0.000 1.252 215 Q HN 0.228 nan 8.270 nan 0.000 0.448 216 V N 2.375 122.315 119.914 0.044 0.000 2.720 216 V HA 0.142 4.288 4.120 0.042 0.000 0.307 216 V C 1.477 177.492 176.094 -0.131 0.000 1.071 216 V CA 1.934 64.188 62.300 -0.075 0.000 1.199 216 V CB 0.057 31.789 31.823 -0.152 0.000 0.900 216 V HN 1.138 nan 8.190 nan 0.000 0.494 217 G N 3.466 112.194 108.800 -0.119 0.000 2.213 217 G HA2 -0.195 3.790 3.960 0.042 0.000 0.236 217 G HA3 -0.195 3.790 3.960 0.042 0.000 0.236 217 G C -0.021 174.833 174.900 -0.077 0.000 0.991 217 G CA 0.058 45.089 45.100 -0.115 0.000 0.629 217 G HN 0.692 nan 8.290 nan 0.000 0.517 218 D N 0.539 120.904 120.400 -0.058 0.000 2.443 218 D HA 0.388 5.053 4.640 0.042 0.000 0.239 218 D C 0.700 176.915 176.300 -0.141 0.000 1.136 218 D CA 0.177 54.140 54.000 -0.061 0.000 0.879 218 D CB 1.506 42.314 40.800 0.014 0.000 1.195 218 D HN 0.174 nan 8.370 nan 0.000 0.443 219 V N 3.492 123.327 119.914 -0.132 0.000 2.368 219 V HA 0.107 4.252 4.120 0.042 0.000 0.266 219 V C 0.290 176.228 176.094 -0.259 0.000 1.045 219 V CA -0.623 61.583 62.300 -0.158 0.000 0.899 219 V CB 1.307 33.066 31.823 -0.108 0.000 1.006 219 V HN 0.215 nan 8.190 nan 0.000 0.470 220 V N 5.677 125.388 119.914 -0.339 0.000 2.406 220 V HA 0.277 4.422 4.120 0.042 0.000 0.272 220 V C 0.387 176.189 176.094 -0.487 0.000 1.043 220 V CA -0.516 61.467 62.300 -0.528 0.000 0.915 220 V CB 1.037 32.501 31.823 -0.599 0.000 0.988 220 V HN 0.834 nan 8.190 nan 0.000 0.466 221 E N 4.485 124.425 120.200 -0.432 0.000 2.134 221 E HA 0.414 4.789 4.350 0.042 0.000 0.278 221 E C -1.321 175.075 176.600 -0.339 0.000 0.959 221 E CA -0.280 55.932 56.400 -0.314 0.000 0.783 221 E CB 1.515 31.112 29.700 -0.171 0.000 1.095 221 E HN 0.628 nan 8.360 nan 0.000 0.399 222 Y N 1.143 121.311 120.300 -0.221 0.000 2.568 222 Y HA 0.372 4.946 4.550 0.040 0.000 0.327 222 Y C 0.416 176.098 175.900 -0.363 0.000 1.163 222 Y CA -0.695 57.217 58.100 -0.313 0.000 1.219 222 Y CB 1.741 39.840 38.460 -0.600 0.000 1.308 222 Y HN 0.450 nan 8.280 nan 0.000 0.503 223 E N 1.643 121.826 120.200 -0.028 0.000 2.311 223 E HA 0.422 4.797 4.350 0.042 0.000 0.281 223 E C -2.058 174.547 176.600 0.008 0.000 0.905 223 E CA -0.376 56.004 56.400 -0.034 0.000 0.778 223 E CB 1.302 30.994 29.700 -0.014 0.000 1.240 223 E HN 0.589 nan 8.360 nan 0.000 0.410 224 I N 4.129 124.712 120.570 0.023 0.000 2.362 224 I HA 0.363 4.559 4.170 0.042 0.000 0.289 224 I C -0.646 175.445 176.117 -0.043 0.000 0.994 224 I CA -1.041 60.272 61.300 0.021 0.000 1.158 224 I CB 1.809 39.851 38.000 0.070 0.000 1.315 224 I HN 0.236 nan 8.210 nan 0.000 0.451 225 V N 5.096 124.994 119.914 -0.027 0.000 2.417 225 V HA 0.472 4.617 4.120 0.042 0.000 0.291 225 V C -0.017 176.057 176.094 -0.032 0.000 1.024 225 V CA -0.323 61.952 62.300 -0.043 0.000 0.861 225 V CB 1.750 33.555 31.823 -0.031 0.000 0.985 225 V HN 0.740 nan 8.190 nan 0.000 0.436 226 T N 5.066 119.594 114.554 -0.044 0.000 2.824 226 T HA 0.477 4.852 4.350 0.042 0.000 0.282 226 T C -0.533 174.136 174.700 -0.050 0.000 0.993 226 T CA -0.873 61.191 62.100 -0.061 0.000 0.967 226 T CB 1.492 70.331 68.868 -0.047 0.000 0.960 226 T HN 0.393 nan 8.240 nan 0.000 0.441 227 K N 3.288 123.654 120.400 -0.057 0.000 2.293 227 K HA 0.492 4.837 4.320 0.042 0.000 0.267 227 K C -0.556 176.036 176.600 -0.013 0.000 1.010 227 K CA -0.397 55.875 56.287 -0.025 0.000 0.875 227 K CB 1.762 34.252 32.500 -0.016 0.000 1.106 227 K HN 0.578 nan 8.250 nan 0.000 0.450 228 I N 5.237 125.819 120.570 0.020 0.000 2.359 228 I HA 0.220 4.415 4.170 0.042 0.000 0.294 228 I C -2.074 174.058 176.117 0.024 0.000 0.987 228 I CA -2.390 58.947 61.300 0.061 0.000 1.225 228 I CB 1.612 39.675 38.000 0.103 0.000 1.366 228 I HN 0.200 nan 8.210 nan 0.000 0.466 229 P HA 0.056 nan 4.420 nan 0.000 0.270 229 P C -0.636 176.646 177.300 -0.030 0.000 1.223 229 P CA -0.314 62.792 63.100 0.009 0.000 0.785 229 P CB 0.520 32.245 31.700 0.040 0.000 0.923 230 A N 2.547 125.355 122.820 -0.020 0.000 2.445 230 A HA 0.306 4.651 4.320 0.042 0.000 0.242 230 A C 0.565 178.123 177.584 -0.043 0.000 1.075 230 A CA -0.241 51.779 52.037 -0.029 0.000 0.777 230 A CB -0.928 18.063 19.000 -0.014 0.000 1.013 230 A HN 0.731 nan 8.150 nan 0.000 0.493 231 L N -1.090 120.100 121.223 -0.054 0.000 3.717 231 L HA -0.241 4.124 4.340 0.042 0.000 0.411 231 L C 0.868 177.680 176.870 -0.096 0.000 1.233 231 L CA 0.091 54.896 54.840 -0.057 0.000 0.917 231 L CB -2.468 39.573 42.059 -0.030 0.000 1.902 231 L HN 0.980 nan 8.230 nan 0.000 0.894 232 A N 0.216 122.926 122.820 -0.182 0.000 2.332 232 A HA 0.590 4.935 4.320 0.042 0.000 0.258 232 A C 0.747 178.152 177.584 -0.297 0.000 1.087 232 A CA 0.421 52.238 52.037 -0.366 0.000 0.802 232 A CB 0.593 19.131 19.000 -0.771 0.000 1.042 232 A HN 0.422 nan 8.150 nan 0.000 0.489 233 N N -0.218 118.324 118.700 -0.263 0.000 2.664 233 N HA 0.241 5.006 4.740 0.042 0.000 0.287 233 N C -1.776 173.772 175.510 0.064 0.000 1.869 233 N CA -0.245 52.756 53.050 -0.082 0.000 0.832 233 N CB -0.059 38.419 38.487 -0.015 0.000 1.293 233 N HN 0.457 nan 8.380 nan 0.000 0.498 234 Y N 0.252 120.583 120.300 0.052 0.000 2.359 234 Y HA 0.353 4.928 4.550 0.041 0.000 0.330 234 Y C 1.498 177.401 175.900 0.006 0.000 1.143 234 Y CA -0.872 57.252 58.100 0.041 0.000 1.318 234 Y CB 0.727 39.238 38.460 0.084 0.000 1.234 234 Y HN 0.307 nan 8.280 nan 0.000 0.522 235 A N 1.803 124.703 122.820 0.133 0.000 2.147 235 A HA 0.191 4.536 4.320 0.042 0.000 0.211 235 A C 0.501 178.080 177.584 -0.009 0.000 1.160 235 A CA 0.651 52.710 52.037 0.036 0.000 0.781 235 A CB -0.003 18.987 19.000 -0.016 0.000 0.842 235 A HN 0.653 nan 8.150 nan 0.000 0.475 236 T N -0.111 114.423 114.554 -0.034 0.000 2.971 236 T HA 0.616 4.991 4.350 0.042 0.000 0.304 236 T C -0.996 173.613 174.700 -0.153 0.000 1.038 236 T CA 0.223 62.250 62.100 -0.122 0.000 1.007 236 T CB 1.682 70.399 68.868 -0.251 0.000 1.055 236 T HN 0.609 nan 8.240 nan 0.000 0.451 237 A N 3.623 126.369 122.820 -0.123 0.000 2.605 237 A HA 0.722 5.067 4.320 0.042 0.000 0.293 237 A C -0.911 176.504 177.584 -0.281 0.000 1.216 237 A CA -0.822 51.063 52.037 -0.254 0.000 0.742 237 A CB 0.399 19.467 19.000 0.113 0.000 1.170 237 A HN 0.604 nan 8.150 nan 0.000 0.443 238 N N 1.716 120.109 118.700 -0.513 0.000 2.314 238 N HA 0.471 5.236 4.740 0.042 0.000 0.294 238 N C -1.193 174.199 175.510 -0.197 0.000 1.029 238 N CA -0.210 52.716 53.050 -0.207 0.000 0.845 238 N CB 1.335 39.721 38.487 -0.170 0.000 1.321 238 N HN 0.716 nan 8.380 nan 0.000 0.481 239 W N 0.621 122.024 121.300 0.171 0.000 2.520 239 W HA 0.490 5.174 4.660 0.041 0.000 0.323 239 W C 0.072 176.530 176.519 -0.101 0.000 1.062 239 W CA -0.591 56.824 57.345 0.116 0.000 1.215 239 W CB 1.930 31.468 29.460 0.131 0.000 1.340 239 W HN 0.251 nan 8.180 nan 0.000 0.516 240 S N 1.782 117.475 115.700 -0.011 0.000 2.538 240 S HA 0.316 4.812 4.470 0.042 0.000 0.288 240 S C -1.511 172.850 174.600 -0.398 0.000 1.108 240 S CA -0.385 57.663 58.200 -0.252 0.000 0.971 240 S CB 1.682 64.799 63.200 -0.139 0.000 1.041 240 S HN 0.419 nan 8.310 nan 0.000 0.483 241 D N 2.017 121.992 120.400 -0.708 0.000 2.896 241 D HA 0.466 5.131 4.640 0.042 0.000 0.241 241 D C -1.090 174.936 176.300 -0.457 0.000 1.188 241 D CA -0.503 53.144 54.000 -0.588 0.000 0.879 241 D CB 1.090 41.438 40.800 -0.753 0.000 1.553 241 D HN 0.306 nan 8.370 nan 0.000 0.515 242 R N 2.911 123.247 120.500 -0.273 0.000 2.621 242 R HA 0.556 4.921 4.340 0.042 0.000 0.292 242 R C -0.390 175.838 176.300 -0.120 0.000 0.969 242 R CA -0.582 55.408 56.100 -0.184 0.000 0.887 242 R CB 1.767 31.978 30.300 -0.148 0.000 1.180 242 R HN 0.529 nan 8.270 nan 0.000 0.450 243 M N 0.791 120.355 119.600 -0.060 0.000 2.598 243 M HA 0.361 4.866 4.480 0.042 0.000 0.317 243 M C 0.625 176.924 176.300 -0.003 0.000 1.179 243 M CA -0.911 54.381 55.300 -0.013 0.000 0.936 243 M CB 2.077 34.714 32.600 0.063 0.000 1.713 243 M HN 0.617 nan 8.290 nan 0.000 0.460 244 T N -2.358 112.196 114.554 -0.001 0.000 2.802 244 T HA 0.083 4.458 4.350 0.042 0.000 0.305 244 T C 0.958 175.668 174.700 0.016 0.000 1.053 244 T CA -0.335 61.761 62.100 -0.006 0.000 1.058 244 T CB 0.452 69.308 68.868 -0.019 0.000 0.988 244 T HN 0.868 nan 8.240 nan 0.000 0.539 245 E N 0.723 120.927 120.200 0.006 0.000 2.268 245 E HA -0.017 4.358 4.350 0.042 0.000 0.195 245 E C 2.065 178.675 176.600 0.018 0.000 0.995 245 E CA 0.852 57.261 56.400 0.015 0.000 0.836 245 E CB -0.830 28.875 29.700 0.007 0.000 0.763 245 E HN 0.810 nan 8.360 nan 0.000 0.491 246 G N 0.997 109.805 108.800 0.012 0.000 2.598 246 G HA2 0.002 3.987 3.960 0.042 0.000 0.215 246 G HA3 0.002 3.987 3.960 0.042 0.000 0.215 246 G C 0.537 175.452 174.900 0.025 0.000 1.131 246 G CA 0.080 45.185 45.100 0.009 0.000 0.785 246 G HN 0.126 nan 8.290 nan 0.000 0.539 247 L N 0.788 122.043 121.223 0.053 0.000 2.322 247 L HA 0.655 5.020 4.340 0.042 0.000 0.281 247 L C -0.284 176.650 176.870 0.108 0.000 1.014 247 L CA -0.929 53.965 54.840 0.089 0.000 0.815 247 L CB 2.216 44.363 42.059 0.146 0.000 1.247 247 L HN 0.015 nan 8.230 nan 0.000 0.421 248 A N 3.714 126.597 122.820 0.104 0.000 2.273 248 A HA 0.410 4.755 4.320 0.042 0.000 0.315 248 A C -0.722 176.969 177.584 0.178 0.000 1.256 248 A CA -0.476 51.632 52.037 0.119 0.000 0.851 248 A CB 0.368 19.401 19.000 0.055 0.000 1.172 248 A HN 0.539 nan 8.150 nan 0.000 0.508 249 F N 3.672 123.684 119.950 0.104 0.000 2.590 249 F HA 0.068 4.619 4.527 0.039 0.000 0.389 249 F C 0.047 175.907 175.800 0.100 0.000 1.049 249 F CA -0.181 57.904 58.000 0.141 0.000 1.199 249 F CB 0.352 39.438 39.000 0.143 0.000 1.058 249 F HN 0.543 nan 8.300 nan 0.000 0.556 250 N N 7.340 125.706 118.700 -0.557 0.000 2.415 250 N HA 0.059 4.824 4.740 0.042 0.000 0.250 250 N C -0.330 174.571 175.510 -1.015 0.000 1.127 250 N CA -0.086 52.627 53.050 -0.561 0.000 0.945 250 N CB 0.450 38.767 38.487 -0.283 0.000 1.196 250 N HN 0.554 nan 8.380 nan 0.000 0.499 251 K N 0.225 120.194 120.400 -0.719 0.000 2.414 251 K HA 0.190 4.535 4.320 0.042 0.000 0.272 251 K C 1.094 177.532 176.600 -0.270 0.000 0.993 251 K CA 0.253 56.257 56.287 -0.472 0.000 0.964 251 K CB 0.519 32.954 32.500 -0.108 0.000 0.925 251 K HN 0.694 nan 8.250 nan 0.000 0.487 252 G N 1.014 109.725 108.800 -0.147 0.000 2.176 252 G HA2 -0.313 3.672 3.960 0.042 0.000 0.253 252 G HA3 -0.313 3.672 3.960 0.042 0.000 0.253 252 G C 0.773 175.624 174.900 -0.083 0.000 0.979 252 G CA 0.749 45.803 45.100 -0.078 0.000 0.641 252 G HN 0.698 nan 8.290 nan 0.000 0.530 253 T N -1.633 112.841 114.554 -0.133 0.000 3.107 253 T HA 0.497 4.872 4.350 0.042 0.000 0.249 253 T C 0.884 175.579 174.700 -0.007 0.000 1.096 253 T CA 0.522 62.580 62.100 -0.070 0.000 1.012 253 T CB 0.619 69.440 68.868 -0.079 0.000 0.977 253 T HN 0.658 nan 8.240 nan 0.000 0.527 254 V N 2.197 122.092 119.914 -0.032 0.000 2.470 254 V HA 0.606 4.751 4.120 0.042 0.000 0.276 254 V C 0.543 176.599 176.094 -0.062 0.000 1.040 254 V CA -0.244 62.009 62.300 -0.078 0.000 1.008 254 V CB -0.334 31.328 31.823 -0.269 0.000 0.990 254 V HN 0.742 nan 8.190 nan 0.000 0.477 255 K N 3.530 123.893 120.400 -0.062 0.000 2.371 255 K HA 0.858 5.203 4.320 0.042 0.000 0.251 255 K C -1.144 175.364 176.600 -0.154 0.000 0.934 255 K CA -0.602 55.636 56.287 -0.082 0.000 0.798 255 K CB 2.185 34.658 32.500 -0.044 0.000 1.204 255 K HN 0.721 nan 8.250 nan 0.000 0.427 256 V N 1.997 121.783 119.914 -0.215 0.000 2.686 256 V HA 0.834 4.979 4.120 0.042 0.000 0.306 256 V C -0.539 175.433 176.094 -0.204 0.000 1.065 256 V CA 0.374 62.499 62.300 -0.292 0.000 0.894 256 V CB 1.934 33.444 31.823 -0.522 0.000 1.004 256 V HN 1.385 nan 8.190 nan 0.000 0.424 257 T N 3.299 117.751 114.554 -0.169 0.000 2.907 257 T HA 0.828 5.204 4.350 0.042 0.000 0.292 257 T C -0.968 173.676 174.700 -0.094 0.000 1.043 257 T CA -0.762 61.276 62.100 -0.102 0.000 1.003 257 T CB 1.790 70.615 68.868 -0.071 0.000 1.084 257 T HN 0.678 nan 8.240 nan 0.000 0.483 258 V N 2.119 122.003 119.914 -0.049 0.000 2.448 258 V HA 0.380 4.525 4.120 0.042 0.000 0.295 258 V C -0.444 175.640 176.094 -0.017 0.000 1.025 258 V CA -0.728 61.556 62.300 -0.027 0.000 0.859 258 V CB 1.163 32.987 31.823 0.003 0.000 0.988 258 V HN 1.113 nan 8.190 nan 0.000 0.431 259 D N 3.565 123.955 120.400 -0.017 0.000 2.704 259 D HA -0.216 4.449 4.640 0.042 0.000 0.232 259 D C 0.923 177.214 176.300 -0.015 0.000 1.183 259 D CA 2.032 56.024 54.000 -0.013 0.000 0.647 259 D CB -1.031 39.766 40.800 -0.005 0.000 1.013 259 D HN 1.333 nan 8.370 nan 0.000 0.415 260 D N -2.834 117.552 120.400 -0.024 0.000 2.911 260 D HA -0.197 4.468 4.640 0.042 0.000 0.227 260 D C 0.208 176.497 176.300 -0.018 0.000 1.164 260 D CA 1.222 55.208 54.000 -0.023 0.000 0.782 260 D CB -1.537 39.253 40.800 -0.018 0.000 1.094 260 D HN 0.426 nan 8.370 nan 0.000 0.425 261 V N -0.373 119.531 119.914 -0.017 0.000 2.409 261 V HA 0.780 4.926 4.120 0.042 0.000 0.290 261 V C 0.928 177.016 176.094 -0.010 0.000 1.017 261 V CA -0.753 61.541 62.300 -0.009 0.000 0.841 261 V CB 1.072 32.895 31.823 -0.000 0.000 1.003 261 V HN 1.344 nan 8.190 nan 0.000 0.426 262 A N 5.861 128.677 122.820 -0.007 0.000 2.561 262 A HA 0.377 4.722 4.320 0.042 0.000 0.234 262 A C 0.039 177.638 177.584 0.024 0.000 1.055 262 A CA 0.208 52.244 52.037 -0.003 0.000 0.756 262 A CB 0.030 19.035 19.000 0.008 0.000 0.986 262 A HN 0.816 nan 8.150 nan 0.000 0.505 263 L N 1.742 122.988 121.223 0.037 0.000 2.417 263 L HA 0.198 4.563 4.340 0.042 0.000 0.268 263 L C 0.764 177.741 176.870 0.177 0.000 1.158 263 L CA -0.199 54.708 54.840 0.111 0.000 0.819 263 L CB 0.608 42.750 42.059 0.137 0.000 1.112 263 L HN 0.774 nan 8.230 nan 0.000 0.458 264 E N 0.844 121.130 120.200 0.144 0.000 2.366 264 E HA 0.135 4.510 4.350 0.042 0.000 0.266 264 E C 0.673 177.321 176.600 0.079 0.000 1.051 264 E CA -0.024 56.435 56.400 0.098 0.000 0.884 264 E CB 1.129 30.862 29.700 0.055 0.000 1.006 264 E HN 0.718 nan 8.360 nan 0.000 0.417 265 A N 2.840 125.650 122.820 -0.016 0.000 1.986 265 A HA -0.172 4.173 4.320 0.042 0.000 0.220 265 A C 1.983 179.396 177.584 -0.285 0.000 1.171 265 A CA 1.937 53.856 52.037 -0.197 0.000 0.640 265 A CB -0.793 18.128 19.000 -0.131 0.000 0.811 265 A HN 0.751 nan 8.150 nan 0.000 0.451 266 G N -1.195 107.534 108.800 -0.119 0.000 2.920 266 G HA2 0.062 4.047 3.960 0.042 0.000 0.208 266 G HA3 0.062 4.047 3.960 0.042 0.000 0.208 266 G C 0.553 175.435 174.900 -0.031 0.000 1.159 266 G CA 0.739 45.789 