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 3bgw_1_A DATA FIRST_RESID 12 DATA SEQUENCE NEYAEQAVLG SILTEPELIK EcPLTPEHFS PGKHFNIYFT MQDLDRKGQS DATA SEQUENCE VDFTSIAARV GEKLPQLGGF GYLTELAASV ASTTTFKQHc QTVSEYFQKR DATA SEQUENCE KAISIAQQII ENVNXXXXXX VKPIQEAVSE LMEIEASGTD DDDGSIDEAL DATA SEQUENCE VTVYEEIESA DGNITGVPSG FTELDRMTYG YKRRNFVLIA ARPSMGKTAF DATA SEQUENCE ALKQAKNMSD NDDVVNLHSL EMGKKENIKR LIVTAGSINA QKIKAARRDF DATA SEQUENCE ASEDWGKLSM AIGEISNSNI NIFDKAGQSV NYIWSKTRQT KRKNPGKRVI DATA SEQUENCE VMIDYLQLLE PAKANDSRTN QISQISRDLK KMARELDVVV IALSQLSRQV DATA SEQUENCE EQRQDKRPML SDLRESGQLE QDADIIEFLY RDDYYDKESE SKNIVEVIIA DATA SEQUENCE KHRDGPVGTV SLAFIKEYGN FVNLE 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 12 N HA 0.000 nan 4.740 nan 0.000 0.220 12 N C 0.000 175.376 175.510 -0.223 0.000 1.280 12 N CA 0.000 52.788 53.050 -0.437 0.000 0.885 12 N CB 0.000 37.900 38.487 -0.978 0.000 1.341 13 E N 1.688 121.785 120.200 -0.172 0.000 2.190 13 E HA 0.002 4.353 4.350 0.002 0.000 0.191 13 E C 0.541 177.061 176.600 -0.133 0.000 0.978 13 E CA 0.608 56.883 56.400 -0.209 0.000 0.839 13 E CB 0.261 29.757 29.700 -0.339 0.000 0.787 13 E HN 0.590 nan 8.360 nan 0.000 0.473 14 Y N 1.215 121.493 120.300 -0.036 0.000 2.070 14 Y HA -0.236 4.312 4.550 -0.002 0.000 0.280 14 Y C 2.576 178.427 175.900 -0.082 0.000 1.148 14 Y CA 1.315 59.399 58.100 -0.027 0.000 1.125 14 Y CB -0.565 37.880 38.460 -0.024 0.000 0.975 14 Y HN 0.041 nan 8.280 nan 0.000 0.492 15 A N -0.148 122.713 122.820 0.067 0.000 1.933 15 A HA -0.243 4.078 4.320 0.002 0.000 0.218 15 A C 2.109 179.669 177.584 -0.041 0.000 1.175 15 A CA 1.809 53.807 52.037 -0.065 0.000 0.628 15 A CB -0.770 18.301 19.000 0.118 0.000 0.814 15 A HN 0.566 nan 8.150 nan 0.000 0.444 16 E N -0.404 119.815 120.200 0.032 0.000 2.058 16 E HA -0.264 4.088 4.350 0.002 0.000 0.194 16 E C 2.247 178.998 176.600 0.251 0.000 0.997 16 E CA 1.542 58.041 56.400 0.166 0.000 0.801 16 E CB -0.136 29.705 29.700 0.234 0.000 0.746 16 E HN 0.763 nan 8.360 nan 0.000 0.450 17 Q N -0.234 119.676 119.800 0.185 0.000 2.030 17 Q HA -0.204 4.137 4.340 0.002 0.000 0.204 17 Q C 2.274 178.282 176.000 0.014 0.000 0.986 17 Q CA 1.350 57.206 55.803 0.087 0.000 0.843 17 Q CB -0.245 28.549 28.738 0.093 0.000 0.904 17 Q HN 0.315 nan 8.270 nan 0.000 0.420 18 A N 0.501 123.291 122.820 -0.050 0.000 1.903 18 A HA -0.221 4.101 4.320 0.002 0.000 0.219 18 A C 2.359 179.995 177.584 0.086 0.000 1.191 18 A CA 1.950 53.937 52.037 -0.084 0.000 0.638 18 A CB -1.006 17.707 19.000 -0.477 0.000 0.823 18 A HN 0.241 nan 8.150 nan 0.000 0.451 19 V N -0.067 119.940 119.914 0.156 0.000 2.261 19 V HA -0.267 3.854 4.120 0.002 0.000 0.246 19 V C 2.587 178.854 176.094 0.288 0.000 1.047 19 V CA 2.029 64.531 62.300 0.337 0.000 1.015 19 V CB -0.808 31.201 31.823 0.309 0.000 0.642 19 V HN 0.580 nan 8.190 nan 0.000 0.446 20 L N 0.182 121.516 121.223 0.184 0.000 2.042 20 L HA -0.115 4.226 4.340 0.002 0.000 0.210 20 L C 2.598 179.405 176.870 -0.105 0.000 1.076 20 L CA 1.808 56.643 54.840 -0.007 0.000 0.749 20 L CB -1.172 40.785 42.059 -0.169 0.000 0.893 20 L HN 0.491 nan 8.230 nan 0.000 0.432 21 G N -0.029 108.720 108.800 -0.085 0.000 2.484 21 G HA2 -0.294 3.667 3.960 0.002 0.000 0.215 21 G HA3 -0.294 3.667 3.960 0.002 0.000 0.215 21 G C 1.733 176.577 174.900 -0.093 0.000 1.219 21 G CA 1.049 46.085 45.100 -0.107 0.000 0.791 21 G HN 0.487 nan 8.290 nan 0.000 0.550 22 S N 0.684 116.367 115.700 -0.027 0.000 2.423 22 S HA -0.141 4.330 4.470 0.002 0.000 0.238 22 S C 2.293 176.763 174.600 -0.216 0.000 1.028 22 S CA 1.441 59.596 58.200 -0.075 0.000 1.000 22 S CB -0.413 62.798 63.200 0.019 0.000 0.797 22 S HN 0.379 nan 8.310 nan 0.000 0.487 23 I N 1.192 121.643 120.570 -0.200 0.000 2.233 23 I HA -0.060 4.111 4.170 0.002 0.000 0.243 23 I C 2.268 178.216 176.117 -0.282 0.000 1.093 23 I CA 1.050 62.197 61.300 -0.255 0.000 1.380 23 I CB -0.354 37.552 38.000 -0.157 0.000 1.067 23 I HN 0.269 nan 8.210 nan 0.000 0.413 24 L N 0.259 121.293 121.223 -0.314 0.000 2.551 24 L HA -0.182 4.159 4.340 0.002 0.000 0.230 24 L C 2.096 178.719 176.870 -0.411 0.000 1.163 24 L CA 1.076 55.622 54.840 -0.489 0.000 0.826 24 L CB -0.750 40.969 42.059 -0.568 0.000 0.943 24 L HN 0.342 nan 8.230 nan 0.000 0.452 25 T N -1.954 112.465 114.554 -0.224 0.000 3.046 25 T HA 0.061 4.412 4.350 0.002 0.000 0.242 25 T C 0.702 175.330 174.700 -0.120 0.000 1.018 25 T CA 0.415 62.450 62.100 -0.108 0.000 1.131 25 T CB 0.352 69.186 68.868 -0.057 