45.100 -0.085 0.000 0.784 266 G HN 0.457 nan 8.290 nan 0.000 0.535 267 D N -0.723 119.692 120.400 0.026 0.000 2.340 267 D HA 0.151 4.816 4.640 0.042 0.000 0.220 267 D C 0.117 176.586 176.300 0.283 0.000 1.039 267 D CA 0.309 54.405 54.000 0.160 0.000 0.866 267 D CB 0.115 41.047 40.800 0.220 0.000 0.913 267 D HN 0.602 nan 8.370 nan 0.000 0.523 268 Y N -2.106 118.234 120.300 0.066 0.000 2.604 268 Y HA 0.624 5.200 4.550 0.043 0.000 0.331 268 Y C -1.814 174.129 175.900 0.071 0.000 1.158 268 Y CA -2.015 56.137 58.100 0.088 0.000 1.056 268 Y CB 0.842 39.362 38.460 0.101 0.000 1.330 268 Y HN -0.184 nan 8.280 nan 0.000 0.457 269 A N 2.962 125.890 122.820 0.180 0.000 2.273 269 A HA 0.679 5.024 4.320 0.042 0.000 0.315 269 A C -1.907 175.810 177.584 0.222 0.000 1.256 269 A CA -0.621 51.472 52.037 0.093 0.000 0.851 269 A CB 0.832 19.873 19.000 0.068 0.000 1.172 269 A HN 0.831 nan 8.150 nan 0.000 0.508 270 L N 3.725 125.072 121.223 0.206 0.000 2.287 270 L HA 0.680 5.045 4.340 0.042 0.000 0.287 270 L C 0.314 177.279 176.870 0.159 0.000 1.022 270 L CA 0.328 55.317 54.840 0.248 0.000 0.814 270 L CB 1.574 43.812 42.059 0.297 0.000 1.217 270 L HN 0.702 nan 8.230 nan 0.000 0.420 271 T N 1.076 115.725 114.554 0.159 0.000 2.807 271 T HA 0.678 5.053 4.350 0.042 0.000 0.279 271 T C -0.354 174.430 174.700 0.140 0.000 0.993 271 T CA -0.776 61.397 62.100 0.121 0.000 0.970 271 T CB 1.330 70.250 68.868 0.086 0.000 0.950 271 T HN 0.644 nan 8.240 nan 0.000 0.441 272 E N 1.345 121.633 120.200 0.146 0.000 2.212 272 E HA 0.648 5.023 4.350 0.042 0.000 0.268 272 E C -0.229 176.460 176.600 0.149 0.000 0.902 272 E CA -1.142 55.373 56.400 0.193 0.000 0.779 272 E CB 2.286 32.192 29.700 0.344 0.000 1.172 272 E HN 0.725 nan 8.360 nan 0.000 0.409 273 V N -1.324 118.665 119.914 0.126 0.000 3.155 273 V HA 0.668 4.813 4.120 0.042 0.000 0.313 273 V C 0.907 177.101 176.094 0.166 0.000 1.162 273 V CA -0.368 61.997 62.300 0.108 0.000 1.048 273 V CB 1.214 33.064 31.823 0.045 0.000 1.092 273 V HN 0.782 nan 8.190 nan 0.000 0.447 274 A N 0.614 123.510 122.820 0.127 0.000 1.948 274 A HA -0.099 4.246 4.320 0.042 0.000 0.220 274 A C 1.873 179.555 177.584 0.162 0.000 1.177 274 A CA 2.795 54.915 52.037 0.140 0.000 0.636 274 A CB -1.042 18.010 19.000 0.086 0.000 0.815 274 A HN 1.686 nan 8.150 nan 0.000 0.449 275 T N -4.834 109.779 114.554 0.098 0.000 3.092 275 T HA 0.526 4.901 4.350 0.042 0.000 0.258 275 T C 0.651 175.348 174.700 -0.004 0.000 1.031 275 T CA 0.835 62.974 62.100 0.066 0.000 0.925 275 T CB 0.295 69.176 68.868 0.022 0.000 1.036 275 T HN 1.501 nan 8.240 nan 0.000 0.544 276 G N 1.240 109.988 108.800 -0.087 0.000 2.398 276 G HA2 0.417 4.402 3.960 0.042 0.000 0.251 276 G HA3 0.417 4.402 3.960 0.042 0.000 0.251 276 G C -1.705 172.857 174.900 -0.563 0.000 1.277 276 G CA -0.465 44.381 45.100 -0.424 0.000 0.927 276 G HN 0.749 nan 8.290 nan 0.000 0.477 277 F N -1.119 118.419 119.950 -0.687 0.000 2.711 277 F HA 0.832 5.383 4.527 0.039 0.000 0.313 277 F C -1.993 173.655 175.800 -0.254 0.000 1.141 277 F CA -1.237 56.466 58.000 -0.495 0.000 0.941 277 F CB 1.639 40.232 39.000 -0.678 0.000 1.349 277 F HN 0.430 nan 8.300 nan 0.000 0.464 278 D N 1.696 122.112 120.400 0.026 0.000 2.649 278 D HA 0.553 5.218 4.640 0.042 0.000 0.249 278 D C -1.567 174.898 176.300 0.276 0.000 1.112 278 D CA -0.187 53.832 54.000 0.032 0.000 0.850 278 D CB 2.619 43.430 40.800 0.017 0.000 1.399 278 D HN 0.851 nan 8.370 nan 0.000 0.503 279 L N 2.119 123.544 121.223 0.336 0.000 2.342 279 L HA 0.498 4.863 4.340 0.042 0.000 0.276 279 L C -1.225 175.902 176.870 0.428 0.000 0.997 279 L CA -0.553 54.528 54.840 0.402 0.000 0.838 279 L CB 0.578 42.872 42.059 0.391 0.000 1.224 279 L HN 0.208 nan 8.230 nan 0.000 0.416 280 K N 5.408 126.013 120.400 0.342 0.000 2.358 280 K HA 0.422 4.767 4.320 0.042 0.000 0.260 280 K C -1.079 175.704 176.600 0.305 0.000 0.956 280 K CA -0.949 55.502 56.287 0.273 0.000 0.834 280 K CB 2.241 34.822 32.500 0.135 0.000 1.102 280 K HN 0.332 nan 8.250 nan 0.000 0.431 281 L N 2.645 124.068 121.223 0.333 0.000 2.485 281 L HA 0.041 4.406 4.340 0.042 0.000 0.275 281 L C 1.115 178.096 176.870 0.186 0.000 1.207 281 L CA 0.686 55.706 54.840 0.301 0.000 0.855 281 L CB 0.429 42.678 42.059 0.318 0.000 1.114 281 L HN 0.809 nan 8.230 nan 0.000 0.485 282 T N -1.530 113.123 114.554 0.165 0.000 2.867 282 T HA 0.245 4.620 4.350 0.042 0.000 0.286 282 T C 0.798 175.551 174.700 0.088 0.000 1.022 282 T CA -0.618 61.541 62.100 0.098 0.000 0.933 282 T CB 0.542 69.454 68.868 0.073 0.000 1.280 282 T HN 0.505 nan 8.240 nan 0.000 0.566 283 D N 0.275 120.710 120.400 0.059 0.000 2.178 283 D HA 0.009 4.674 4.640 0.042 0.000 0.201 283 D C 2.284 178.619 176.300 0.058 0.000 0.980 283 D CA 1.501 55.532 54.000 0.052 0.000 0.842 283 D CB -0.735 40.085 40.800 0.033 0.000 0.948 283 D HN 0.682 nan 8.370 nan 0.000 0.472 284 A N 0.676 123.531 122.820 0.058 0.000 1.898 284 A HA 0.021 4.366 4.320 0.042 0.000 0.216 284 A C 2.360 179.994 177.584 0.084 0.000 1.181 284 A CA 1.937 54.010 52.037 0.059 0.000 0.620 284 A CB -0.961 18.069 19.000 0.050 0.000 0.819 284 A HN 0.298 nan 8.150 nan 0.000 0.442 285 G N -0.198 108.671 108.800 0.116 0.000 2.404 285 G HA2 -0.122 3.863 3.960 0.042 0.000 0.215 285 G HA3 -0.122 3.863 3.960 0.042 0.000 0.215 285 G C 1.531 176.519 174.900 0.146 0.000 1.174 285 G CA 0.926 46.119 45.100 0.155 0.000 0.780 285 G HN 0.410 nan 8.290 nan 0.000 0.537 286 L N 0.841 122.147 121.223 0.138 0.000 2.127 286 L HA -0.089 4.276 4.340 0.042 0.000 0.211 286 L C 3.344 180.265 176.870 0.085 0.000 1.089 286 L CA 0.856 55.773 54.840 0.129 0.000 0.757 286 L CB -0.299 41.829 42.059 0.115 0.000 0.899 286 L HN 0.313 nan 8.230 nan 0.000 0.434 287 A N -0.025 122.835 122.820 0.068 0.000 2.019 287 A HA -0.193 4.152 4.320 0.042 0.000 0.219 287 A C 2.244 179.852 177.584 0.041 0.000 1.164 287 A CA 1.425 53.488 52.037 0.044 0.000 0.644 287 A CB -0.270 18.753 19.000 0.039 0.000 0.805 287 A HN 0.354 nan 8.150 nan 0.000 0.449 288 K N -0.421 120.015 120.400 0.059 0.000 2.432 288 K HA 0.019 4.364 4.320 0.042 0.000 0.196 288 K C 1.375 178.004 176.600 0.049 0.000 1.038 288 K CA 1.228 57.546 56.287 0.052 0.000 0.986 288 K CB 0.090 32.628 32.500 0.063 0.000 0.782 288 K HN 0.559 nan 8.250 nan 0.000 0.485 289 V N -2.742 117.207 119.914 0.059 0.000 3.604 289 V HA 0.202 4.347 4.120 0.042 0.000 0.277 289 V C 0.074 176.154 176.094 -0.024 0.000 1.399 289 V CA -0.496 61.832 62.300 0.047 0.000 1.034 289 V CB -0.027 31.870 31.823 0.124 0.000 0.824 289 V HN 0.016 nan 8.190 nan 0.000 0.439 290 N N 1.422 120.105 118.700 -0.029 0.000 2.492 290 N HA 0.456 5.221 4.740 0.042 0.000 0.289 290 N C 0.539 176.017 175.510 -0.053 0.000 1.133 290 N CA 0.946 53.948 53.050 -0.081 0.000 0.961 290 N CB 1.069 39.524 38.487 -0.054 0.000 1.186 290 N HN 0.569 nan 8.380 nan 0.000 0.493 291 D N -0.312 120.048 120.400 -0.067 0.000 2.708 291 D HA -0.164 4.501 4.640 0.042 0.000 0.236 291 D C -0.365 175.918 176.300 -0.029 0.000 1.146 291 D CA 0.826 54.803 54.000 -0.040 0.000 0.662 291 D CB -1.659 39.127 40.800 -0.023 0.000 1.059 291 D HN 0.309 nan 8.370 nan 0.000 0.428 292 Q N -1.572 118.207 119.800 -0.035 0.000 2.274 292 Q HA 0.637 5.002 4.340 0.042 0.000 0.260 292 Q C 1.636 177.625 176.000 -0.019 0.000 0.974 292 Q CA 0.210 56.000 55.803 -0.022 0.000 0.876 292 Q CB 1.241 29.968 28.738 -0.019 0.000 1.297 292 Q HN 0.872 nan 8.270 nan 0.000 0.446 293 N N 0.642 119.336 118.700 -0.011 0.000 2.512 293 N HA 0.194 4.959 4.740 0.042 0.000 0.183 293 N C 0.408 175.913 175.510 -0.008 0.000 1.073 293 N CA 1.162 54.207 53.050 -0.009 0.000 0.911 293 N CB 0.328 38.812 38.487 -0.005 0.000 0.964 293 N HN 0.651 nan 8.380 nan 0.000 0.447 294 A N -0.991 121.824 122.820 -0.008 0.000 2.569 294 A HA 0.611 4.956 4.320 0.042 0.000 0.290 294 A C -0.729 176.850 177.584 -0.007 0.000 1.136 294 A CA -0.566 51.468 52.037 -0.006 0.000 0.710 294 A CB 0.703 19.701 19.000 -0.003 0.000 1.303 294 A HN 0.326 nan 8.150 nan 0.000 0.413 295 E N 1.064 121.261 120.200 -0.004 0.000 2.417 295 E HA 0.128 4.503 4.350 0.042 0.000 0.261 295 E C -0.533 176.066 176.600 -0.001 0.000 1.000 295 E CA 0.029 56.428 56.400 -0.002 0.000 0.919 295 E CB 0.396 30.096 29.700 0.001 0.000 0.955 295 E HN 0.302 nan 8.360 nan 0.000 0.455 296 K N 2.968 123.370 120.400 0.003 0.000 2.156 296 K HA 0.269 4.614 4.320 0.042 0.000 0.271 296 K C -0.562 176.043 176.600 0.008 0.000 0.995 296 K CA -0.477 55.815 56.287 0.008 0.000 0.890 296 K CB 1.768 34.280 32.500 0.020 0.000 1.073 296 K HN 0.370 nan 8.250 nan 0.000 0.454 297 T N 1.707 116.260 114.554 -0.001 0.000 2.749 297 T HA 0.320 4.695 4.350 0.042 0.000 0.287 297 T C -0.143 174.543 174.700 -0.024 0.000 0.970 297 T CA -0.602 61.490 62.100 -0.013 0.000 0.980 297 T CB 0.983 69.840 68.868 -0.019 0.000 0.924 297 T HN 0.127 nan 8.240 nan 0.000 0.456 298 V N 4.445 124.338 119.914 -0.035 0.000 2.384 298 V HA 0.473 4.618 4.120 0.042 0.000 0.287 298 V C 0.150 176.149 176.094 -0.159 0.000 1.020 298 V CA -0.792 61.452 62.300 -0.093 0.000 0.850 298 V CB 1.491 33.275 31.823 -0.065 0.000 0.987 298 V HN 0.699 nan 8.190 nan 0.000 0.436 299 K N 5.196 125.492 120.400 -0.174 0.000 2.323 299 K HA 0.703 5.048 4.320 0.042 0.000 0.259 299 K C -1.358 175.112 176.600 -0.217 0.000 0.947 299 K CA -0.597 55.591 56.287 -0.164 0.000 0.819 299 K CB 1.406 33.846 32.500 -0.099 0.000 1.109 299 K HN 0.629 nan 8.250 nan 0.000 0.429 300 I N 3.689 124.134 120.570 -0.209 0.000 2.418 300 I HA 0.232 4.427 4.170 0.042 0.000 0.287 300 I C 0.043 176.171 176.117 0.020 0.000 1.008 300 I CA -0.697 60.508 61.300 -0.158 0.000 1.104 300 I CB 1.997 39.852 38.000 -0.242 0.000 1.264 300 I HN 0.650 nan 8.210 nan 0.000 0.438 301 T N 2.424 117.001 114.554 0.038 0.000 2.930 301 T HA 0.865 5.240 4.350 0.042 0.000 0.290 301 T C -0.726 174.089 174.700 0.191 0.000 1.052 301 T CA -0.569 61.551 62.100 0.033 0.000 1.017 301 T CB 2.225 71.072 68.868 -0.035 0.000 1.137 301 T HN 0.654 nan 8.240 nan 0.000 0.511 302 Y N -2.060 118.275 120.300 0.057 0.000 3.035 302 Y HA 0.666 5.244 4.550 0.047 0.000 0.388 302 Y C -1.104 174.879 175.900 0.139 0.000 1.268 302 Y CA -0.927 57.212 58.100 0.064 0.000 1.128 302 Y CB 0.157 38.676 38.460 0.098 0.000 1.820 302 Y HN 1.159 nan 8.280 nan 0.000 0.432 303 S N 0.915 116.789 115.700 0.290 0.000 2.607 303 S HA 1.008 5.503 4.470 0.042 0.000 0.273 303 S C -1.243 173.521 174.600 0.272 0.000 1.148 303 S CA -0.310 57.984 58.200 0.156 0.000 0.833 303 S CB 1.911 65.097 63.200 -0.023 0.000 1.130 303 S HN 1.891 nan 8.310 nan 0.000 0.470 304 A N 0.509 123.451 122.820 0.204 0.000 2.527 304 A HA 0.888 5.233 4.320 0.042 0.000 0.293 304 A C -0.637 176.970 177.584 0.037 0.000 1.117 304 A CA -0.861 51.298 52.037 0.204 0.000 0.723 304 A CB 1.570 20.814 19.000 0.405 0.000 1.313 304 A HN 0.836 nan 8.150 nan 0.000 0.411 305 T N 1.613 116.181 114.554 0.023 0.000 2.786 305 T HA 0.420 4.796 4.350 0.042 0.000 0.283 305 T C -0.434 174.250 174.700 -0.027 0.000 0.992 305 T CA -0.252 61.827 62.100 -0.036 0.000 0.954 305 T CB 0.805 69.645 68.868 -0.047 0.000 0.934 305 T HN 0.611 nan 8.240 nan 0.000 0.440 306 L N 5.854 127.037 121.223 -0.067 0.000 2.562 306 L HA 0.258 4.623 4.340 0.042 0.000 0.271 306 L C 0.342 177.178 176.870 -0.056 0.000 1.167 306 L CA 0.060 54.867 54.840 -0.055 0.000 0.917 306 L CB -0.556 41.454 42.059 -0.082 0.000 1.187 306 L HN 0.716 nan 8.230 nan 0.000 0.482 307 N N 1.957 120.633 118.700 -0.040 0.000 2.671 307 N HA 0.269 5.034 4.740 0.042 0.000 0.303 307 N C 0.206 175.681 175.510 -0.059 0.000 1.277 307 N CA -0.206 52.813 53.050 -0.052 0.000 0.933 307 N CB 0.161 38.629 38.487 -0.033 0.000 1.190 307 N HN 0.505 nan 8.380 nan 0.000 0.600 308 D N -1.511 118.849 120.400 -0.065 0.000 2.378 308 D HA -0.052 4.613 4.640 0.042 0.000 0.227 308 D C 0.494 176.769 176.300 -0.043 0.000 1.012 308 D CA 0.923 54.884 54.000 -0.066 0.000 0.905 308 D CB -0.106 40.650 40.800 -0.073 0.000 0.895 308 D HN 0.587 nan 8.370 nan 0.000 0.532 309 K N 0.010 120.390 120.400 -0.032 0.000 2.356 309 K HA 0.293 4.639 4.320 0.042 0.000 0.195 309 K C 0.830 177.415 176.600 -0.024 0.000 1.037 309 K CA 0.270 56.544 56.287 -0.022 0.000 1.014 309 K CB 0.401 32.894 32.500 -0.012 0.000 0.815 309 K HN 0.149 nan 8.250 nan 0.000 0.507 310 A N 1.825 124.628 122.820 -0.028 0.000 2.540 310 A HA 0.112 4.458 4.320 0.042 0.000 0.239 310 A C -0.066 177.490 177.584 -0.046 0.000 1.061 310 A CA 0.158 52.176 52.037 -0.031 0.000 0.758 310 A CB 0.009 18.991 19.000 -0.030 0.000 0.991 310 A HN 0.087 nan 8.150 nan 0.000 0.502 311 I N 3.201 123.740 120.570 -0.051 0.000 2.359 311 I HA 0.173 4.368 4.170 0.042 0.000 0.294 311 I C 0.448 176.497 176.117 -0.113 0.000 0.987 311 I CA -0.610 60.643 61.300 -0.077 0.000 1.225 311 I CB 1.175 39.143 38.000 -0.054 0.000 1.366 311 I HN 0.353 nan 8.210 nan 0.000 0.466 312 V N 7.044 126.826 119.914 -0.219 0.000 2.681 312 V HA -0.094 4.051 4.120 0.042 0.000 0.306 312 V C 1.255 177.250 176.094 -0.165 0.000 1.077 312 V CA 0.639 62.768 62.300 -0.286 0.000 1.224 312 V CB -0.476 30.906 31.823 -0.736 0.000 0.879 312 V HN 0.948 nan 8.190 nan 0.000 0.494 313 E N 1.031 121.226 120.200 -0.007 0.000 3.799 313 E HA -0.201 4.174 4.350 0.042 0.000 0.320 313 E C -0.147 176.478 176.600 0.043 0.000 0.760 313 E CA 0.635 57.081 56.400 0.077 0.000 1.153 313 E CB -0.673 29.061 29.700 0.057 0.000 1.589 313 E HN 0.517 nan 8.360 nan 0.000 0.448 314 V N 1.665 121.582 119.914 0.005 0.000 2.347 314 V HA 0.272 4.417 4.120 0.042 0.000 0.280 314 V C -2.020 174.078 176.094 0.007 0.000 1.021 314 V CA -1.501 60.799 62.300 -0.000 0.000 0.847 314 V CB 1.257 33.067 31.823 -0.023 0.000 0.990 314 V HN -0.041 nan 8.190 nan 0.000 0.444 315 P HA 0.213 nan 4.420 nan 0.000 0.269 315 P C -0.427 176.885 177.300 0.021 0.000 1.209 315 P CA -0.107 63.014 63.100 0.035 0.000 0.776 315 P CB 0.700 32.426 31.700 0.043 0.000 0.876 316 E N 0.499 120.726 120.200 0.044 0.000 2.235 316 E HA 0.625 5.000 4.350 0.042 0.000 0.265 316 E C -0.555 176.091 176.600 0.077 0.000 0.940 316 E CA -0.484 55.943 56.400 0.044 0.000 0.819 316 E CB 2.217 31.947 29.700 0.049 0.000 1.206 316 E HN 0.295 nan 8.360 nan 0.000 0.409 317 S N 0.910 116.643 115.700 0.055 0.000 2.596 317 S HA 0.417 4.912 4.470 0.042 0.000 0.270 317 S C -1.328 173.275 174.600 0.004 0.000 1.155 317 S CA -0.857 57.372 58.200 0.048 0.000 0.827 317 S CB 1.010 64.214 63.200 0.006 0.000 1.130 317 S HN 0.609 nan 8.310 nan 0.000 0.467 318 N N 1.258 119.922 118.700 -0.061 0.000 2.525 318 N HA 0.541 5.306 4.740 0.042 0.000 0.288 318 N C -1.840 173.591 175.510 -0.132 0.000 1.242 318 N CA -0.459 52.512 53.050 -0.132 0.000 0.905 318 N CB 1.778 40.083 38.487 -0.304 0.000 1.258 318 N HN 0.556 nan 8.380 nan 0.000 0.551 319 D N 0.379 120.694 120.400 -0.143 0.000 2.478 319 D HA 0.235 4.900 4.640 0.042 0.000 0.240 319 D C -1.658 174.558 176.300 -0.139 0.000 1.364 319 D CA -0.395 53.528 54.000 -0.129 0.000 0.987 319 D CB 1.658 42.382 40.800 -0.127 0.000 1.328 319 D HN 0.315 nan 8.370 nan 0.000 0.584 320 V N 3.081 122.937 119.914 -0.097 0.000 2.612 320 V HA 0.818 4.964 4.120 0.042 0.000 0.301 320 V C -0.624 175.462 176.094 -0.014 0.000 1.046 320 V CA 0.197 62.459 62.300 -0.063 0.000 0.946 320 V CB 1.871 33.703 31.823 0.014 0.000 1.003 320 V HN 0.657 nan 8.190 nan 0.000 0.459 321 T N 6.282 120.842 114.554 0.009 0.000 2.933 321 T HA 0.448 4.823 4.350 0.042 0.000 0.305 321 T C -1.431 173.321 174.700 0.085 0.000 1.092 321 T CA -0.121 62.003 62.100 0.039 0.000 1.008 321 T CB 1.366 70.235 68.868 0.001 0.000 1.102 321 T HN 0.542 nan 8.240 nan 0.000 0.469 322 F N 4.025 123.905 119.950 -0.118 0.000 2.347 322 F HA 0.464 5.017 4.527 0.043 0.000 0.366 322 F C -0.319 175.373 175.800 -0.178 0.000 1.107 322 F CA -1.213 56.610 58.000 -0.295 0.000 1.058 322 F CB 0.529 39.305 39.000 -0.375 0.000 1.236 322 F HN 0.406 nan 8.300 nan 0.000 0.456 323 N N 7.105 125.435 118.700 -0.617 0.000 2.419 323 N HA 0.321 5.086 4.740 0.042 0.000 0.277 323 N C -1.322 173.720 175.510 -0.781 0.000 1.006 323 N CA -0.183 52.546 53.050 -0.535 0.000 0.923 323 N CB 2.097 40.385 38.487 -0.331 0.000 1.140 323 N HN 0.663 nan 8.380 nan 0.000 0.488 324 Y N -0.682 119.083 120.300 -0.892 0.000 2.744 324 Y HA 0.811 5.386 4.550 0.042 0.000 0.330 324 Y C -0.295 175.231 175.900 -0.622 0.000 1.263 324 Y CA -1.037 56.514 58.100 -0.916 0.000 1.065 324 Y CB 1.095 38.756 38.460 -1.333 0.000 1.306 324 Y HN 0.657 nan 8.280 nan 0.000 0.459 325 G N 0.549 108.919 108.800 -0.716 0.000 2.336 325 G HA2 0.082 4.068 3.960 0.042 0.000 0.300 325 G HA3 0.082 4.068 3.960 0.042 0.000 0.300 325 G C -1.180 173.630 174.900 -0.149 0.000 1.375 325 G CA -0.670 44.102 45.100 -0.548 0.000 0.885 325 G HN 0.657 nan 8.290 nan 0.000 0.599 326 N N 0.109 118.779 118.700 -0.049 0.000 2.463 326 N HA 0.018 4.783 4.740 0.042 0.000 0.181 326 N C 0.347 175.844 175.510 -0.021 0.000 1.078 326 N CA 0.518 53.594 53.050 0.042 0.000 0.902 326 N CB 0.030 38.550 38.487 0.054 0.000 0.970 326 N HN 0.445 nan 8.380 nan 0.000 0.451 327 N N 0.936 119.586 118.700 -0.083 0.000 2.459 327 N HA 0.363 5.128 4.740 0.042 0.000 0.288 327 N C -2.685 172.739 175.510 -0.143 0.000 1.186 327 N CA -1.522 51.474 53.050 -0.090 0.000 0.917 327 N CB 0.717 39.152 38.487 -0.086 0.000 1.219 327 N HN -0.123 nan 8.380 nan 0.000 0.525 328 P HA 0.084 nan 4.420 nan 0.000 0.267 328 P C -0.800 176.269 177.300 -0.386 0.000 1.205 328 P CA 0.321 63.266 63.100 -0.258 0.000 0.765 328 P CB 0.387 31.945 31.700 -0.236 0.000 0.828 329 D N 0.676 120.788 120.400 -0.479 0.000 2.256 329 D HA 0.203 4.868 4.640 0.042 0.000 0.246 329 D C 0.415 176.305 176.300 -0.684 0.000 1.042 329 D CA -0.389 53.320 54.000 -0.486 0.000 0.841 329 D CB 0.758 41.324 40.800 -0.391 0.000 1.223 329 D HN 0.413 nan 8.370 nan 0.000 0.470 330 H N 1.997 120.772 119.070 -0.491 0.000 2.594 330 H HA 0.264 4.845 4.556 0.042 0.000 0.279 330 H C 0.834 175.895 175.328 -0.445 0.000 1.042 330 H CA -0.257 55.360 56.048 -0.719 0.000 1.177 330 H CB 0.733 29.444 29.762 -1.751 0.000 1.524 330 H HN 0.334 nan 8.280 nan 0.000 0.537 331 G N 1.648 110.330 108.800 -0.196 0.000 2.539 331 G HA2 0.255 4.240 3.960 0.042 0.000 0.258 331 G HA3 0.255 4.240 3.960 0.042 0.000 0.258 331 G C 0.167 175.032 174.900 -0.058 0.000 1.202 331 G CA -0.315 44.735 45.100 -0.083 0.000 0.851 331 G HN 0.422 nan 8.290 nan 0.000 0.556 332 N N -1.490 117.247 118.700 0.061 0.000 3.344 332 N HA 0.453 5.218 4.740 0.042 0.000 0.296 332 N C -0.794 174.813 175.510 0.162 0.000 1.571 332 N CA -0.770 52.322 53.050 0.071 0.000 0.844 332 N CB 1.030 39.549 38.487 0.054 0.000 1.718 332 N HN 0.420 nan 8.380 nan 0.000 0.589 333 T N 0.175 114.745 114.554 0.028 0.000 2.909 333 T HA 0.507 4.882 4.350 0.042 0.000 0.289 333 T C -2.570 171.960 174.700 -0.284 0.000 1.005 333 T CA -1.493 60.546 62.100 -0.102 0.000 1.084 333 T CB 0.327 69.108 68.868 -0.145 0.000 0.975 333 T HN 0.334 nan 8.240 nan 0.000 0.509 334 P HA 0.208 nan 4.420 nan 0.000 0.266 334 P C -1.111 175.978 177.300 -0.350 0.000 1.195 334 P CA -0.180 62.351 63.100 -0.949 0.000 0.768 334 P CB 0.344 31.593 31.700 -0.752 0.000 0.838 335 K N 4.788 125.079 120.400 -0.182 0.000 2.281 335 K HA 0.347 4.692 4.320 0.042 0.000 0.272 335 K C -2.184 174.394 176.600 -0.036 0.000 1.048 335 K CA -2.073 54.173 56.287 -0.068 0.000 0.898 335 K CB 0.060 32.562 32.500 0.003 0.000 1.128 335 K HN 0.341 nan 8.250 nan 0.000 0.460 336 P HA 0.024 nan 4.420 nan 0.000 0.267 336 P C -0.730 176.577 177.300 0.011 0.000 1.200 336 P CA -0.165 62.918 63.100 -0.028 0.000 0.772 336 P CB 0.720 32.390 31.700 -0.049 0.000 0.855 337 N N 0.928 119.653 118.700 0.042 0.000 2.494 337 N HA 0.260 5.025 4.740 0.042 0.000 0.270 337 N C -1.178 174.396 175.510 0.106 0.000 1.285 337 N CA -0.705 52.385 53.050 0.066 0.000 0.812 337 N CB 1.879 40.416 38.487 0.084 0.000 1.557 337 N HN 0.138 nan 8.380 nan 0.000 0.487 338 K N 1.255 121.712 120.400 0.095 0.000 2.087 338 K HA 0.493 4.838 4.320 0.042 0.000 0.255 338 K C -2.223 174.454 176.600 0.128 0.000 0.988 338 K CA -1.507 54.860 56.287 0.133 0.000 0.915 338 K CB 0.726 33.274 32.500 0.081 0.000 1.043 338 K HN 0.411 nan 8.250 nan 0.000 0.457 339 P HA -0.032 nan 4.420 nan 0.000 0.274 339 P C -0.922 176.408 177.300 0.050 0.000 1.260 339 P CA -0.401 62.733 63.100 0.058 0.000 0.793 339 P CB 0.335 32.050 31.700 0.024 0.000 1.048 340 N N -1.099 117.619 118.700 0.030 0.000 2.364 340 N HA 0.148 4.913 4.740 0.042 0.000 0.264 340 N C 1.423 176.948 175.510 0.025 0.000 1.263 340 N CA 0.132 53.198 53.050 0.026 0.000 0.959 340 N CB -1.252 37.246 38.487 0.018 0.000 1.204 340 N HN 0.398 nan 8.380 nan 0.000 0.550 341 E N -0.485 119.729 120.200 0.022 0.000 2.171 341 E HA -0.272 4.103 4.350 0.042 0.000 0.197 341 E C 1.193 177.804 176.600 0.019 0.000 0.997 341 E CA 2.058 58.471 56.400 0.021 0.000 0.810 341 E CB -1.353 28.357 29.700 0.018 0.000 0.738 341 E HN 0.803 nan 8.360 nan 0.000 0.467 342 N N -1.347 117.361 118.700 0.014 0.000 2.398 342 N HA 0.340 5.105 4.740 0.042 0.000 0.188 342 N C 1.188 176.701 175.510 0.006 0.000 1.122 342 N CA 0.405 53.461 53.050 0.009 0.000 0.866 342 N CB 0.832 39.322 38.487 0.006 0.000 0.970 342 N HN 0.564 nan 8.380 nan 0.000 0.462 343 G N 0.642 109.447 108.800 0.007 0.000 2.132 343 G HA2 -0.205 3.780 3.960 0.042 0.000 0.234 343 G HA3 -0.205 3.780 3.960 0.042 0.000 0.234 343 G C -0.939 173.943 174.900 -0.030 0.000 0.989 343 G CA -0.347 44.751 45.100 -0.004 0.000 0.676 343 G HN 0.260 nan 8.290 nan 0.000 0.522 344 D N -0.136 120.254 120.400 -0.017 0.000 2.177 344 D HA 0.598 5.264 4.640 0.042 0.000 0.247 344 D C -0.208 176.084 176.300 -0.013 0.000 1.063 344 D CA -0.226 53.762 54.000 -0.020 0.000 0.867 344 D CB 2.280 43.075 40.800 -0.008 0.000 1.168 344 D HN 0.197 nan 8.370 nan 0.000 0.445 345 L N 1.522 122.741 121.223 -0.008 0.000 2.406 345 L HA 0.337 4.702 4.340 0.042 0.000 0.272 345 L C -0.834 176.099 176.870 0.105 0.000 0.980 345 L CA -0.167 54.701 54.840 0.047 0.000 0.831 345 L CB 2.031 44.090 42.059 0.001 0.000 1.253 345 L HN 0.185 nan 8.230 nan 0.000 0.406 346 T N 5.588 120.178 114.554 0.060 0.000 2.794 346 T HA 0.547 4.922 4.350 0.042 0.000 0.280 346 T C -0.815 173.796 174.700 -0.149 0.000 0.987 346 T CA -0.247 61.831 62.100 -0.037 0.000 0.993 346 T CB 1.223 70.061 68.868 -0.050 0.000 0.939 346 T HN 0.480 nan 8.240 nan 0.000 0.449 347 L N 3.819 124.797 121.223 -0.409 0.000 2.295 347 L HA 0.620 4.985 4.340 0.042 0.000 0.285 347 L C -0.301 176.319 176.870 -0.417 0.000 1.035 347 L CA 0.220 54.665 54.840 -0.658 0.000 0.806 347 L CB 1.274 42.498 42.059 -1.391 0.000 1.214 347 L HN 0.589 nan 8.230 nan 0.000 0.426 348 T N 4.948 119.309 114.554 -0.321 0.000 2.812 348 T HA 0.421 4.796 4.350 0.042 0.000 0.282 348 T C -0.827 173.735 174.700 -0.231 0.000 0.990 348 T CA -0.627 61.341 62.100 -0.221 0.000 0.960 348 T CB 1.251 70.035 68.868 -0.141 0.000 0.948 348 T HN 0.544 nan 8.240 nan 0.000 0.438 349 K N 2.339 122.623 120.400 -0.193 0.000 2.270 349 K HA 0.688 5.033 4.320 0.042 0.000 0.255 349 K C -0.407 176.085 176.600 -0.180 0.000 0.936 349 K CA -0.589 55.565 56.287 -0.221 0.000 0.809 349 K CB 1.201 33.590 32.500 -0.185 0.000 1.131 349 K HN 0.764 nan 8.250 nan 0.000 0.427 350 T N -0.506 113.870 114.554 -0.296 0.000 2.916 350 T HA 0.615 4.990 4.350 0.042 0.000 0.292 350 T C -1.222 173.227 174.700 -0.419 0.000 1.055 350 T CA -0.814 61.158 62.100 -0.214 0.000 1.009 350 T CB 0.752 69.513 68.868 -0.177 0.000 1.118 350 T HN 0.548 nan 8.240 nan 0.000 0.497 351 W N 1.185 122.375 121.300 -0.183 0.000 2.739 351 W HA 0.640 5.326 4.660 0.043 0.000 0.331 351 W C -0.726 175.666 176.519 -0.212 0.000 1.049 351 W CA -0.736 56.503 57.345 -0.177 0.000 1.234 351 W CB 2.136 31.513 29.460 -0.137 0.000 1.404 351 W HN 0.786 nan 8.180 nan 0.000 0.477 352 V N -0.263 119.607 119.914 -0.074 0.000 3.007 352 V HA 0.690 4.835 4.120 0.042 0.000 0.311 352 V C -0.386 175.657 176.094 -0.086 0.000 1.120 352 V CA -1.103 61.063 62.300 -0.223 0.000 0.980 352 V CB 1.610 33.031 31.823 -0.671 0.000 1.033 352 V HN 0.581 nan 8.190 nan 0.000 0.429 353 D N 2.603 122.971 120.400 -0.054 0.000 2.447 353 D HA 0.523 5.188 4.640 0.042 0.000 0.265 353 D C 1.339 177.686 176.300 0.079 0.000 1.250 353 D CA 0.116 54.129 54.000 0.022 0.000 1.046 353 D CB 0.866 41.677 40.800 0.017 0.000 1.095 353 D HN 0.901 nan 8.370 nan 0.000 0.555 354 A N -0.830 122.062 122.820 0.121 0.000 2.076 354 A HA -0.143 4.202 4.320 0.042 0.000 0.220 354 A C 1.969 179.705 177.584 0.253 0.000 1.160 354 A CA 1.961 54.129 52.037 0.218 0.000 0.653 354 A CB -1.151 17.927 19.000 0.131 0.000 0.801 354 A HN 0.640 nan 8.150 nan 0.000 0.455 355 T N -1.857 112.789 114.554 0.154 0.000 3.035 355 T HA 0.354 4.729 4.350 0.042 0.000 0.259 355 T C 1.526 176.319 174.700 0.155 0.000 1.078 355 T CA 1.263 63.446 62.100 0.137 0.000 1.132 355 T CB 0.167 69.075 68.868 0.066 0.000 0.900 355 T HN 1.375 nan 8.240 nan 0.000 0.480 356 G N 1.082 109.899 108.800 0.027 0.000 2.192 356 G HA2 0.005 3.990 3.960 0.042 0.000 0.193 356 G HA3 0.005 3.990 3.960 0.042 0.000 0.193 356 G C 0.224 174.987 174.900 -0.229 0.000 0.999 356 G CA -0.262 44.700 45.100 -0.230 0.000 0.659 356 G HN 0.828 nan 8.290 nan 0.000 0.503 357 A N 1.185 123.933 122.820 -0.120 0.000 2.401 357 A HA 0.698 5.043 4.320 0.042 0.000 0.259 357 A C -1.838 175.683 177.584 -0.105 0.000 1.103 357 A CA -0.901 51.083 52.037 -0.089 0.000 0.789 357 A CB 0.281 19.258 19.000 -0.039 0.000 1.035 357 A HN 0.132 nan 8.150 nan 0.000 0.491 358 P HA 0.340 nan 4.420 nan 0.000 0.268 358 P C -0.467 176.820 177.300 -0.022 0.000 1.205 358 P CA 0.308 63.371 63.100 -0.062 0.000 0.771 358 P CB 0.445 32.113 31.700 -0.053 0.000 0.858 359 I N -0.698 119.883 120.570 0.017 0.000 2.994 359 I HA 0.642 4.837 4.170 0.042 0.000 0.306 359 I C -2.680 173.419 176.117 -0.029 0.000 1.195 359 I CA -3.183 58.121 61.300 0.006 0.000 1.001 359 I CB 2.196 40.218 38.000 0.036 0.000 1.244 359 I HN 0.098 nan 8.210 nan 0.000 0.437 360 P HA 0.075 nan 4.420 nan 0.000 0.270 360 P C -0.230 176.776 177.300 -0.489 0.000 1.227 360 P CA -0.160 62.813 63.100 -0.213 0.000 0.788 360 P CB 0.370 31.962 31.700 -0.179 0.000 0.926 361 A N 1.300 123.670 122.820 -0.749 0.000 2.545 361 A HA 0.287 4.632 4.320 0.042 0.000 0.253 361 A C 1.699 178.507 177.584 -1.294 0.000 1.074 361 A CA 0.479 51.553 52.037 -1.605 0.000 0.760 361 A CB -0.877 17.544 19.000 -0.965 0.000 1.005 361 A HN 0.686 nan 8.150 nan 0.000 0.506 362 G N 1.318 109.016 108.800 -1.837 0.000 2.572 362 G HA2 0.453 4.438 3.960 0.042 0.000 0.216 362 G HA3 0.453 4.438 3.960 0.042 0.000 0.216 362 G C 0.531 175.099 174.900 -0.552 0.000 1.133 362 G CA 1.204 45.822 45.100 -0.804 0.000 0.791 362 G HN 1.848 nan 8.290 nan 0.000 0.538 363 A N -0.987 121.409 122.820 -0.707 0.000 2.490 363 A HA 0.554 4.899 4.320 0.042 0.000 0.292 363 A C -1.111 176.374 177.584 -0.165 0.000 1.047 363 A CA -0.769 51.104 52.037 -0.273 0.000 0.632 363 A CB 0.381 19.324 19.000 -0.095 0.000 1.323 363 A HN 0.072 nan 8.150 nan 0.000 0.448 364 E N 0.186 120.351 120.200 -0.057 0.000 2.360 364 E HA 0.439 4.815 4.350 0.042 0.000 0.269 364 E C 0.009 176.642 176.600 0.056 0.000 1.022 364 E CA 0.212 56.617 56.400 0.009 0.000 0.887 364 E CB 1.245 30.944 29.700 -0.001 0.000 0.990 364 E HN 0.852 nan 8.360 nan 0.000 0.426 365 A N 3.258 126.143 122.820 0.109 0.000 2.287 365 A HA 0.412 4.757 4.320 0.042 0.000 0.317 365 A C -0.346 177.191 177.584 -0.079 0.000 1.220 365 A CA -0.577 51.459 52.037 -0.003 0.000 0.835 365 A CB 1.166 20.224 19.000 0.097 0.000 1.180 365 A HN 0.479 nan 8.150 nan 0.000 0.500 366 T N 2.466 116.862 114.554 -0.264 0.000 2.824 366 T HA 0.671 5.046 4.350 0.042 0.000 0.280 366 T C -0.962 173.507 174.700 -0.384 0.000 0.995 366 T CA 0.182 62.192 62.100 -0.150 0.000 1.009 366 T CB 0.305 69.141 68.868 -0.054 0.000 0.955 366 T HN 0.361 nan 8.240 nan 0.000 0.452 367 F N 1.033 121.043 119.950 0.099 0.000 2.551 367 F HA 0.388 4.940 4.527 0.041 0.000 0.316 367 F C 0.220 176.121 175.800 0.168 0.000 1.089 367 F CA -1.185 56.913 58.000 0.164 0.000 0.915 367 F CB 1.608 40.762 39.000 0.256 0.000 1.186 367 F HN 0.375 nan 8.300 nan 0.000 0.456 368 D N 2.970 123.559 120.400 0.315 0.000 2.317 368 D HA 0.216 4.881 4.640 0.042 0.000 0.234 368 D C -0.648 175.753 176.300 0.168 0.000 1.112 368 D CA -0.363 53.755 54.000 0.197 0.000 0.840 368 D CB 2.179 43.048 40.800 0.116 0.000 1.078 368 D HN 0.317 nan 8.370 nan 0.000 0.486 369 L N 3.979 125.249 121.223 0.078 0.000 2.385 369 L HA 0.156 4.521 4.340 0.042 0.000 0.281 369 L C -0.983 175.851 176.870 -0.060 0.000 1.106 369 L CA 0.009 54.747 54.840 -0.169 0.000 0.856 369 L CB 0.677 42.577 42.059 -0.265 0.000 1.186 369 L HN 0.044 nan 8.230 nan 0.000 0.453 370 V N 5.377 125.259 119.914 -0.053 0.000 2.459 370 V HA 0.325 4.470 4.120 0.042 0.000 0.295 370 V C 0.172 176.278 176.094 0.020 0.000 1.029 370 V CA -0.939 61.362 62.300 0.002 0.000 0.874 370 V CB 1.575 33.392 31.823 -0.010 0.000 0.985 370 V HN 0.803 nan 8.190 nan 0.000 0.438 371 N N 3.604 122.309 118.700 0.009 0.000 2.427 371 N HA 0.083 4.848 4.740 0.042 0.000 0.269 371 N C 0.890 176.307 175.510 -0.154 0.000 1.235 371 N CA 0.553 53.510 53.050 -0.154 0.000 0.934 371 N CB 1.722 40.133 38.487 -0.127 0.000 1.121 371 N HN 0.822 nan 8.380 nan 0.000 0.480 372 A N 4.298 126.997 122.820 -0.202 0.000 2.167 372 A HA -0.086 4.259 4.320 0.042 0.000 0.214 372 A C 1.860 179.378 177.584 -0.111 0.000 1.151 372 A CA 0.717 52.675 52.037 -0.131 0.000 0.735 372 A CB -0.020 18.908 19.000 -0.121 0.000 0.802 372 A HN 0.788 nan 8.150 nan 0.000 0.467 373 Q N -0.401 119.316 119.800 -0.138 0.000 2.008 373 Q HA 0.019 4.384 4.340 0.042 0.000 0.196 373 Q C 2.174 178.144 176.000 -0.050 0.000 0.973 373 Q CA 1.550 57.300 55.803 -0.088 0.000 0.826 373 Q CB -0.519 28.155 28.738 -0.106 0.000 0.894 373 Q HN 0.572 nan 8.270 nan 0.000 0.439 374 A N 0.124 122.910 122.820 -0.058 0.000 2.195 374 A HA 0.362 4.707 4.320 0.042 0.000 0.210 374 A C 1.497 179.068 177.584 -0.020 0.000 1.165 374 A CA 0.856 52.878 52.037 -0.025 0.000 0.806 374 A CB -0.143 18.844 19.000 -0.021 0.000 0.847 374 A HN 0.508 nan 8.150 nan 0.000 0.482 375 G N -1.969 106.809 108.800 -0.037 0.000 2.160 375 G HA2 0.027 4.012 3.960 0.042 0.000 0.251 375 G HA3 0.027 4.012 3.960 0.042 0.000 0.251 375 G C 0.273 175.164 174.900 -0.014 0.000 1.008 375 G CA 1.016 46.099 45.100 -0.028 0.000 0.724 375 G HN 1.313 nan 8.290 nan 0.000 0.514 376 K N 0.250 120.643 120.400 -0.012 0.000 2.183 376 K HA 0.812 5.158 4.320 0.042 0.000 0.274 376 K C 0.551 177.159 176.600 0.013 0.000 1.009 376 K CA -0.047 56.242 56.287 0.004 0.000 0.888 376 K CB 1.661 34.166 32.500 0.007 0.000 1.078 376 K HN 1.026 nan 8.250 nan 0.000 0.459 377 V N 3.124 123.050 119.914 0.020 0.000 2.599 377 V HA -0.028 4.117 4.120 0.042 0.000 0.300 377 V C 1.396 177.512 176.094 0.036 0.000 1.034 377 V CA 0.045 62.363 62.300 0.029 0.000 1.115 377 V CB 1.212 33.054 31.823 0.032 0.000 0.934 377 V HN 0.701 nan 8.190 nan 0.000 0.485 378 V N 3.560 123.499 119.914 0.043 0.000 3.085 378 V HA 0.184 4.329 4.120 0.042 0.000 0.245 378 V C 0.395 176.507 176.094 0.031 0.000 1.114 378 V CA 0.994 63.323 62.300 0.047 0.000 1.108 378 V CB 0.393 32.262 31.823 0.078 0.000 0.798 378 V HN 0.995 nan 8.190 nan 0.000 0.471 379 Q N -1.454 118.365 119.800 0.032 0.000 2.736 379 Q HA 0.254 4.620 4.340 0.042 0.000 0.273 379 Q C -1.633 174.412 176.000 0.075 0.000 0.948 379 Q CA -0.327 55.501 55.803 0.042 0.000 0.854 379 Q CB 1.993 30.747 28.738 0.025 0.000 1.569 379 Q HN 0.198 nan 8.270 nan 0.000 0.405 380 T N 1.918 116.524 114.554 0.086 0.000 2.779 380 T HA 0.613 4.988 4.350 0.042 0.000 0.280 380 T C -0.807 173.978 174.700 0.141 0.000 0.987 380 T CA -0.391 61.780 62.100 0.119 0.000 0.966 380 T CB 1.046 69.967 68.868 0.088 0.000 0.933 380 T HN 0.462 nan 8.240 nan 0.000 0.442 381 V N 1.483 121.525 119.914 0.213 0.000 2.769 381 V HA 0.998 5.143 4.120 0.042 0.000 0.312 381 V C -0.239 175.994 176.094 0.232 0.000 1.061 381 V CA -0.910 61.512 62.300 0.203 0.000 0.931 381 V CB 1.791 33.747 31.823 0.223 0.000 1.010 381 V HN 0.934 nan 8.190 nan 0.000 0.433 382 T N 1.740 116.391 114.554 0.162 0.000 2.886 382 T HA 0.736 5.111 4.350 0.042 0.000 0.292 382 T C -0.792 173.987 174.700 0.131 0.000 1.012 382 T CA -0.641 61.553 62.100 0.157 0.000 0.982 382 T CB 1.536 70.457 68.868 0.089 0.000 1.018 382 T HN 0.765 nan 8.240 nan 0.000 0.451 383 L N 4.021 125.343 121.223 0.165 0.000 2.265 383 L HA 0.429 4.795 4.340 0.042 0.000 0.289 383 L C 1.206 178.129 176.870 0.088 0.000 1.033 383 L CA -0.876 54.037 54.840 0.121 0.000 0.814 383 L CB 1.416 43.577 42.059 0.171 0.000 1.203 383 L HN 0.989 nan 8.230 nan 0.000 0.423 384 T N -2.094 112.486 114.554 0.044 0.000 2.748 384 T HA 0.001 4.377 4.350 0.042 0.000 0.304 384 T C 1.411 176.109 174.700 -0.004 0.000 1.041 384 T CA -0.060 62.048 62.100 0.013 0.000 1.033 384 T CB 0.781 69.648 68.868 -0.002 0.000 0.995 384 T HN 0.744 nan 8.240 nan 0.000 0.536 385 T N -1.960 112.562 114.554 -0.052 0.000 3.051 385 T HA -0.088 4.287 4.350 0.042 0.000 0.269 385 T C 1.157 175.799 174.700 -0.096 0.000 1.127 385 T CA 0.929 62.960 62.100 -0.115 0.000 1.107 385 T CB -0.462 68.305 68.868 -0.168 0.000 0.898 385 T HN 0.814 nan 8.240 nan 0.000 0.517 386 D N 0.648 121.015 120.400 -0.055 0.000 2.339 386 D HA 0.198 4.863 4.640 0.042 0.000 0.217 386 D C 0.612 176.897 176.300 -0.024 0.000 1.050 386 D CA 0.072 54.045 54.000 -0.045 0.000 0.856 386 D CB -0.211 40.566 40.800 -0.038 0.000 0.922 386 D HN 0.612 nan 8.370 nan 0.000 0.518 387 K N 0.757 121.153 120.400 -0.006 0.000 2.267 387 K HA 0.498 4.843 4.320 0.042 0.000 0.246 387 K C 0.241 176.861 176.600 0.034 0.000 0.954 387 K CA -0.636 55.654 56.287 0.005 0.000 0.824 387 K CB 0.727 33.229 32.500 0.004 0.000 1.167 387 K HN 0.169 nan 8.250 nan 0.000 0.431 388 N N -1.236 117.473 118.700 0.014 0.000 2.143 388 N HA 0.057 4.823 4.740 0.042 0.000 0.222 388 N C -0.135 175.344 175.510 -0.053 0.000 1.264 388 N CA 0.668 53.729 53.050 0.019 0.000 0.897 388 N CB 0.647 39.150 38.487 0.027 0.000 1.092 388 N HN 0.669 nan 8.380 nan 0.000 0.516 389 T N -2.499 112.015 114.554 -0.067 0.000 2.903 389 T HA 0.716 5.091 4.350 0.042 0.000 0.299 389 T C -1.000 173.630 174.700 -0.117 0.000 1.093 389 T CA -0.868 61.161 62.100 -0.119 0.000 1.002 389 T CB 2.211 71.021 68.868 -0.097 0.000 1.127 389 T HN -0.006 nan 8.240 nan 0.000 0.488 390 V N 0.633 120.442 119.914 -0.175 0.000 2.932 390 V HA 0.743 4.888 4.120 0.042 0.000 0.307 390 V C -1.288 174.728 176.094 -0.130 0.000 1.147 390 V CA -0.262 61.960 62.300 -0.129 0.000 0.951 390 V CB 2.490 34.245 31.823 -0.113 0.000 1.031 390 V HN 1.227 nan 8.190 nan 0.000 0.426 391 T N 5.174 119.694 114.554 -0.057 0.000 2.807 391 T HA 0.636 5.011 4.350 0.042 0.000 0.279 391 T C -0.770 173.939 174.700 0.014 0.000 0.993 391 T CA -0.297 61.790 62.100 -0.022 0.000 0.970 391 T CB 1.534 70.389 68.868 -0.023 0.000 0.950 391 T HN 0.597 nan 8.240 nan 0.000 0.441 392 V N 5.167 125.111 119.914 0.050 0.000 2.427 392 V HA 0.472 4.617 4.120 0.042 0.000 0.286 392 V C 0.110 176.189 176.094 -0.024 0.000 1.034 392 V CA -0.945 61.369 62.300 0.024 0.000 0.893 392 V CB 1.503 33.348 31.823 0.037 0.000 0.982 392 V HN 0.794 nan 8.190 nan 0.000 0.452 393 N N 2.301 120.983 118.700 -0.030 0.000 2.471 393 N HA 0.476 5.241 4.740 0.042 0.000 0.288 393 N C 0.834 176.316 175.510 -0.046 0.000 1.220 393 N CA 0.154 53.184 53.050 -0.034 0.000 0.893 393 N CB 1.726 40.203 38.487 -0.017 0.000 1.256 393 N HN 1.016 nan 8.380 nan 0.000 0.534 394 G N 0.397 109.176 108.800 -0.035 0.000 2.295 394 G HA2 -0.232 3.753 3.960 0.042 0.000 0.287 394 G HA3 -0.232 3.753 3.960 0.042 0.000 0.287 394 G C -0.271 174.606 174.900 -0.039 0.000 1.055 394 G CA 0.344 45.429 45.100 -0.025 0.000 0.922 394 G HN 0.342 nan 8.290 nan 0.000 0.503 395 L N -0.888 120.294 121.223 -0.069 0.000 2.365 395 L HA 0.574 4.939 4.340 0.042 0.000 0.267 395 L C 0.493 177.388 176.870 0.042 0.000 1.033 395 L CA -1.167 53.625 54.840 -0.080 0.000 0.802 395 L CB 0.982 42.824 42.059 -0.361 0.000 1.267 395 L HN 0.194 nan 8.230 nan 0.000 0.457 396 D N 0.464 120.965 120.400 0.169 0.000 2.343 396 D HA 0.193 4.858 4.640 0.042 0.000 0.255 396 D C 0.759 177.162 176.300 0.171 0.000 1.187 396 D CA 0.042 54.135 54.000 0.155 0.000 0.875 396 D CB 1.647 42.535 40.800 0.146 0.000 1.136 396 D HN 0.521 nan 8.370 nan 0.000 0.469 397 K N 3.301 123.761 120.400 0.100 0.000 2.442 397 K HA -0.093 4.252 4.320 0.042 0.000 0.198 397 K C 1.069 177.716 176.600 0.079 0.000 1.044 397 K CA 1.143 57.482 56.287 0.086 0.000 0.948 397 K CB -0.531 32.002 32.500 0.054 0.000 0.762 397 K HN 0.575 nan 8.250 nan 0.000 0.472 398 N N -0.120 118.620 118.700 0.067 0.000 2.187 398 N HA 0.036 4.801 4.740 0.042 0.000 0.212 398 N C -0.511 174.996 175.510 -0.006 0.000 1.152 398 N CA 0.110 53.179 53.050 0.031 0.000 0.872 398 N CB 1.101 39.601 38.487 0.022 0.000 1.025 398 N HN 0.321 nan 8.380 nan 0.000 0.514 399 T N 0.839 115.386 114.554 -0.013 0.000 2.867 399 T HA 0.271 4.646 4.350 0.042 0.000 0.282 399 T C 0.084 174.610 174.700 -0.288 0.000 1.000 399 T CA -0.376 61.598 62.100 -0.210 0.000 1.042 399 T CB 2.020 70.654 68.868 -0.391 0.000 0.973 399 T HN -0.036 nan 8.240 nan 0.000 0.465 400 E N 1.624 121.619 120.200 -0.342 0.000 2.174 400 E HA 0.373 4.748 4.350 0.042 0.000 0.282 400 E C -1.037 175.319 176.600 -0.406 0.000 0.992 400 E CA -0.377 55.883 56.400 -0.234 0.000 0.803 400 E CB 0.884 30.513 29.700 -0.119 0.000 1.090 400 E HN 0.548 nan 8.360 nan 0.000 0.396 401 Y N 1.565 121.814 120.300 -0.085 0.000 2.621 401 Y HA 0.450 5.027 4.550 0.044 0.000 0.334 401 Y C 0.095 175.901 175.900 -0.157 0.000 1.074 401 Y CA -0.966 57.047 58.100 -0.145 0.000 1.149 401 Y CB 1.592 39.925 38.460 -0.213 0.000 1.302 401 Y HN 0.308 nan 8.280 nan 0.000 0.501 402 K N 0.231 120.605 120.400 -0.042 0.000 2.542 402 K HA 0.532 4.877 4.320 0.042 0.000 0.259 402 K C -2.091 174.422 176.600 -0.146 0.000 0.932 402 K CA -0.724 55.522 56.287 -0.068 0.000 0.820 402 K CB 1.517 33.974 32.500 -0.071 0.000 1.345 402 K HN 0.410 nan 8.250 nan 0.000 0.432 403 F N 1.715 121.712 119.950 0.077 0.000 2.390 403 F HA 0.235 4.788 4.527 0.044 0.000 0.361 403 F C -0.104 175.877 175.800 0.301 0.000 1.124 403 F CA -0.614 57.476 58.000 0.150 0.000 1.149 403 F CB 1.602 40.599 39.000 -0.005 0.000 1.160 403 F HN 0.160 nan 8.300 nan 0.000 0.501 404 V N 3.720 123.877 119.914 0.404 0.000 2.348 404 V HA 0.135 4.280 4.120 0.042 0.000 0.270 404 V C 0.216 176.539 176.094 0.381 0.000 1.037 404 V CA -0.999 61.502 62.300 0.335 0.000 0.872 404 V CB 1.010 32.915 31.823 0.136 0.000 1.002 404 V HN 0.682 nan 8.190 nan 0.000 0.464 405 E N 5.522 125.961 120.200 0.398 0.000 2.324 405 E HA 0.139 4.514 4.350 0.042 0.000 0.271 405 E C 0.033 176.563 176.600 -0.118 0.000 1.028 405 E CA -0.556 55.757 56.400 -0.144 0.000 0.890 405 E CB 0.516 30.082 29.700 -0.225 0.000 1.004 405 E HN 0.528 nan 8.360 nan 0.000 0.431 406 R N 2.950 123.327 120.500 -0.206 0.000 2.449 406 R HA 0.016 4.381 4.340 0.042 0.000 0.296 406 R C 0.221 176.455 176.300 -0.111 0.000 1.047 406 R CA -0.143 55.894 56.100 -0.104 0.000 1.018 406 R CB 0.753 31.002 30.300 -0.085 0.000 0.962 406 R HN 0.454 nan 8.270 nan 0.000 0.428 407 S N 3.288 118.961 115.700 -0.045 0.000 2.642 407 S HA -0.063 4.432 4.470 0.042 0.000 0.308 407 S C 0.243 174.832 174.600 -0.018 0.000 1.255 407 S CA 0.027 58.212 58.200 -0.024 0.000 1.057 407 S CB 0.093 63.292 63.200 -0.000 0.000 0.785 407 S HN 0.367 nan 8.310 nan 0.000 0.500 408 I N 4.026 124.604 120.570 0.013 0.000 2.355 408 I HA 0.337 4.532 4.170 0.042 0.000 0.288 408 I C 0.567 176.776 176.117 0.152 0.000 0.999 408 I CA -0.862 60.483 61.300 0.075 0.000 1.163 408 I CB 1.287 39.341 38.000 0.091 0.000 1.316 408 I HN 0.666 nan 8.210 nan 0.000 0.454 409 K N 4.653 125.124 120.400 0.119 0.000 2.405 409 K HA 0.319 4.664 4.320 0.042 0.000 0.273 409 K C 1.143 177.831 176.600 0.146 0.000 1.116 409 K CA 0.705 57.050 56.287 0.097 0.000 1.155 409 K CB -0.800 31.740 32.500 0.066 0.000 0.858 409 K HN 1.167 nan 8.250 nan 0.000 0.477 410 G N 0.825 109.657 108.800 0.053 0.000 2.194 410 G HA2 -0.182 3.803 3.960 0.042 0.000 0.236 410 G HA3 -0.182 3.803 3.960 0.042 0.000 0.236 410 G C -0.112 174.667 174.900 -0.202 0.000 0.987 410 G CA 0.335 45.388 45.100 -0.079 0.000 0.635 410 G HN 0.881 nan 8.290 nan 0.000 0.520 411 Y N 0.954 121.279 120.300 0.043 0.000 2.446 411 Y HA 0.703 5.278 4.550 0.041 0.000 0.345 411 Y C 0.403 176.305 175.900 0.002 0.000 0.984 411 Y CA -0.654 57.481 58.100 0.058 0.000 1.058 411 Y CB 2.394 40.912 38.460 0.096 0.000 1.220 411 Y HN 0.092 nan 8.280 nan 0.000 0.455 412 S N 1.542 117.347 115.700 0.175 0.000 2.472 412 S HA 0.742 5.237 4.470 0.042 0.000 0.303 412 S C -0.604 174.045 174.600 0.081 0.000 1.099 412 S CA -0.870 57.377 58.200 0.078 0.000 1.077 412 S CB 1.288 64.501 63.200 0.022 0.000 1.031 412 S HN 0.717 nan 8.310 nan 0.000 0.487 413 A N 2.305 125.108 122.820 -0.028 0.000 2.302 413 A HA 0.453 4.798 4.320 0.042 0.000 0.295 413 A C -0.356 177.102 177.584 -0.210 0.000 1.235 413 A CA -0.463 51.448 52.037 -0.209 0.000 0.876 413 A CB 0.018 18.808 19.000 -0.350 0.000 1.133 413 A HN 0.678 nan 8.150 nan 0.000 0.533 414 D N 2.928 123.249 120.400 -0.131 0.000 2.485 414 D HA 0.334 4.999 4.640 0.042 0.000 0.229 414 D C -1.089 175.170 176.300 -0.068 0.000 1.101 414 D CA -0.252 53.763 54.000 0.025 0.000 0.906 414 D CB -0.175 40.830 40.800 0.341 0.000 1.019 414 D HN 0.389 nan 8.370 nan 0.000 0.516 415 Y N 2.417 122.756 120.300 0.064 0.000 2.496 415 Y HA 0.146 4.722 4.550 0.044 0.000 0.334 415 Y C 1.301 177.223 175.900 0.037 0.000 1.080 415 Y CA -0.383 57.744 58.100 0.045 0.000 1.355 415 Y CB 0.507 38.993 38.460 0.043 0.000 1.193 415 Y HN 0.164 nan 8.280 nan 0.000 0.523 416 Q N 2.342 122.226 119.800 0.140 0.000 2.394 416 Q HA 0.036 4.401 4.340 0.042 0.000 0.248 416 Q C 0.165 176.218 176.000 0.089 0.000 0.992 416 Q CA -0.461 55.398 55.803 0.094 0.000 0.888 416 Q CB 0.804 29.572 28.738 0.051 0.000 1.257 416 Q HN 0.735 nan 8.270 nan 0.000 0.462 417 E N 1.608 121.847 120.200 0.065 0.000 2.481 417 E HA -0.061 4.314 4.350 0.042 0.000 0.263 417 E C -0.474 176.154 176.600 0.045 0.000 0.992 417 E CA -0.410 56.019 56.400 0.049 0.000 0.938 417 E CB 0.496 30.219 29.700 0.040 0.000 0.933 417 E HN 0.306 nan 8.360 nan 0.000 0.453 418 I N 4.873 125.467 120.570 0.041 0.000 2.533 418 I HA -0.055 4.140 4.170 0.042 0.000 0.284 418 I C 1.519 177.655 176.117 0.032 0.000 1.109 418 I CA 0.451 61.775 61.300 0.039 0.000 1.412 418 I CB 0.517 38.540 38.000 0.037 0.000 1.396 418 I HN 0.761 nan 8.210 nan 0.000 0.543 419 T N 0.583 115.154 114.554 0.029 0.000 2.964 419 T HA 0.133 4.508 4.350 0.042 0.000 0.249 419 T C 0.737 175.450 174.700 0.023 0.000 1.000 419 T CA 0.029 62.143 62.100 0.024 0.000 0.992 419 T CB 0.525 69.405 68.868 0.019 0.000 1.087 419 T HN 0.567 nan 8.240 nan 0.000 0.489 420 T N 0.754 115.323 114.554 0.025 0.000 2.885 420 T HA 0.642 5.017 4.350 0.042 0.000 0.322 420 T C -1.323 173.395 174.700 0.031 0.000 1.387 420 T CA -0.200 61.915 62.100 0.024 0.000 1.041 420 T CB 1.412 70.291 68.868 0.018 0.000 1.287 420 T HN 0.560 nan 8.240 nan 0.000 0.491 421 A N 1.129 123.968 122.820 0.031 0.000 2.462 421 A HA 0.551 4.896 4.320 0.042 0.000 0.243 421 A C 1.590 179.197 177.584 0.038 0.000 1.076 421 A CA 0.781 52.841 52.037 0.039 0.000 0.773 421 A CB -0.917 18.105 19.000 0.037 0.000 1.010 421 A HN 2.268 nan 8.150 nan 0.000 0.493 422 G N 0.646 109.476 108.800 0.050 0.000 2.179 422 G HA2 -0.163 3.822 3.960 0.042 0.000 0.260 422 G HA3 -0.163 3.822 3.960 0.042 0.000 0.260 422 G C -0.121 174.806 174.900 0.045 0.000 0.977 422 G CA 0.510 45.637 45.100 0.044 0.000 0.641 422 G HN 0.836 nan 8.290 nan 0.000 0.533 423 E N -0.216 120.012 120.200 0.047 0.000 2.224 423 E HA 0.696 5.071 4.350 0.042 0.000 0.265 423 E C -0.335 176.295 176.600 0.050 0.000 0.878 423 E CA -0.508 55.911 56.400 0.031 0.000 0.759 423 E CB 2.016 31.723 29.700 0.011 0.000 1.164 423 E HN 0.356 nan 8.360 nan 0.000 0.414 424 I N 1.447 122.039 120.570 0.037 0.000 2.499 424 I HA 0.514 4.709 4.170 0.042 0.000 0.288 424 I C -0.725 175.369 176.117 -0.039 0.000 1.048 424 I CA -0.881 60.453 61.300 0.057 0.000 1.062 424 I CB 2.001 40.118 38.000 0.195 0.000 1.238 424 I HN 0.454 nan 8.210 nan 0.000 0.426 425 A N 6.081 128.893 122.820 -0.013 0.000 2.331 425 A HA 0.774 5.119 4.320 0.042 0.000 0.320 425 A C -1.215 176.332 177.584 -0.062 0.000 1.138 425 A CA -0.594 51.402 52.037 -0.068 0.000 0.790 425 A CB 1.866 20.835 19.000 -0.051 0.000 1.206 425 A HN 0.494 nan 8.150 nan 0.000 0.470 426 V N 2.443 122.263 119.914 -0.157 0.000 2.604 426 V HA 0.713 4.858 4.120 0.042 0.000 0.305 426 V C -0.589 175.344 176.094 -0.269 0.000 1.043 426 V CA -0.696 61.471 62.300 -0.221 0.000 0.888 426 V CB 1.702 33.367 31.823 -0.264 0.000 0.995 426 V HN 0.918 nan 8.190 nan 0.000 0.429 427 K N 4.692 124.943 120.400 -0.249 0.000 2.274 427 K HA 0.536 4.881 4.320 0.042 0.000 0.262 427 K C -0.754 175.661 176.600 -0.308 0.000 0.961 427 K CA -0.579 55.529 56.287 -0.297 0.000 0.833 427 K CB 0.963 33.340 32.500 -0.205 0.000 1.102 427 K HN 0.768 nan 8.250 nan 0.000 0.436 428 N N 3.883 122.279 118.700 -0.508 0.000 2.439 428 N HA 0.161 4.926 4.740 0.042 0.000 0.249 428 N C -1.415 174.048 175.510 -0.078 0.000 1.003 428 N CA -0.231 52.587 53.050 -0.387 0.000 0.942 428 N CB 0.459 38.303 38.487 -1.071 0.000 1.115 428 N HN 0.350 nan 8.380 nan 0.000 0.505 429 W N 1.248 122.570 121.300 0.037 0.000 2.361 429 W HA 0.321 5.006 4.660 0.042 0.000 0.309 429 W C 1.137 177.690 176.519 0.056 0.000 1.122 429 W CA -0.756 56.616 57.345 0.045 0.000 1.208 429 W CB 0.976 30.424 29.460 -0.020 0.000 1.246 429 W HN 0.251 nan 8.180 nan 0.000 0.490 430 K N 2.942 123.426 120.400 0.140 0.000 2.449 430 K HA -0.020 4.325 4.320 0.042 0.000 0.237 430 K C 0.187 176.722 176.600 -0.109 0.000 1.265 430 K CA 0.235 56.343 56.287 -0.299 0.000 1.193 430 K CB -0.101 32.209 32.500 -0.317 0.000 1.515 430 K HN 0.424 nan 8.250 nan 0.000 0.259 431 D N 1.807 122.188 120.400 -0.032 0.000 2.305 431 D HA -0.076 4.589 4.640 0.042 0.000 0.206 431 D C -0.221 176.026 176.300 -0.090 0.000 0.974 431 D CA 0.462 54.459 54.000 -0.005 0.000 0.871 431 D CB 0.381 41.187 40.800 0.010 0.000 0.947 431 D HN 0.450 nan 8.370 nan 0.000 0.516 432 E N 0.406 120.522 120.200 -0.139 0.000 2.416 432 E HA -0.196 4.179 4.350 0.042 0.000 0.249 432 E C -0.578 175.942 176.600 -0.132 0.000 1.124 432 E CA 0.419 56.740 56.400 -0.130 0.000 0.732 432 E CB -2.390 27.247 29.700 -0.106 0.000 1.286 432 E HN 0.517 nan 8.360 nan 0.000 0.394 433 N N 0.293 118.894 118.700 -0.165 0.000 2.471 433 N HA 0.496 5.261 4.740 0.042 0.000 0.288 433 N C -2.502 172.852 175.510 -0.260 0.000 1.220 433 N CA -1.706 51.194 53.050 -0.251 0.000 0.893 433 N CB 1.219 39.501 38.487 -0.340 0.000 1.256 433 N HN -0.176 nan 8.380 nan 0.000 0.534 434 P HA 0.051 nan 4.420 nan 0.000 0.272 434 P C -0.947 176.199 177.300 -0.256 0.000 1.230 434 P CA -0.260 62.664 63.100 -0.293 0.000 0.788 434 P CB 0.405 31.884 31.700 -0.368 0.000 0.949 435 K N 1.548 121.887 120.400 -0.102 0.000 2.469 435 K HA 0.160 4.506 4.320 0.042 0.000 0.274 435 K C -2.325 174.265 176.600 -0.016 0.000 0.983 435 K CA -1.171 55.089 56.287 -0.046 0.000 0.974 435 K CB -0.944 31.560 32.500 0.006 0.000 0.913 435 K HN 0.232 nan 8.250 nan 0.000 0.493 436 P HA 0.026 nan 4.420 nan 0.000 0.270 436 P C -0.586 176.781 177.300 0.112 0.000 1.223 436 P CA -0.237 62.883 63.100 0.033 0.000 0.785 436 P CB 0.424 32.130 31.700 0.010 0.000 0.923 437 L N 1.719 123.036 121.223 0.158 0.000 2.292 437 L HA 0.357 4.723 4.340 0.042 0.000 0.284 437 L C 0.204 177.136 176.870 0.103 0.000 1.065 437 L CA 0.059 54.984 54.840 0.142 0.000 0.806 437 L CB 0.591 42.758 42.059 0.179 0.000 1.175 437 L HN 0.355 nan 8.230 nan 0.000 0.431 438 D N 4.163 124.604 120.400 0.069 0.000 2.358 438 D HA 0.402 5.067 4.640 0.042 0.000 0.253 438 D C -2.389 173.929 176.300 0.029 0.000 1.288 438 D CA -1.049 52.977 54.000 0.044 0.000 0.950 438 D CB 1.555 42.374 40.800 0.033 0.000 1.197 438 D HN 0.172 nan 8.370 nan 0.000 0.550 439 P HA 0.260 nan 4.420 nan 0.000 0.276 439 P C -0.350 176.945 177.300 -0.009 0.000 1.261 439 P CA -0.624 62.481 63.100 0.009 0.000 0.800 439 P CB 0.496 32.202 31.700 0.010 0.000 1.066 440 T N -1.931 112.614 114.554 -0.016 0.000 2.897 440 T HA 0.436 4.811 4.350 0.042 0.000 0.294 440 T C -0.078 174.591 174.700 -0.051 0.000 1.004 440 T CA -0.545 61.539 62.100 -0.028 0.000 1.106 440 T CB 0.529 69.384 68.868 -0.022 0.000 0.949 440 T HN 0.253 nan 8.240 nan 0.000 0.520 441 E N 2.434 122.596 120.200 -0.064 0.000 2.221 441 E HA 0.545 4.920 4.350 0.042 0.000 0.268 441 E C -2.519 174.013 176.600 -0.112 0.000 0.933 441 E CA -2.231 54.108 56.400 -0.101 0.000 0.809 441 E CB 1.354 30.991 29.700 -0.106 0.000 1.190 441 E HN 0.470 nan 8.360 nan 0.000 0.406 442 P HA 0.209 nan 4.420 nan 0.000 0.274 442 P C -1.015 176.288 177.300 0.004 0.000 1.256 442 P CA -0.512 62.443 63.100 -0.241 0.000 0.795 442 P CB 0.631 31.748 31.700 -0.972 0.000 1.038 443 K N 0.222 120.710 120.400 0.146 0.000 2.318 443 K HA 0.583 4.928 4.320 0.042 0.000 0.249 443 K C -0.637 176.167 176.600 0.339 0.000 0.942 443 K CA -0.838 55.572 56.287 0.206 0.000 0.808 443 K CB 2.271 34.844 32.500 0.121 0.000 1.189 443 K HN 0.365 nan 8.250 nan 0.000 0.428 444 V N -1.613 118.464 119.914 0.272 0.000 2.960 444 V HA 0.862 5.007 4.120 0.042 0.000 0.315 444 V C -0.533 175.630 176.094 0.114 0.000 1.087 444 V CA -0.835 61.602 62.300 0.229 0.000 0.982 444 V CB 2.045 33.983 31.823 0.192 0.000 1.039 444 V HN 0.480 nan 8.190 nan 0.000 0.437 445 V N 2.092 122.036 119.914 0.049 0.000 3.098 445 V HA 0.772 4.917 4.120 0.042 0.000 0.294 445 V C -0.286 175.693 176.094 -0.192 0.000 1.351 445 V CA 0.531 62.814 62.300 -0.029 0.000 0.999 445 V CB 2.724 34.566 31.823 0.031 0.000 1.104 445 V HN 1.570 nan 8.190 nan 0.000 0.438 446 T N 2.785 117.244 114.554 -0.159 0.000 2.918 446 T HA 0.813 5.188 4.350 0.042 0.000 0.286 446 T C -0.921 173.710 174.700 -0.115 0.000 1.026 446 T CA -0.426 61.543 62.100 -0.218 0.000 1.031 446 T CB 1.611 70.434 68.868 -0.075 0.000 1.046 446 T HN 0.509 nan 8.240 nan 0.000 0.479 447 Y N 0.010 120.304 120.300 -0.009 0.000 2.618 447 Y HA 0.892 5.456 4.550 0.024 0.000 0.326 447 Y C 0.992 176.856 175.900 -0.060 0.000 1.168 447 Y CA -1.032 57.050 58.100 -0.031 0.000 1.269 447 Y CB 1.374 39.846 38.460 0.021 0.000 1.388 447 Y HN 1.240 nan 8.280 nan 0.000 0.528 448 G N 0.081 108.975 108.800 0.157 0.000 2.548 448 G HA2 0.555 4.540 3.960 0.042 0.000 0.301 448 G HA3 0.555 4.540 3.960 0.042 0.000 0.301 448 G C -2.056 172.949 174.900 0.174 0.000 1.349 448 G CA -0.949 44.214 45.100 0.106 0.000 0.792 448 G HN 0.455 nan 8.290 nan 0.000 0.481 449 K N -0.141 120.313 120.400 0.091 0.000 2.543 449 K HA 0.559 4.904 4.320 0.042 0.000 0.255 449 K C -1.047 175.195 176.600 -0.597 0.000 0.934 449 K CA -0.640 55.480 56.287 -0.277 0.000 0.810 449 K CB 1.845 34.121 32.500 -0.373 0.000 1.315 449 K HN 0.433 nan 8.250 nan 0.000 0.433 450 K N 2.863 122.709 120.400 -0.923 0.000 2.203 450 K HA 0.580 4.925 4.320 0.042 0.000 0.251 450 K C -0.971 174.938 176.600 -1.152 0.000 0.944 450 K CA -0.758 54.940 56.287 -0.982 0.000 0.829 450 K CB 1.181 32.952 32.500 -1.215 0.000 1.125 450 K HN 0.341 nan 8.250 nan 0.000 0.430 451 F N -0.018 119.598 119.950 -0.555 0.000 2.599 451 F HA 0.436 4.988 4.527 0.042 0.000 0.311 451 F C -0.554 174.871 175.800 -0.625 0.000 1.076 451 F CA -1.024 56.520 58.000 -0.760 0.000 0.937 451 F CB 1.874 39.972 39.000 -1.504 0.000 1.282 451 F HN 0.017 nan 8.300 nan 0.000 0.460 452 V N 1.882 121.672 119.914 -0.207 0.000 2.577 452 V HA 0.425 4.570 4.120 0.042 0.000 0.303 452 V C -0.660 175.448 176.094 0.022 0.000 1.042 452 V CA -1.064 61.171 62.300 -0.109 0.000 0.872 452 V CB 1.836 33.617 31.823 -0.070 0.000 0.998 452 V HN 0.506 nan 8.190 nan 0.000 0.423 453 K N 4.567 125.063 120.400 0.160 0.000 2.310 453 K HA 0.569 4.914 4.320 0.042 0.000 0.290 453 K C -0.616 176.024 176.600 0.067 0.000 1.077 453 K CA -0.053 56.355 56.287 0.202 0.000 0.922 453 K CB 0.599 33.279 32.500 0.299 0.000 1.057 453 K HN 0.674 nan 8.250 nan 0.000 0.479 454 V N 1.191 121.127 119.914 0.037 0.000 3.158 454 V HA 0.697 4.842 4.120 0.042 0.000 0.311 454 V C -0.372 175.711 176.094 -0.018 0.000 1.181 454 V CA -1.117 61.186 62.300 0.004 0.000 1.054 454 V CB 1.921 33.756 31.823 0.020 0.000 1.085 454 V HN 0.821 nan 8.190 nan 0.000 0.446 455 N N -0.284 118.421 118.700 0.007 0.000 2.823 455 N HA 0.456 5.221 4.740 0.042 0.000 0.324 455 N C 0.870 176.436 175.510 0.093 0.000 1.336 455 N CA 0.185 53.279 53.050 0.073 0.000 0.861 455 N CB -0.291 38.312 38.487 0.194 0.000 1.157 455 N HN 0.781 nan 8.380 nan 0.000 0.585 456 D N -1.259 119.214 120.400 0.122 0.000 2.116 456 D HA -0.137 4.528 4.640 0.042 0.000 0.193 456 D C 1.636 177.977 176.300 0.068 0.000 0.998 456 D CA 3.188 57.241 54.000 0.088 0.000 0.836 456 D CB -1.006 39.846 40.800 0.087 0.000 0.951 456 D HN 0.812 nan 8.370 nan 0.000 0.449 457 K N -1.232 119.211 120.400 0.072 0.000 2.504 457 K HA 0.479 4.824 4.320 0.042 0.000 0.199 457 K C 1.384 178.012 176.600 0.046 0.000 1.028 457 K CA 1.865 58.184 56.287 0.054 0.000 1.164 457 K CB -1.460 31.072 32.500 0.054 0.000 0.877 457 K HN 1.434 nan 8.250 nan 0.000 0.508 458 D N -0.462 119.966 120.400 0.046 0.000 3.028 458 D HA -0.173 4.492 4.640 0.042 0.000 0.207 458 D C 0.239 176.558 176.300 0.031 0.000 1.100 458 D CA 0.695 54.715 54.000 0.033 0.000 0.995 458 D CB -2.441 38.373 40.800 0.024 0.000 1.108 458 D HN 0.622 nan 8.370 nan 0.000 0.421 459 N N 0.040 118.767 118.700 0.045 0.000 2.441 459 N HA 0.406 5.171 4.740 0.042 0.000 0.251 459 N C 0.396 175.925 175.510 0.032 0.000 1.242 459 N CA 0.148 53.227 53.050 0.047 0.000 0.898 459 N CB 0.468 39.000 38.487 0.075 0.000 1.100 459 N HN 0.673 nan 8.380 nan 0.000 0.443 460 R N 1.377 121.894 120.500 0.029 0.000 2.297 460 R HA 0.467 4.832 4.340 0.042 0.000 0.308 460 R C -0.346 175.971 176.300 0.029 0.000 1.029 460 R CA -0.467 55.643 56.100 0.016 0.000 0.929 460 R CB 0.836 31.136 30.300 -0.000 0.000 1.046 460 R HN 0.365 nan 8.270 nan 0.000 0.461 461 L N 2.228 123.455 121.223 0.007 0.000 2.341 461 L HA 0.601 4.966 4.340 0.042 0.000 0.278 461 L C -0.012 176.876 176.870 0.030 0.000 1.005 461 L CA -0.972 53.866 54.840 -0.004 0.000 0.818 461 L CB 1.938 43.899 42.059 -0.163 0.000 1.259 461 L HN 0.659 nan 8.230 nan 0.000 0.418 462 A N 1.504 124.358 122.820 0.057 0.000 2.304 462 A HA 0.697 5.043 4.320 0.042 0.000 0.301 462 A C 0.940 178.535 177.584 0.019 0.000 1.132 462 A CA 0.392 52.437 52.037 0.014 0.000 0.819 462 A CB 0.963 19.916 19.000 -0.079 0.000 1.094 462 A HN 1.096 nan 8.150 nan 0.000 0.492 463 G N -0.356 108.433 108.800 -0.018 0.000 2.175 463 G HA2 0.181 4.167 3.960 0.042 0.000 0.244 463 G HA3 0.181 4.167 3.960 0.042 0.000 0.244 463 G C 0.534 175.375 174.900 -0.098 0.000 0.982 463 G CA 0.287 45.358 45.100 -0.049 0.000 0.641 463 G HN 2.104 nan 8.290 nan 0.000 0.527 464 A N 0.143 122.905 122.820 -0.098 0.000 2.440 464 A HA 0.618 4.963 4.320 0.042 0.000 0.251 464 A C 0.348 177.701 177.584 -0.385 0.000 1.089 464 A CA 0.316 52.207 52.037 -0.243 0.000 0.779 464 A CB 0.312 19.245 19.000 -0.112 0.000 1.022 464 A HN 0.490 nan 8.150 nan 0.000 0.492 465 E N 0.979 120.814 120.200 -0.609 0.000 2.187 465 E HA 0.600 4.975 4.350 0.042 0.000 0.268 465 E C -1.605 174.543 176.600 -0.754 0.000 0.896 465 E CA -0.122 55.985 56.400 -0.488 0.000 0.766 465 E CB 1.767 31.295 29.700 -0.286 0.000 1.142 465 E HN 0.563 nan 8.360 nan 0.000 0.408 466 F N 0.800 120.593 119.950 -0.262 0.000 2.588 466 F HA 0.517 5.070 4.527 0.043 0.000 0.314 466 F C -0.011 175.744 175.800 -0.075 0.000 1.069 466 F CA -1.132 56.754 58.000 -0.191 0.000 0.931 466 F CB 1.670 40.481 39.000 -0.315 0.000 1.260 466 F HN 0.225 nan 8.300 nan 0.000 0.465 467 V N -0.481 119.554 119.914 0.203 0.000 3.126 467 V HA 0.694 4.839 4.120 0.042 0.000 0.314 467 V C -0.846 175.445 176.094 0.327 0.000 1.138 467 V CA -1.077 61.349 62.300 0.210 0.000 1.034 467 V CB 2.249 34.154 31.823 0.136 0.000 1.075 467 V HN 0.671 nan 8.190 nan 0.000 0.442 468 I N 1.803 122.583 120.570 0.350 0.000 2.441 468 I HA 0.801 4.996 4.170 0.042 0.000 0.295 468 I C 0.389 176.827 176.117 0.535 0.000 0.994 468 I CA -0.515 61.051 61.300 0.444 0.000 1.144 468 I CB 1.684 39.919 38.000 0.392 0.000 1.314 468 I HN 1.027 nan 8.210 nan 0.000 0.445 469 A N 4.125 127.241 122.820 0.493 0.000 2.346 469 A HA 0.549 4.894 4.320 0.042 0.000 0.313 469 A C 0.073 177.838 177.584 0.301 0.000 1.140 469 A CA -0.657 51.553 52.037 0.288 0.000 0.826 469 A CB 0.929 19.909 19.000 -0.034 0.000 1.332 469 A HN 0.774 nan 8.150 nan 0.000 0.457 470 N N -0.566 118.084 118.700 -0.085 0.000 2.238 470 N HA 0.468 5.233 4.740 0.042 0.000 0.222 470 N C -0.352 175.011 175.510 -0.245 0.000 1.133 470 N CA 0.566 53.387 53.050 -0.382 0.000 0.854 470 N CB 0.646 38.471 38.487 -1.102 0.000 1.041 470 N HN 0.918 nan 8.380 nan 0.000 0.510 471 A N -0.563 122.092 122.820 -0.274 0.000 2.610 471 A HA 0.394 4.739 4.320 0.042 0.000 0.291 471 A C -0.258 176.639 177.584 -1.145 0.000 1.086 471 A CA -0.432 51.252 52.037 -0.589 0.000 0.677 471 A CB 0.604 19.374 19.000 -0.384 0.000 1.278 471 A HN -0.036 nan 8.150 nan 0.000 0.414 472 D N 0.166 119.751 120.400 -1.358 0.000 2.218 472 D HA -0.043 4.622 4.640 0.042 0.000 0.204 472 D C 0.240 176.291 176.300 -0.416 0.000 0.976 472 D CA 2.217 55.620 54.000 -0.996 0.000 0.853 472 D CB -0.036 40.471 40.800 -0.488 0.000 0.939 472 D HN 0.667 nan 8.370 nan 0.000 0.481 473 N N -2.433 116.068 118.700 -0.332 0.000 2.961 473 N HA 0.523 5.289 4.740 0.042 0.000 0.245 473 N C -0.268 175.144 175.510 -0.164 0.000 1.404 473 N CA -0.265 52.680 53.050 -0.176 0.000 0.880 473 N CB 0.849 39.275 38.487 -0.102 0.000 1.461 473 N HN 0.040 nan 8.380 nan 0.000 0.510 474 A N 0.010 122.771 122.820 -0.098 0.000 5.369 474 A HA 0.275 4.620 4.320 0.042 0.000 0.298 474 A C 1.183 178.663 177.584 -0.174 0.000 2.000 474 A CA 2.294 54.277 52.037 -0.089 0.000 0.716 474 A CB -2.470 16.479 19.000 -0.084 0.000 1.248 474 A HN 2.784 nan 8.150 nan 0.000 0.365 475 G N -2.456 106.238 108.800 -0.176 0.000 2.740 475 G HA2 0.186 4.172 3.960 0.042 0.000 0.250 475 G HA3 0.186 4.172 3.960 0.042 0.000 0.250 475 G C -0.385 174.360 174.900 -0.259 0.000 1.358 475 G CA 1.334 46.296 45.100 -0.231 0.000 0.897 475 G HN 1.965 nan 8.290 nan 0.000 0.567 476 Q N -1.540 118.117 119.800 -0.238 0.000 2.418 476 Q HA 0.784 5.149 4.340 0.042 0.000 0.276 476 Q C -0.876 175.108 176.000 -0.026 0.000 1.081 476 Q CA -0.536 55.228 55.803 -0.065 0.000 0.864 476 Q CB 1.430 30.271 28.738 0.170 0.000 1.384 476 Q HN 0.608 nan 8.270 nan 0.000 0.467 477 Y N -0.331 120.213 120.300 0.407 0.000 2.468 477 Y HA 0.483 5.059 4.550 0.043 0.000 0.342 477 Y C -0.619 175.343 175.900 0.104 0.000 1.021 477 Y CA -1.245 57.059 58.100 0.340 0.000 1.079 477 Y CB 1.150 39.713 38.460 0.172 0.000 1.226 477 Y HN 0.443 nan 8.280 nan 0.000 0.460 478 L N 2.996 124.168 121.223 -0.085 0.000 2.477 478 L HA 0.555 4.920 4.340 0.042 0.000 0.272 478 L C -0.197 176.533 176.870 -0.234 0.000 1.157 478 L CA 0.356 54.795 54.840 -0.669 0.000 0.889 478 L CB -0.562 41.070 42.059 -0.712 0.000 1.158 478 L HN 0.739 nan 8.230 nan 0.000 0.473 479 A N 5.858 128.568 122.820 -0.183 0.000 2.515 479 A HA 0.791 5.136 4.320 0.042 0.000 0.296 479 A C -0.844 176.826 177.584 0.143 0.000 1.094 479 A CA -0.945 51.103 52.037 0.020 0.000 0.718 479 A CB 1.198 20.220 19.000 0.037 0.000 1.307 479 A HN 0.774 nan 8.150 nan 0.000 0.408 480 R N 1.109 121.692 120.500 0.139 0.000 2.441 480 R HA 0.461 4.826 4.340 0.042 0.000 0.284 480 R C -0.727 175.581 176.300 0.015 0.000 1.070 480 R CA -0.464 55.676 56.100 0.068 0.000 1.047 480 R CB 0.726 31.028 30.300 0.004 0.000 1.016 480 R HN 0.531 nan 8.270 nan 0.000 0.477 481 K N 1.500 121.884 120.400 -0.026 0.000 2.412 481 K HA 0.066 4.411 4.320 0.042 0.000 0.281 481 K C 0.919 177.507 176.600 -0.021 0.000 1.027 481 K CA 0.351 56.628 56.287 -0.017 0.000 0.989 481 K CB 1.231 33.714 32.500 -0.029 0.000 0.935 481 K HN 0.803 nan 8.250 nan 0.000 0.475 482 A N 3.090 125.907 122.820 -0.005 0.000 1.930 482 A HA -0.154 4.191 4.320 0.042 0.000 0.217 482 A C 1.286 178.863 177.584 -0.013 0.000 1.175 482 A CA 1.785 53.819 52.037 -0.005 0.000 0.627 482 A CB -0.267 18.736 19.000 0.004 0.000 0.815 482 A HN 0.896 nan 8.150 nan 0.000 0.443 483 D N -1.481 118.911 120.400 -0.014 0.000 2.336 483 D HA 0.004 4.669 4.640 0.042 0.000 0.229 483 D C 0.856 177.140 176.300 -0.028 0.000 1.061 483 D CA 0.470 54.459 54.000 -0.017 0.000 0.875 483 D CB 0.081 40.873 40.800 -0.013 0.000 0.904 483 D HN 0.179 nan 8.370 nan 0.000 0.525 484 K N -0.034 120.343 120.400 -0.038 0.000 2.438 484 K HA 0.237 4.582 4.320 0.042 0.000 0.206 484 K C -0.443 176.124 176.600 -0.056 0.000 1.081 484 K CA -0.285 55.971 56.287 -0.053 0.000 1.053 484 K CB 1.912 34.368 32.500 -0.073 0.000 0.908 484 K HN 0.122 nan 8.250 nan 0.000 0.556 485 V N 1.922 121.810 119.914 -0.044 0.000 2.531 485 V HA 0.354 4.499 4.120 0.042 0.000 0.301 485 V C -0.320 175.758 176.094 -0.026 0.000 1.034 485 V CA -0.675 61.601 62.300 -0.040 0.000 0.865 485 V CB 1.801 33.600 31.823 -0.041 0.000 0.995 485 V HN 0.366 nan 8.190 nan 0.000 0.424 486 S N 4.563 120.249 115.700 -0.024 0.000 2.614 486 S HA 0.435 4.930 4.470 0.042 0.000 0.265 486 S C 1.285 175.878 174.600 -0.011 0.000 1.303 486 S CA 0.535 58.726 58.200 -0.016 0.000 1.000 486 S CB 1.583 64.775 63.200 -0.015 0.000 0.935 486 S HN 1.391 nan 8.310 nan 0.000 0.551 487 Q N 0.289 120.085 119.800 -0.007 0.000 2.170 487 Q HA 0.006 4.371 4.340 0.042 0.000 0.203 487 Q C 2.407 178.407 176.000 -0.001 0.000 0.976 487 Q CA 2.328 58.130 55.803 -0.002 0.000 0.858 487 Q CB -2.105 26.633 28.738 -0.000 0.000 0.907 487 Q HN 1.126 nan 8.270 nan 0.000 0.433 488 E N 1.070 121.269 120.200 -0.003 0.000 2.072 488 E HA -0.202 4.173 4.350 0.042 0.000 0.191 488 E C 1.818 178.417 176.600 -0.003 0.000 0.985 488 E CA 1.283 57.682 56.400 -0.001 0.000 0.801 488 E CB -0.456 29.243 29.700 -0.002 0.000 0.750 488 E HN 0.890 nan 8.360 nan 0.000 0.452 489 E N -0.141 120.053 120.200 -0.010 0.000 2.106 489 E HA -0.120 4.256 4.350 0.042 0.000 0.192 489 E C 2.337 178.930 176.600 -0.012 0.000 0.984 489 E CA 1.278 57.668 56.400 -0.016 0.000 0.806 489 E CB -0.037 29.647 29.700 -0.027 0.000 0.750 489 E HN 0.459 nan 8.360 nan 0.000 0.458 490 K N 0.259 120.655 120.400 -0.006 0.000 2.148 490 K HA -0.099 4.247 4.320 0.042 0.000 0.204 490 K C 2.196 178.804 176.600 0.014 0.000 1.050 490 K CA 0.742 57.031 56.287 0.003 0.000 0.942 490 K CB 0.099 32.602 32.500 0.004 0.000 0.724 490 K HN -0.026 nan 8.250 nan 0.000 0.446 491 Q N 0.487 120.294 119.800 0.012 0.000 2.230 491 Q HA -0.057 4.308 4.340 0.042 0.000 0.202 491 Q C 2.025 178.040 176.000 0.024 0.000 0.963 491 Q CA 0.801 56.615 55.803 0.018 0.000 0.866 491 Q CB 0.002 28.748 28.738 0.013 0.000 0.931 491 Q HN 0.199 nan 8.270 nan 0.000 0.452 492 L N -0.251 120.983 121.223 0.017 0.000 2.072 492 L HA -0.082 4.283 4.340 0.042 0.000 0.205 492 L C 2.132 179.025 176.870 0.038 0.000 1.079 492 L CA 1.182 56.034 54.840 0.021 0.000 0.752 492 L CB -0.649 41.413 42.059 0.005 0.000 0.906 492 L HN -0.086 nan 8.230 nan 0.000 0.436 493 V N -1.188 118.742 119.914 0.027 0.000 2.332 493 V HA -0.288 3.857 4.120 0.042 0.000 0.248 493 V C 2.488 178.672 176.094 0.149 0.000 1.055 493 V CA 1.681 64.015 62.300 0.057 0.000 1.038 493 V CB -0.482 31.356 31.823 0.024 0.000 0.651 493 V HN 0.320 nan 8.190 nan 0.000 0.450 494 V N 0.681 120.650 119.914 0.093 0.000 2.270 494 V HA -0.232 3.913 4.120 0.042 0.000 0.245 494 V C 2.784 178.923 176.094 0.075 0.000 1.043 494 V CA 2.523 64.871 62.300 0.081 0.000 1.014 494 V CB -1.069 30.782 31.823 0.047 0.000 0.645 494 V HN 0.825 nan 8.190 nan 0.000 0.447 495 T N -1.044 113.548 114.554 0.064 0.000 2.746 495 T HA -0.215 4.160 4.350 0.042 0.000 0.267 495 T C 1.893 176.636 174.700 0.071 0.000 1.039 495 T CA 2.017 64.149 62.100 0.053 0.000 1.142 495 T CB -0.953 67.939 68.868 0.040 0.000 0.866 495 T HN 0.628 nan 8.240 nan 0.000 0.444 496 T N -0.075 114.547 114.554 0.114 0.000 2.867 496 T HA 0.014 4.389 4.350 0.042 0.000 0.268 496 T C 1.933 176.735 174.700 0.171 0.000 1.057 496 T CA 1.262 63.458 62.100 0.160 0.000 1.136 496 T CB -0.333 68.662 68.868 0.212 0.000 0.874 496 T HN 0.354 nan 8.240 nan 0.000 0.466 497 K N 2.483 122.995 120.400 0.187 0.000 2.057 497 K HA -0.022 4.323 4.320 0.042 0.000 0.206 497 K C 2.412 178.970 176.600 -0.069 0.000 1.050 497 K CA 2.116 58.375 56.287 -0.047 0.000 0.935 497 K CB -1.194 31.314 32.500 0.013 0.000 0.715 497 K HN 0.590 nan 8.250 nan 0.000 0.439 498 D N -0.414 119.981 120.400 -0.008 0.000 2.117 498 D HA -0.079 4.586 4.640 0.042 0.000 0.197 498 D C 1.922 178.213 176.300 -0.015 0.000 0.987 498 D CA 1.811 55.802 54.000 -0.015 0.000 0.829 498 D CB -0.730 40.072 40.800 0.003 0.000 0.961 498 D HN 0.423 nan 8.370 nan 0.000 0.460 499 A N -0.369 122.452 122.820 0.002 0.000 1.933 499 A HA 0.193 4.538 4.320 0.042 0.000 0.218 499 A C 2.295 179.872 177.584 -0.011 0.000 1.175 499 A CA 1.711 53.751 52.037 0.005 0.000 0.628 499 A CB -0.407 18.607 19.000 0.024 0.000 0.814 499 A HN 0.506 nan 8.150 nan 0.000 0.444 500 L N 0.129 121.330 121.223 -0.037 0.000 2.027 500 L HA -0.129 4.236 4.340 0.042 0.000 0.206 500 L C 1.608 178.432 176.870 -0.077 0.000 1.074 500 L CA 2.429 57.225 54.840 -0.074 0.000 0.745 500 L CB -0.717 41.242 42.059 -0.166 0.000 0.898 500 L HN 0.313 nan 8.230 nan 0.000 0.433 501 D N -0.362 119.986 120.400 -0.086 0.000 2.133 501 D HA -0.193 4.472 4.640 0.042 0.000 0.195 501 D C 2.313 178.595 176.300 -0.029 0.000 0.997 501 D CA 1.369 55.330 54.000 -0.066 0.000 0.840 501 D CB -0.115 40.647 40.800 -0.064 0.000 0.947 501 D HN 0.392 nan 8.370 nan 0.000 0.452 502 R N 0.495 120.984 120.500 -0.018 0.000 2.092 502 R HA 0.061 4.426 4.340 0.042 0.000 0.231 502 R C 2.306 178.615 176.300 0.014 0.000 1.119 502 R CA 1.041 57.141 56.100 -0.000 0.000 0.970 502 R CB -0.262 30.039 30.300 0.002 0.000 0.864 502 R HN 0.102 nan 8.270 nan 0.000 0.440 503 A N 0.918 123.743 122.820 0.007 0.000 1.902 503 A HA -0.123 4.223 4.320 0.042 0.000 0.217 503 A C 2.370 179.983 177.584 0.049 0.000 1.181 503 A CA 1.410 53.459 52.037 0.020 0.000 0.623 503 A CB -0.560 18.436 19.000 -0.006 0.000 0.818 503 A HN 0.107 nan 8.150 nan 0.000 0.443 504 V N -0.230 119.699 119.914 0.025 0.000 2.358 504 V HA -0.232 3.913 4.120 0.042 0.000 0.246 504 V C 3.066 179.226 176.094 0.109 0.000 1.047 504 V CA 1.887 64.227 62.300 0.065 0.000 1.035 504 V CB -1.205 30.624 31.823 0.010 0.000 0.658 504 V HN 0.630 nan 8.190 nan 0.000 0.452 505 A N 0.101 122.955 122.820 0.055 0.000 1.883 505 A HA -0.191 4.154 4.320 0.042 0.000 0.217 505 A C 2.451 180.068 177.584 0.055 0.000 1.186 505 A CA 2.371 54.434 52.037 0.044 0.000 0.624 505 A CB -0.951 18.060 19.000 0.019 0.000 0.822 505 A HN 0.584 nan 8.150 nan 0.000 0.444 506 A N -1.592 121.267 122.820 0.064 0.000 1.883 506 A HA -0.168 4.177 4.320 0.042 0.000 0.217 506 A C 2.177 179.815 177.584 0.090 0.000 1.186 506 A CA 1.840 53.915 52.037 0.063 0.000 0.624 506 A CB -0.918 18.120 19.000 0.064 0.000 0.822 506 A HN 0.764 nan 8.150 nan 0.000 0.444 507 Y N 1.343 121.643 120.300 -0.000 0.000 2.165 507 Y HA -0.214 4.361 4.550 0.042 0.000 0.286 507 Y C 2.139 178.044 175.900 0.008 0.000 1.155 507 Y CA 2.132 60.235 58.100 0.004 0.000 1.164 507 Y CB -0.213 38.249 38.460 0.003 0.000 0.978 507 Y HN 0.328 nan 8.280 nan 0.000 0.513 508 N N 0.149 118.861 118.700 0.021 0.000 2.331 508 N HA -0.075 4.690 4.740 0.042 0.000 0.180 508 N C 1.783 177.245 175.510 -0.080 0.000 1.019 508 N CA 1.093 54.110 53.050 -0.054 0.000 0.881 508 N CB -0.483 38.026 38.487 0.036 0.000 0.972 508 N HN 0.477 nan 8.380 nan 0.000 0.435 509 A N 0.706 123.497 122.820 -0.050 0.000 2.168 509 A HA 0.063 4.408 4.320 0.042 0.000 0.215 509 A C 0.991 178.534 177.584 -0.068 0.000 1.152 509 A CA 0.243 52.254 52.037 -0.044 0.000 0.716 509 A CB -0.274 18.714 19.000 -0.019 0.000 0.794 509 A HN 0.151 nan 8.150 nan 0.000 0.465 510 L N 1.052 122.204 121.223 -0.118 0.000 2.395 510 L HA 0.255 4.620 4.340 0.042 0.000 0.269 510 L C 1.203 177.995 176.870 -0.129 0.000 1.133 510 L CA -0.469 54.296 54.840 -0.126 0.000 0.812 510 L CB 0.832 42.789 42.059 -0.171 0.000 1.125 510 L HN 0.358 nan 8.230 nan 0.000 0.452 511 T N -0.898 113.603 114.554 -0.088 0.000 2.748 511 T HA 0.200 4.575 4.350 0.042 0.000 0.304 511 T C 1.248 175.896 174.700 -0.088 0.000 1.041 511 T CA -0.071 61.985 62.100 -0.073 0.000 1.033 511 T CB 1.128 69.968 68.868 -0.046 0.000 0.995 511 T HN 0.669 nan 8.240 nan 0.000 0.536 512 A N 0.094 122.876 122.820 -0.064 0.000 1.908 512 A HA -0.137 4.208 4.320 0.042 0.000 0.218 512 A C 2.433 179.993 177.584 -0.040 0.000 1.181 512 A CA 1.961 53.966 52.037 -0.053 0.000 0.627 512 A CB -1.188 17.796 19.000 -0.027 0.000 0.818 512 A HN 0.970 nan 8.150 nan 0.000 0.445 513 Q N -0.912 118.870 119.800 -0.029 0.000 2.230 513 Q HA -0.165 4.200 4.340 0.042 0.000 0.202 513 Q C 2.055 178.045 176.000 -0.018 0.000 0.963 513 Q CA 1.296 57.089 55.803 -0.016 0.000 0.866 513 Q CB -0.072 28.659 28.738 -0.012 0.000 0.931 513 Q HN 0.808 nan 8.270 nan 0.000 0.452 514 Q N -0.060 119.720 119.800 -0.033 0.000 2.297 514 Q HA -0.070 4.296 4.340 0.042 0.000 0.204 514 Q C 0.137 176.120 176.000 -0.028 0.000 0.962 514 Q CA 0.458 56.243 55.803 -0.029 0.000 0.879 514 Q CB 0.288 29.003 28.738 -0.040 0.000 0.947 514 Q HN 0.360 nan 8.270 nan 0.000 0.462 515 Q N 2.033 121.798 119.800 -0.059 0.000 2.815 515 Q HA 0.022 4.387 4.340 0.042 0.000 0.235 515 Q C -0.125 175.915 176.000 0.066 0.000 1.354 515 Q CA -0.062 55.720 55.803 -0.035 0.000 0.953 515 Q CB 0.040 28.672 28.738 -0.177 0.000 1.613 515 Q HN 0.231 nan 8.270 nan 0.000 0.572 516 T N -2.835 111.764 114.554 0.075 0.000 2.810 516 T HA 0.223 4.598 4.350 0.042 0.000 0.277 516 T C 1.472 176.223 174.700 0.085 0.000 0.973 516 T CA 0.051 62.190 62.100 0.066 0.000 0.949 516 T CB 0.940 69.834 68.868 0.044 0.000 1.075 516 T HN 0.470 nan 8.240 nan 0.000 0.537 517 Q N -0.532 119.301 119.800 0.055 0.000 2.181 517 Q HA -0.027 4.338 4.340 0.042 0.000 0.205 517 Q C 2.734 178.759 176.000 0.041 0.000 0.980 517 Q CA 2.714 58.543 55.803 0.043 0.000 0.862 517 Q CB -1.926 26.828 28.738 0.026 0.000 0.905 517 Q HN 1.044 nan 8.270 nan 0.000 0.429 518 Q N 0.645 120.471 119.800 0.044 0.000 2.083 518 Q HA -0.141 4.224 4.340 0.042 0.000 0.198 518 Q C 2.049 178.082 176.000 0.054 0.000 0.969 518 Q CA 1.489 57.315 55.803 0.039 0.000 0.838 518 Q CB -0.282 28.476 28.738 0.034 0.000 0.900 518 Q HN 0.830 nan 8.270 nan 0.000 0.436 519 E N 0.886 121.140 120.200 0.091 0.000 2.031 519 E HA -0.146 4.229 4.350 0.042 0.000 0.193 519 E C 2.011 178.693 176.600 0.136 0.000 0.994 519 E CA 1.494 57.985 56.400 0.152 0.000 0.800 519 E CB -0.221 29.610 29.700 0.219 0.000 0.752 519 E HN 0.717 nan 8.360 nan 0.000 0.447 520 K N 0.645 121.121 120.400 0.126 0.000 2.103 520 K HA -0.182 4.163 4.320 0.042 0.000 0.207 520 K C 2.433 178.975 176.600 -0.096 0.000 1.048 520 K CA 1.799 58.047 56.287 -0.065 0.000 0.930 520 K CB -0.208 32.295 32.500 0.004 0.000 0.716 520 K HN 0.276 nan 8.250 nan 0.000 0.444 521 E N 2.106 122.290 120.200 -0.026 0.000 2.160 521 E HA -0.234 4.141 4.350 0.042 0.000 0.195 521 E C 1.729 178.312 176.600 -0.029 0.000 0.991 521 E CA 1.691 58.076 56.400 -0.025 0.000 0.810 521 E CB -0.492 29.207 29.700 -0.002 0.000 0.742 521 E HN 0.398 nan 8.360 nan 0.000 0.466 522 K N -0.224 120.165 120.400 -0.019 0.000 2.057 522 K HA -0.056 4.289 4.320 0.042 0.000 0.207 522 K C 2.358 178.932 176.600 -0.043 0.000 1.049 522 K CA 1.335 57.615 56.287 -0.012 0.000 0.931 522 K CB -0.202 32.309 32.500 0.018 0.000 0.714 522 K HN 0.301 nan 8.250 nan 0.000 0.440 523 V N 2.001 121.849 119.914 -0.110 0.000 2.307 523 V HA -0.240 3.905 4.120 0.042 0.000 0.245 523 V C 1.597 177.626 176.094 -0.108 0.000 1.045 523 V CA 1.887 64.093 62.300 -0.156 0.000 1.024 523 V CB -0.485 31.117 31.823 -0.367 0.000 0.651 523 V HN 0.271 nan 8.190 nan 0.000 0.449 524 D N 0.123 120.457 120.400 -0.110 0.000 2.158 524 D HA -0.222 4.443 4.640 0.042 0.000 0.197 524 D C 2.106 178.395 176.300 -0.018 0.000 0.995 524 D CA 1.728 55.691 54.000 -0.061 0.000 0.846 524 D CB -0.194 40.568 40.800 -0.062 0.000 0.941 524 D HN 0.502 nan 8.370 nan 0.000 0.456 525 K N 0.634 121.025 120.400 -0.015 0.000 2.001 525 K HA -0.047 4.299 4.320 0.042 0.000 0.208 525 K C 2.068 178.682 176.600 0.024 0.000 1.048 525 K CA 1.279 57.571 56.287 0.008 0.000 0.932 525 K CB -0.095 32.409 32.500 0.007 0.000 0.715 525 K HN 0.012 nan 8.250 nan 0.000 0.437 526 A N 1.277 124.106 122.820 0.014 0.000 1.940 526 A HA -0.223 4.122 4.320 0.042 0.000 0.219 526 A C 2.165 179.788 177.584 0.065 0.000 1.176 526 A CA 1.643 53.698 52.037 0.029 0.000 0.631 526 A CB -0.668 18.334 19.000 0.004 0.000 0.814 526 A HN 0.537 nan 8.150 nan 0.000 0.446 527 Q N -0.428 119.404 119.800 0.053 0.000 2.172 527 Q HA -0.066 4.299 4.340 0.042 0.000 0.200 527 Q C 2.160 178.259 176.000 0.165 0.000 0.964 527 Q CA 1.374 57.243 55.803 0.111 0.000 0.855 527 Q CB -0.281 28.496 28.738 0.065 0.000 0.918 527 Q HN 0.586 nan 8.270 nan 0.000 0.444 528 A N 0.830 123.713 122.820 0.104 0.000 1.873 528 A HA -0.036 4.309 4.320 0.042 0.000 0.215 528 A C 2.321 179.960 177.584 0.092 0.000 1.186 528 A CA 1.667 53.761 52.037 0.095 0.000 0.616 528 A CB -0.828 18.210 19.000 0.063 0.000 0.823 528 A HN 0.475 nan 8.150 nan 0.000 0.442 529 A N -1.506 121.368 122.820 0.090 0.000 1.940 529 A HA -0.138 4.207 4.320 0.042 0.000 0.219 529 A C 2.132 179.776 177.584 0.101 0.000 1.176 529 A CA 1.748 53.833 52.037 0.080 0.000 0.631 529 A CB -0.777 18.267 19.000 0.074 0.000 0.814 529 A HN 0.766 nan 8.150 nan 0.000 0.446 530 Y N 1.476 121.793 120.300 0.029 0.000 2.200 530 Y HA -0.191 4.384 4.550 0.042 0.000 0.290 530 Y C 2.183 178.112 175.900 0.047 0.000 1.137 530 Y CA 1.929 60.049 58.100 0.033 0.000 1.163 530 Y CB -0.262 38.216 38.460 0.030 0.000 0.988 530 Y HN 0.333 nan 8.280 nan 0.000 0.518 531 N N 0.725 119.430 118.700 0.009 0.000 2.069 531 N HA -0.205 4.560 4.740 0.042 0.000 0.191 531 N C 2.033 177.494 175.510 -0.082 0.000 1.031 531 N CA 1.662 54.687 53.050 -0.043 0.000 0.852 531 N CB -0.909 37.637 38.487 0.098 0.000 1.018 531 N HN 0.518 nan 8.380 nan 0.000 0.423 532 A N 1.045 123.846 122.820 -0.032 0.000 1.902 532 A HA 0.032 4.377 4.320 0.042 0.000 0.217 532 A C 2.381 179.925 177.584 -0.066 0.000 1.181 532 A CA 1.947 53.968 52.037 -0.028 0.000 0.623 532 A CB -0.791 18.209 19.000 0.001 0.000 0.818 532 A HN 0.337 nan 8.150 nan 0.000 0.443 533 A N -0.760 121.999 122.820 -0.101 0.000 1.933 533 A HA 0.040 4.385 4.320 0.042 0.000 0.218 533 A C 2.218 179.701 177.584 -0.167 0.000 1.175 533 A CA 1.722 53.690 52.037 -0.115 0.000 0.628 533 A CB -0.734 18.206 19.000 -0.099 0.000 0.814 533 A HN 0.356 nan 8.150 nan 0.000 0.444 534 V N 0.093 119.839 119.914 -0.279 0.000 2.379 534 V HA -0.200 3.945 4.120 0.042 0.000 0.245 534 V C 2.381 178.412 176.094 -0.106 0.000 1.044 534 V CA 1.762 63.914 62.300 -0.246 0.000 1.036 534 V CB -0.524 31.073 31.823 -0.375 0.000 0.664 534 V HN 0.568 nan 8.190 nan 0.000 0.453 535 I N 0.446 120.969 120.570 -0.078 0.000 2.286 535 I HA -0.230 3.965 4.170 0.042 0.000 0.248 535 I C 2.567 178.649 176.117 -0.060 0.000 1.115 535 I CA 1.443 62.720 61.300 -0.038 0.000 1.392 535 I CB -0.476 37.513 38.000 -0.018 0.000 1.065 535 I HN 0.309 nan 8.210 nan 0.000 0.418 536 A N 0.473 123.254 122.820 -0.064 0.000 1.968 536 A HA 0.006 4.351 4.320 0.042 0.000 0.217 536 A C 2.435 179.975 177.584 -0.072 0.000 1.169 536 A CA 1.515 53.515 52.037 -0.061 0.000 0.638 536 A CB -0.469 18.503 19.000 -0.047 0.000 0.812 536 A HN 0.415 nan 8.150 nan 0.000 0.446 537 A N -0.323 122.450 122.820 -0.077 0.000 2.081 537 A HA 0.059 4.404 4.320 0.042 0.000 0.214 537 A C 0.822 178.342 177.584 -0.106 0.000 1.158 537 A CA 0.298 52.290 52.037 -0.076 0.000 0.724 537 A CB -0.296 18.668 19.000 -0.059 0.000 0.826 537 A HN 0.390 nan 8.150 nan 0.000 0.463 538 N N 2.039 120.663 118.700 -0.126 0.000 3.193 538 N HA 0.041 4.806 4.740 0.042 0.000 0.312 538 N C 0.191 175.468 175.510 -0.389 0.000 1.261 538 N CA -0.003 52.897 53.050 -0.250 0.000 1.208 538 N CB -0.093 38.309 38.487 -0.141 0.000 1.471 538 N HN 0.361 nan 8.380 nan 0.000 0.548 539 N N 0.203 118.725 118.700 -0.296 0.000 2.446 539 N HA 0.040 4.805 4.740 0.042 0.000 0.179 539 N C 0.100 175.420 175.510 -0.317 0.000 1.054 539 N CA 0.338 53.237 53.050 -0.253 0.000 0.905 539 N CB 0.512 38.907 38.487 -0.154 0.000 0.973 539 N HN 0.361 nan 8.380 nan 0.000 0.448 540 A N -0.120 122.438 122.820 -0.436 0.000 2.599 540 A HA 0.603 4.949 4.320 0.042 0.000 0.294 540 A C -1.828 175.492 177.584 -0.440 0.000 1.055 540 A CA -0.657 51.145 52.037 -0.393 0.000 0.683 540 A CB 0.529 19.424 19.000 -0.175 0.000 1.278 540 A HN -0.047 nan 8.150 nan 0.000 0.412 541 F N 0.869 120.782 119.950 -0.062 0.000 2.522 541 F HA 0.681 5.231 4.527 0.038 0.000 0.324 541 F C 0.646 176.373 175.800 -0.123 0.000 1.077 541 F CA -0.304 57.621 58.000 -0.125 0.000 0.944 541 F CB 2.217 41.118 39.000 -0.165 0.000 1.175 541 F HN 0.797 nan 8.300 nan 0.000 0.468 542 E N 0.240 120.462 120.200 0.036 0.000 2.456 542 E HA 0.531 4.907 4.350 0.042 0.000 0.276 542 E C -2.139 174.346 176.600 -0.191 0.000 0.981 542 E CA -1.056 55.340 56.400 -0.006 0.000 0.814 542 E CB 1.829 31.573 29.700 0.073 0.000 1.382 542 E HN 0.483 nan 8.360 nan 0.000 0.459 543 W N 1.495 122.858 121.300 0.105 0.000 2.417 543 W HA 0.497 5.179 4.660 0.038 0.000 0.315 543 W C -0.538 176.033 176.519 0.086 0.000 1.045 543 W CA -0.583 56.816 57.345 0.089 0.000 1.221 543 W CB 1.988 31.476 29.460 0.048 0.000 1.309 543 W HN 0.508 nan 8.180 nan 0.000 0.453 544 V N 0.574 120.671 119.914 0.305 0.000 2.960 544 V HA 0.874 5.019 4.120 0.042 0.000 0.315 544 V C 0.341 176.607 176.094 0.287 0.000 1.087 544 V CA -0.560 61.880 62.300 0.234 0.000 0.982 544 V CB 1.646 33.569 31.823 0.166 0.000 1.039 544 V HN 0.655 nan 8.190 nan 0.000 0.437 545 A N 1.012 123.963 122.820 0.219 0.000 1.975 545 A HA 0.150 4.495 4.320 0.042 0.000 0.215 545 A C 1.070 178.826 177.584 0.286 0.000 1.170 545 A CA 1.175 53.353 52.037 0.235 0.000 0.656 545 A CB -0.419 18.665 19.000 0.139 0.000 0.821 545 A HN 0.965 nan 8.150 nan 0.000 0.449 546 D N 0.446 120.952 120.400 0.176 0.000 2.380 546 D HA 0.170 4.835 4.640 0.042 0.000 0.230 546 D C 1.016 177.308 176.300 -0.013 0.000 1.154 546 D CA -0.244 53.804 54.000 0.079 0.000 0.859 546 D CB 0.820 41.648 40.800 0.046 0.000 1.045 546 D HN 0.473 nan 8.370 nan 0.000 0.495 547 K N 2.054 122.323 120.400 -0.219 0.000 2.504 547 K HA -0.013 4.332 4.320 0.042 0.000 0.195 547 K C 0.005 176.453 176.600 -0.254 0.000 1.036 547 K CA 0.571 56.549 56.287 -0.514 0.000 0.984 547 K CB 0.459 32.207 32.500 -1.253 0.000 0.788 547 K HN 0.178 nan 8.250 nan 0.000 0.488 548 D N 1.057 121.373 120.400 -0.139 0.000 2.349 548 D HA -0.026 4.639 4.640 0.042 0.000 0.214 548 D C -0.182 176.093 176.300 -0.043 0.000 1.063 548 D CA -0.025 53.924 54.000 -0.084 0.000 0.847 548 D CB -0.004 40.757 40.800 -0.064 0.000 0.933 548 D HN 0.189 nan 8.370 nan 0.000 0.513 549 N N 2.187 120.869 118.700 -0.030 0.000 2.412 549 N HA -0.101 4.665 4.740 0.042 0.000 0.254 549 N C 1.258 176.770 175.510 0.003 0.000 1.232 549 N CA 0.322 53.372 53.050 -0.001 0.000 0.880 549 N CB 0.987 39.487 38.487 0.021 0.000 1.076 549 N HN 0.180 nan 8.380 nan 0.000 0.458 550 E N 2.194 122.400 120.200 0.011 0.000 2.204 550 E HA -0.195 4.180 4.350 0.042 0.000 0.195 550 E C 0.367 176.984 176.600 0.028 0.000 0.990 550 E CA 1.055 57.465 56.400 0.018 0.000 0.821 550 E CB -0.085 29.626 29.700 0.017 0.000 0.750 550 E HN 0.494 nan 8.360 nan 0.000 0.477 551 N N 0.913 119.630 118.700 0.028 0.000 2.422 551 N HA 0.028 4.793 4.740 0.042 0.000 0.181 551 N C 0.000 175.539 175.510 0.048 0.000 1.080 551 N CA 0.171 53.242 53.050 0.036 0.000 0.893 551 N CB 0.301 38.807 38.487 0.032 0.000 0.973 551 N HN 0.010 nan 8.380 nan 0.000 0.456 552 V N 2.055 121.993 119.914 0.041 0.000 2.694 552 V HA -0.061 4.084 4.120 0.042 0.000 0.306 552 V C 0.631 176.761 176.094 0.060 0.000 1.054 552 V CA -0.072 62.255 62.300 0.045 0.000 1.161 552 V CB 0.857 32.689 31.823 0.015 0.000 0.916 552 V HN -0.098 nan 8.190 nan 0.000 0.490 553 V N 6.069 126.023 119.914 0.066 0.000 2.479 553 V HA 0.168 4.313 4.120 0.042 0.000 0.281 553 V C 0.321 176.477 176.094 0.104 0.000 1.031 553 V CA -0.079 62.275 62.300 0.090 0.000 1.038 553 V CB 0.700 32.565 31.823 0.069 0.000 0.981 553 V HN 0.852 nan 8.190 nan 0.000 0.478 554 K N 5.982 126.467 120.400 0.142 0.000 2.394 554 K HA 0.578 4.923 4.320 0.042 0.000 0.260 554 K C -1.003 175.735 176.600 0.231 0.000 0.967 554 K CA -0.576 55.801 56.287 0.151 0.000 0.855 554 K CB 0.931 33.502 32.500 0.117 0.000 1.101 554 K HN 0.630 nan 8.250 nan 0.000 0.433 555 L N 4.392 125.721 121.223 0.175 0.000 2.292 555 L HA 0.504 4.869 4.340 0.042 0.000 0.284 555 L C -0.596 176.316 176.870 0.070 0.000 1.065 555 L CA -1.223 53.736 54.840 0.197 0.000 0.806 555 L CB 1.484 43.660 42.059 0.196 0.000 1.175 555 L HN 0.291 nan 8.230 nan 0.000 0.431 556 V N 1.463 121.450 119.914 0.123 0.000 2.487 556 V HA 0.294 4.439 4.120 0.042 0.000 0.298 556 V C 0.174 176.315 176.094 0.079 0.000 1.028 556 V CA -0.657 61.636 62.300 -0.012 0.000 0.860 556 V CB 2.021 33.758 31.823 -0.143 0.000 0.991 556 V HN 0.913 nan 8.190 nan 0.000 0.427 557 S N 2.448 118.178 115.700 0.050 0.000 2.548 557 S HA 0.425 4.920 4.470 0.042 0.000 0.277 557 S C -0.277 174.374 174.600 0.084 0.000 1.315 557 S CA -0.734 57.592 58.200 0.209 0.000 1.050 557 S CB 1.066 64.436 63.200 0.282 0.000 0.918 557 S HN 0.854 nan 8.310 nan 0.000 0.497 558 D N 1.897 122.338 120.400 0.068 0.000 2.507 558 D HA 0.496 5.161 4.640 0.042 0.000 0.280 558 D C 1.191 177.433 176.300 -0.097 0.000 1.219 558 D CA -0.437 53.541 54.000 -0.036 0.000 1.085 558 D CB -0.128 40.651 40.800 -0.036 0.000 1.134 558 D HN 0.544 nan 8.370 nan 0.000 0.583 559 A N -1.395 121.306 122.820 -0.198 0.000 2.216 559 A HA -0.120 4.225 4.320 0.042 0.000 0.214 559 A C 1.623 179.139 177.584 -0.113 0.000 1.160 559 A CA 0.898 52.778 52.037 -0.263 0.000 0.725 559 A CB -0.664 18.059 19.000 -0.462 0.000 0.784 559 A HN 0.520 nan 8.150 nan 0.000 0.472 560 Q N -1.623 118.116 119.800 -0.100 0.000 2.220 560 Q HA 0.253 4.619 4.340 0.042 0.000 0.205 560 Q C 1.025 176.974 176.000 -0.086 0.000 0.865 560 Q CA 0.274 56.020 55.803 -0.094 0.000 0.960 560 Q CB 0.382 29.035 28.738 -0.140 0.000 1.097 560 Q HN 0.807 nan 8.270 nan 0.000 0.493 561 G N 2.195 110.975 108.800 -0.032 0.000 2.168 561 G HA2 -0.327 3.658 3.960 0.042 0.000 0.263 561 G HA3 -0.327 3.658 3.960 0.042 0.000 0.263 561 G C 0.012 174.955 174.900 0.072 0.000 0.977 561 G CA 0.127 45.252 45.100 0.042 0.000 0.659 561 G HN 0.288 nan 8.290 nan 0.000 0.533 562 R N -0.286 120.185 120.500 -0.049 0.000 2.390 562 R HA 0.647 5.012 4.340 0.042 0.000 0.291 562 R C -0.018 176.407 176.300 0.209 0.000 1.070 562 R CA 0.156 56.165 56.100 -0.151 0.000 1.014 562 R CB 0.552 30.459 30.300 -0.654 0.000 1.007 562 R HN 0.662 nan 8.270 nan 0.000 0.466 563 F N -1.355 118.716 119.950 0.202 0.000 2.678 563 F HA 0.514 5.066 4.527 0.042 0.000 0.308 563 F C -1.191 174.792 175.800 0.306 0.000 1.118 563 F CA -1.243 56.896 58.000 0.232 0.000 0.959 563 F CB 1.674 40.765 39.000 0.152 0.000 1.305 563 F HN 0.648 nan 8.300 nan 0.000 0.443 564 E N 1.737 122.158 120.200 0.368 0.000 2.412 564 E HA 0.725 5.100 4.350 0.042 0.000 0.279 564 E C -2.288 174.452 176.600 0.234 0.000 0.984 564 E CA -1.126 55.388 56.400 0.190 0.000 0.788 564 E CB 3.039 32.762 29.700 0.040 0.000 1.277 564 E HN 0.786 nan 8.360 nan 0.000 0.455 565 I N 1.305 121.976 120.570 0.169 0.000 2.545 565 I HA 0.528 4.723 4.170 0.042 0.000 0.292 565 I C -1.197 174.979 176.117 0.100 0.000 1.040 565 I CA -0.095 61.288 61.300 0.139 0.000 1.068 565 I CB 2.283 40.353 38.000 0.116 0.000 1.251 565 I HN 0.796 nan 8.210 nan 0.000 0.424 566 T N 2.303 116.911 114.554 0.089 0.000 2.906 566 T HA 0.721 5.097 4.350 0.042 0.000 0.295 566 T C 0.209 174.974 174.700 0.109 0.000 1.061 566 T CA -0.240 61.879 62.100 0.031 0.000 1.000 566 T CB 1.510 70.354 68.868 -0.040 0.000 1.103 566 T HN 1.647 nan 8.240 nan 0.000 0.486 567 G N 1.129 109.971 108.800 0.071 0.000 2.164 567 G HA2 -0.110 3.875 3.960 0.042 0.000 0.212 567 G HA3 -0.110 3.875 3.960 0.042 0.000 0.212 567 G C -0.350 174.681 174.900 0.218 0.000 1.031 567 G CA -0.071 45.111 45.100 0.136 0.000 0.730 567 G HN 0.872 nan 8.290 nan 0.000 0.501 568 L N -0.509 120.785 121.223 0.119 0.000 2.332 568 L HA 0.686 5.051 4.340 0.042 0.000 0.269 568 L C 1.054 177.994 176.870 0.118 0.000 1.016 568 L CA -1.272 53.639 54.840 0.119 0.000 0.809 568 L CB 1.454 43.501 42.059 -0.019 0.000 1.280 568 L HN 0.020 nan 8.230 nan 0.000 0.447 569 L N 1.323 122.666 121.223 0.199 0.000 2.395 569 L HA 0.374 4.739 4.340 0.042 0.000 0.269 569 L C 0.665 177.723 176.870 0.313 0.000 1.133 569 L CA -0.343 54.594 54.840 0.162 0.000 0.812 569 L CB 1.245 43.398 42.059 0.156 0.000 1.125 569 L HN 0.719 nan 8.230 nan 0.000 0.452 570 A N 2.002 125.017 122.820 0.324 0.000 2.520 570 A HA 0.548 4.893 4.320 0.042 0.000 0.235 570 A C 0.554 178.285 177.584 0.245 0.000 1.065 570 A CA 0.777 53.036 52.037 0.369 0.000 0.764 570 A CB -0.041 19.166 19.000 0.346 0.000 1.002 570 A HN 0.942 nan 8.150 nan 0.000 0.502 571 G N -0.439 108.488 108.800 0.212 0.000 2.359 571 G HA2 0.435 4.420 3.960 0.042 0.000 0.293 571 G HA3 0.435 4.420 3.960 0.042 0.000 0.293 571 G C -0.724 174.123 174.900 -0.088 0.000 1.300 571 G CA -0.199 44.902 45.100 0.001 0.000 0.888 571 G HN 1.036 nan 8.290 nan 0.000 0.541 572 T N 1.198 115.553 114.554 -0.332 0.000 2.733 572 T HA 0.648 5.023 4.350 0.042 0.000 0.294 572 T C -0.890 173.397 174.700 -0.688 0.000 0.956 572 T CA 0.278 62.133 62.100 -0.408 0.000 0.987 572 T CB 0.440 69.118 68.868 -0.317 0.000 0.920 572 T HN 0.396 nan 8.240 nan 0.000 0.470 573 Y N 0.943 120.770 120.300 -0.789 0.000 2.630 573 Y HA 0.606 5.178 4.550 0.038 0.000 0.337 573 Y C -0.719 174.607 175.900 -0.957 0.000 1.051 573 Y CA -1.472 56.164 58.100 -0.773 0.000 1.121 573 Y CB 1.716 39.605 38.460 -0.952 0.000 1.299 573 Y HN 0.531 nan 8.280 nan 0.000 0.498 574 Y N 1.182 121.483 120.300 0.002 0.000 2.346 574 Y HA 0.374 4.949 4.550 0.042 0.000 0.332 574 Y C -0.582 175.541 175.900 0.371 0.000 0.985 574 Y CA -0.822 57.381 58.100 0.171 0.000 1.112 574 Y CB 1.253 39.764 38.460 0.085 0.000 1.170 574 Y HN 0.272 nan 8.280 nan 0.000 0.447 575 L N 3.789 125.339 121.223 0.545 0.000 2.410 575 L HA 0.209 4.574 4.340 0.042 0.000 0.273 575 L C 0.072 177.157 176.870 0.358 0.000 1.152 575 L CA 0.290 55.342 54.840 0.354 0.000 0.855 575 L CB 1.039 43.103 42.059 0.008 0.000 1.129 575 L HN 0.713 nan 8.230 nan 0.000 0.463 576 E N 4.258 124.682 120.200 0.372 0.000 2.220 576 E HA 0.149 4.524 4.350 0.042 0.000 0.256 576 E C -0.780 175.960 176.600 0.233 0.000 0.881 576 E CA -0.615 55.969 56.400 0.307 0.000 0.766 576 E CB 1.331 31.218 29.700 0.312 0.000 1.187 576 E HN 0.541 nan 8.360 nan 0.000 0.419 577 E N 2.702 122.982 120.200 0.133 0.000 2.366 577 E HA 0.017 4.392 4.350 0.042 0.000 0.266 577 E C 0.416 176.887 176.600 -0.215 0.000 1.015 577 E CA 0.405 56.626 56.400 -0.297 0.000 0.906 577 E CB 0.804 30.317 29.700 -0.311 0.000 0.979 577 E HN 0.693 nan 8.360 nan 0.000 0.443 578 T N 1.332 115.705 114.554 -0.302 0.000 2.978 578 T HA 0.153 4.528 4.350 0.042 0.000 0.248 578 T C 0.515 175.094 174.700 -0.200 0.000 1.018 578 T CA -0.193 61.792 62.100 -0.191 0.000 1.026 578 T CB 0.320 69.090 68.868 -0.162 0.000 1.032 578 T HN 0.280 nan 8.240 nan 0.000 0.485 579 K N 2.414 122.641 120.400 -0.288 0.000 2.541 579 K HA 0.269 4.614 4.320 0.042 0.000 0.250 579 K C -0.673 175.766 176.600 -0.268 0.000 0.950 579 K CA -0.721 55.431 56.287 -0.225 0.000 0.805 579 K CB 1.558 33.944 32.500 -0.189 0.000 1.166 579 K HN 0.210 nan 8.250 nan 0.000 0.430 580 Q N 3.512 123.215 119.800 -0.161 0.000 2.312 580 Q HA 0.402 4.767 4.340 0.042 0.000 0.236 580 Q C -2.523 173.439 176.000 -0.062 0.000 0.965 580 Q CA -1.880 53.855 55.803 -0.112 0.000 0.894 580 Q CB 0.443 29.174 28.738 -0.011 0.000 1.225 580 Q HN 0.298 nan 8.270 nan 0.000 0.478 581 P HA 0.159 nan 4.420 nan 0.000 0.275 581 P C -0.895 176.509 177.300 0.172 0.000 1.228 581 P CA -0.143 62.969 63.100 0.020 0.000 0.786 581 P CB 0.431 32.071 31.700 -0.100 0.000 0.927 582 A N 2.530 125.440 122.820 0.150 0.000 2.580 582 A HA 0.357 4.702 4.320 0.042 0.000 0.244 582 A C 1.479 179.197 177.584 0.225 0.000 1.045 582 A CA 0.921 53.044 52.037 0.143 0.000 0.761 582 A CB -1.628 17.427 19.000 0.093 0.000 0.962 582 A HN 0.932 nan 8.150 nan 0.000 0.512 583 G N 0.878 109.732 108.800 0.089 0.000 2.141 583 G HA2 -0.226 3.759 3.960 0.042 0.000 0.242 583 G HA3 -0.226 3.759 3.960 0.042 0.000 0.242 583 G C -0.197 174.516 174.900 -0.311 0.000 0.982 583 G CA 0.638 45.681 45.100 -0.095 0.000 0.662 583 G HN 0.953 nan 8.290 nan 0.000 0.527 584 Y N -0.111 120.189 120.300 0.000 0.000 2.536 584 Y HA 0.701 5.277 4.550 0.043 0.000 0.347 584 Y C 0.566 176.464 175.900 -0.003 0.000 1.000 584 Y CA -0.453 57.651 58.100 0.005 0.000 1.051 584 Y CB 1.904 40.373 38.460 0.015 0.000 1.259 584 Y HN 0.440 nan 8.280 nan 0.000 0.468 585 A N 1.967 124.876 122.820 0.149 0.000 2.354 585 A HA 0.455 4.800 4.320 0.042 0.000 0.269 585 A C -0.900 176.734 177.584 0.083 0.000 1.109 585 A CA -0.469 51.618 52.037 0.083 0.000 0.800 585 A CB 0.265 19.302 19.000 0.062 0.000 1.045 585 A HN 0.702 nan 8.150 nan 0.000 0.489 586 L N 2.899 124.145 121.223 0.039 0.000 2.410 586 L HA 0.230 4.595 4.340 0.042 0.000 0.273 586 L C 0.054 176.943 176.870 0.032 0.000 1.144 586 L CA 0.186 55.033 54.840 0.012 0.000 0.863 586 L CB -0.097 41.955 42.059 -0.012 0.000 1.140 586 L HN 0.595 nan 8.230 nan 0.000 0.463 587 L N 6.018 127.265 121.223 0.040 0.000 2.601 587 L HA 0.069 4.434 4.340 0.042 0.000 0.277 587 L C 1.691 178.599 176.870 0.063 0.000 1.219 587 L CA 0.823 55.706 54.840 0.072 0.000 0.915 587 L CB -0.017 42.109 42.059 0.111 0.000 1.160 587 L HN 0.933 nan 8.230 nan 0.000 0.494 588 T N 0.758 115.350 114.554 0.064 0.000 3.081 588 T HA 0.095 4.470 4.350 0.042 0.000 0.255 588 T C 0.870 175.608 174.700 0.064 0.000 1.113 588 T CA 0.649 62.782 62.100 0.055 0.000 1.082 588 T CB 0.133 69.028 68.868 0.046 0.000 0.939 588 T HN 0.487 nan 8.240 nan 0.000 0.506 589 S N 0.099 115.850 115.700 0.084 0.000 2.536 589 S HA 0.589 5.084 4.470 0.042 0.000 0.298 589 S C -0.404 174.277 174.600 0.135 0.000 1.083 589 S CA -0.769 57.488 58.200 0.096 0.000 0.995 589 S CB 1.902 65.158 63.200 0.094 0.000 1.058 589 S HN 0.459 nan 8.310 nan 0.000 0.488 590 R N 1.437 122.027 120.500 0.149 0.000 2.490 590 R HA 0.241 4.606 4.340 0.042 0.000 0.280 590 R C -0.051 176.411 176.300 0.271 0.000 1.077 590 R CA -0.252 55.982 56.100 0.224 0.000 1.065 590 R CB 0.454 30.887 30.300 0.221 0.000 1.003 590 R HN 0.543 nan 8.270 nan 0.000 0.470 591 Q N 2.648 122.622 119.800 0.289 0.000 2.340 591 Q HA 0.123 4.488 4.340 0.042 0.000 0.259 591 Q C -0.894 175.280 176.000 0.289 0.000 0.964 591 Q CA -0.513 55.444 55.803 0.257 0.000 0.900 591 Q CB 1.149 30.001 28.738 0.190 0.000 1.228 591 Q HN 0.323 nan 8.270 nan 0.000 0.449 592 K N 4.434 124.946 120.400 0.186 0.000 2.368 592 K HA 0.188 4.533 4.320 0.042 0.000 0.282 592 K C -1.123 175.514 176.600 0.061 0.000 1.035 592 K CA -0.099 56.098 56.287 -0.149 0.000 0.973 592 K CB 0.315 32.683 32.500 -0.221 0.000 0.957 592 K HN 0.489 nan 8.250 nan 0.000 0.474 593 F N 0.702 120.595 119.950 -0.095 0.000 2.588 593 F HA 0.514 5.065 4.527 0.041 0.000 0.314 593 F C -1.020 174.809 175.800 0.049 0.000 1.069 593 F CA -1.245 56.788 58.000 0.055 0.000 0.931 593 F CB 1.515 40.677 39.000 0.269 0.000 1.260 593 F HN 0.329 nan 8.300 nan 0.000 0.465 594 E N 1.815 122.117 120.200 0.171 0.000 2.133 594 E HA 0.549 4.925 4.350 0.042 0.000 0.274 594 E C -1.433 175.274 176.600 0.179 0.000 0.930 594 E CA -0.658 55.790 56.400 0.080 0.000 0.770 594 E CB 1.912 31.630 29.700 0.030 0.000 1.104 594 E HN 0.646 nan 8.360 nan 0.000 0.403 595 V N 4.670 124.711 119.914 0.212 0.000 2.407 595 V HA 0.511 4.656 4.120 0.042 0.000 0.278 595 V C 0.411 176.579 176.094 0.123 0.000 1.037 595 V CA -0.140 62.284 62.300 0.208 0.000 0.900 595 V CB 1.101 33.087 31.823 0.272 0.000 0.983 595 V HN 0.922 nan 8.190 nan 0.000 0.459 596 T N 1.878 116.413 114.554 -0.032 0.000 2.693 596 T HA 0.667 5.042 4.350 0.042 0.000 0.278 596 T C 1.047 175.307 174.700 -0.734 0.000 0.994 596 T CA 0.037 62.008 62.100 -0.215 0.000 1.033 596 T CB 1.766 70.544 68.868 -0.149 0.000 1.342 596 T HN 0.534 nan 8.240 nan 0.000 0.538 597 A N 0.297 122.634 122.820 -0.804 0.000 2.066 597 A HA 0.165 4.510 4.320 0.042 0.000 0.218 597 A C 2.039 179.318 177.584 -0.508 0.000 1.157 597 A CA 1.843 53.246 52.037 -1.057 0.000 0.670 597 A CB -1.180 17.554 19.000 -0.444 0.000 0.804 597 A HN 1.207 nan 8.150 nan 0.000 0.453 598 T N -3.705 110.670 114.554 -0.300 0.000 3.091 598 T HA 0.111 4.486 4.350 0.042 0.000 0.277 598 T C 1.494 176.127 174.700 -0.112 0.000 0.996 598 T CA 0.809 62.820 62.100 -0.149 0.000 0.897 598 T CB -0.346 68.460 68.868 -0.104 0.000 1.109 598 T HN 0.516 nan 8.240 nan 0.000 0.534 599 S N 0.485 116.107 115.700 -0.130 0.000 2.440 599 S HA -0.168 4.327 4.470 0.042 0.000 0.238 599 S C 1.610 176.150 174.600 -0.100 0.000 1.010 599 S CA 0.574 58.716 58.200 -0.098 0.000 0.972 599 S CB -0.879 62.286 63.200 -0.059 0.000 0.774 599 S HN 0.642 nan 8.310 nan 0.000 0.501 600 Y N 2.323 122.513 120.300 -0.182 0.000 2.490 600 Y HA 0.164 4.739 4.550 0.042 0.000 0.285 600 Y C 2.334 178.113 175.900 -0.201 0.000 1.117 600 Y CA 0.881 58.857 58.100 -0.207 0.000 1.262 600 Y CB 0.245 38.618 38.460 -0.145 0.000 1.043 600 Y HN 0.516 nan 8.280 nan 0.000 0.553 601 S N -1.086 114.573 115.700 -0.068 0.000 2.589 601 S HA 0.455 4.950 4.470 0.042 0.000 0.235 601 S C 0.860 175.398 174.600 -0.104 0.000 1.051 601 S CA 0.001 58.148 58.200 -0.089 0.000 0.978 601 S CB -0.388 62.823 63.200 0.019 0.000 0.929 601 S HN 0.260 nan 8.310 nan 0.000 0.523 602 A N 3.066 125.825 122.820 -0.101 0.000 2.462 602 A HA 0.535 4.880 4.320 0.042 0.000 0.243 602 A C 0.839 178.366 177.584 -0.096 0.000 1.076 602 A CA 0.212 52.197 52.037 -0.086 0.000 0.773 602 A CB -0.194 18.758 19.000 -0.081 0.000 1.010 602 A HN 0.647 nan 8.150 nan 0.000 0.493 603 T N -0.766 113.745 114.554 -0.072 0.000 2.788 603 T HA 0.554 4.929 4.350 0.042 0.000 0.280 603 T C 1.130 175.795 174.700 -0.059 0.000 0.984 603 T CA 0.355 62.416 62.100 -0.066 0.000 0.972 603 T CB 1.140 69.980 68.868 -0.048 0.000 1.039 603 T HN 2.415 nan 8.240 nan 0.000 0.530 604 G N 0.324 109.093 108.800 -0.052 0.000 2.157 604 G HA2 -0.247 3.738 3.960 0.042 0.000 0.239 604 G HA3 -0.247 3.738 3.960 0.042 0.000 0.239 604 G C 0.646 175.518 174.900 -0.047 0.000 0.982 604 G CA 0.500 45.575 45.100 -0.042 0.000 0.650 604 G HN 0.773 nan 8.290 nan 0.000 0.527 605 Q N -0.679 119.082 119.800 -0.065 0.000 2.424 605 Q HA 0.379 4.744 4.340 0.042 0.000 0.204 605 Q C 2.092 178.059 176.000 -0.056 0.000 0.933 605 Q CA 1.040 56.799 55.803 -0.073 0.000 0.929 605 Q CB 0.421 29.086 28.738 -0.122 0.000 1.037 605 Q HN 1.419 nan 8.270 nan 0.000 0.511 606 G N 1.075 109.847 108.800 -0.046 0.000 2.624 606 G HA2 -0.126 3.859 3.960 0.042 0.000 0.190 606 G HA3 -0.126 3.859 3.960 0.042 0.000 0.190 606 G C -0.092 174.792 174.900 -0.027 0.000 1.008 606 G CA -0.191 44.892 45.100 -0.028 0.000 0.731 606 G HN 0.273 nan 8.290 nan 0.000 0.478 607 I N 0.609 121.155 120.570 -0.040 0.000 2.800 607 I HA 0.366 4.561 4.170 0.042 0.000 0.294 607 I C -1.334 174.762 176.117 -0.036 0.000 1.538 607 I CA -0.777 60.503 61.300 -0.033 0.000 1.010 607 I CB 1.735 39.719 38.000 -0.027 0.000 1.381 607 I HN 0.093 nan 8.210 nan 0.000 0.462 608 E N 4.929 125.112 120.200 -0.027 0.000 2.351 608 E HA -0.017 4.359 4.350 0.042 0.000 0.266 608 E C -0.273 176.326 176.600 -0.002 0.000 1.031 608 E CA 0.183 56.573 56.400 -0.017 0.000 0.911 608 E CB 0.770 30.458 29.700 -0.021 0.000 0.986 608 E HN 0.482 nan 8.360 nan 0.000 0.446 609 Y N 3.476 123.692 120.300 -0.141 0.000 2.114 609 Y HA -0.205 4.372 4.550 0.045 0.000 0.282 609 Y C 0.682 176.518 175.900 -0.107 0.000 1.165 609 Y CA 1.382 59.385 58.100 -0.161 0.000 1.148 609 Y CB 0.427 38.760 38.460 -0.212 0.000 0.972 609 Y HN 0.279 nan 8.280 nan 0.000 0.504 610 T N 1.652 116.165 114.554 -0.069 0.000 2.815 610 T HA 0.659 5.034 4.350 0.042 0.000 0.289 610 T C -0.463 174.203 174.700 -0.056 0.000 1.000 610 T CA -0.280 61.750 62.100 -0.117 0.000 0.958 610 T CB 1.094 69.917 68.868 -0.076 0.000 0.944 610 T HN 0.426 nan 8.240 nan 0.000 0.442 611 A N 1.968 124.751 122.820 -0.061 0.000 2.584 611 A HA 0.471 4.816 4.320 0.042 0.000 0.239 611 A C 1.611 179.181 177.584 -0.023 0.000 1.043 611 A CA 0.767 52.782 52.037 -0.035 0.000 0.756 611 A CB -0.789 18.192 19.000 -0.031 0.000 0.963 611 A HN 1.849 nan 8.150 nan 0.000 0.511 612 G N 1.039 109.830 108.800 -0.016 0.000 2.175 612 G HA2 -0.246 3.739 3.960 0.042 0.000 0.244 612 G HA3 -0.246 3.739 3.960 0.042 0.000 0.244 612 G C 1.287 176.183 174.900 -0.007 0.000 0.982 612 G CA 1.057 46.151 45.100 -0.010 0.000 0.641 612 G HN 2.127 nan 8.290 nan 0.000 0.527 613 S N -0.288 115.407 115.700 -0.008 0.000 2.428 613 S HA 0.338 4.834 4.470 0.042 0.000 0.230 613 S C 2.535 177.131 174.600 -0.007 0.000 1.014 613 S CA 1.852 60.049 58.200 -0.004 0.000 0.957 613 S CB -0.108 63.092 63.200 0.001 0.000 0.784 613 S HN 2.449 nan 8.310 nan 0.000 0.499 614 G N -0.022 108.771 108.800 -0.010 0.000 2.217 614 G HA2 -0.027 3.959 3.960 0.042 0.000 0.246 614 G HA3 -0.027 3.959 3.960 0.042 0.000 0.246 614 G C 0.129 175.019 174.900 -0.017 0.000 0.990 614 G CA 0.370 45.464 45.100 -0.011 0.000 0.627 614 G HN 1.242 nan 8.290 nan 0.000 0.522 615 K N 1.402 121.789 120.400 -0.022 0.000 2.450 615 K HA 0.617 4.963 4.320 0.042 0.000 0.257 615 K C -0.140 176.435 176.600 -0.041 0.000 0.953 615 K CA -0.044 56.223 56.287 -0.033 0.000 0.844 615 K CB 0.736 33.212 32.500 -0.041 0.000 1.103 615 K HN 0.627 nan 8.250 nan 0.000 0.429 616 D N 2.256 122.630 120.400 -0.044 0.000 2.470 616 D HA 0.016 4.681 4.640 0.042 0.000 0.226 616 D C -0.735 175.516 176.300 -0.083 0.000 1.196 616 D CA -0.275 53.694 54.000 -0.052 0.000 0.979 616 D CB 0.747 41.522 40.800 -0.041 0.000 1.059 616 D HN 0.610 nan 8.370 nan 0.000 0.515 617 D N 0.200 120.535 120.400 -0.108 0.000 2.501 617 D HA 0.301 4.966 4.640 0.042 0.000 0.226 617 D C 0.059 176.197 176.300 -0.270 0.000 1.198 617 D CA -0.661 53.228 54.000 -0.184 0.000 0.830 617 D CB 0.331 41.006 40.800 -0.209 0.000 1.014 617 D HN 0.360 nan 8.370 nan 0.000 0.496 618 A N -0.397 122.303 122.820 -0.200 0.000 2.469 618 A HA 0.691 5.036 4.320 0.042 0.000 0.299 618 A C -0.345 177.114 177.584 -0.209 0.000 1.098 618 A CA -0.639 51.244 52.037 -0.257 0.000 0.737 618 A CB 1.525 20.474 19.000 -0.085 0.000 1.312 618 A HN -0.007 nan 8.150 nan 0.000 0.414 619 T N 1.827 116.214 114.554 -0.278 0.000 2.837 619 T HA 0.327 4.702 4.350 0.042 0.000 0.285 619 T C 0.042 174.734 174.700 -0.014 0.000 0.984 619 T CA -0.206 61.824 62.100 -0.116 0.000 1.049 619 T CB 0.596 69.419 68.868 -0.075 0.000 0.947 619 T HN 0.518 nan 8.240 nan 0.000 0.472 620 K N 1.990 122.399 120.400 0.014 0.000 2.298 620 K HA 0.440 4.785 4.320 0.042 0.000 0.280 620 K C -0.864 175.777 176.600 0.069 0.000 1.032 620 K CA -0.394 55.912 56.287 0.032 0.000 0.958 620 K CB 0.803 33.319 32.500 0.027 0.000 0.978 620 K HN 0.273 nan 8.250 nan 0.000 0.472 621 V N 4.281 124.237 119.914 0.070 0.000 2.376 621 V HA 0.188 4.333 4.120 0.042 0.000 0.287 621 V C -0.342 175.815 176.094 0.104 0.000 1.015 621 V CA -0.960 61.394 62.300 0.089 0.000 0.834 621 V CB 1.552 33.414 31.823 0.066 0.000 1.001 621 V HN 0.437 nan 8.190 nan 0.000 0.428 622 V N 5.388 125.361 119.914 0.099 0.000 2.439 622 V HA 0.445 4.591 4.120 0.042 0.000 0.282 622 V C 0.204 176.356 176.094 0.096 0.000 1.039 622 V CA -0.579 61.772 62.300 0.085 0.000 0.913 622 V CB 1.504 33.375 31.823 0.080 0.000 0.983 622 V HN 0.838 nan 8.190 nan 0.000 0.460 623 N N 2.755 121.496 118.700 0.068 0.000 2.443 623 N HA 0.689 5.454 4.740 0.042 0.000 0.293 623 N C -0.328 175.327 175.510 0.241 0.000 1.159 623 N CA -0.522 52.589 53.050 0.102 0.000 0.904 623 N CB 2.071 40.489 38.487 -0.114 0.000 1.214 623 N HN 0.709 nan 8.380 nan 0.000 0.513 624 K N 1.471 122.052 120.400 0.301 0.000 2.292 624 K HA 0.326 4.671 4.320 0.042 0.000 0.257 624 K C 0.198 176.920 176.600 0.204 0.000 0.940 624 K CA -0.807 55.625 56.287 0.242 0.000 0.811 624 K CB 1.187 33.764 32.500 0.128 0.000 1.120 624 K HN 0.324 nan 8.250 nan 0.000 0.428 625 K N 0.000 120.407 120.400 0.012 0.000 2.780 625 K HA 0.000 4.345 4.320 0.042 0.000 0.191 625 K CA 0.000 56.128 56.287 -0.264 0.000 0.838 625 K CB 0.000 32.348 32.500 -0.253 0.000 1.064 625 K HN 0.000 nan 8.250 nan 0.000 0.543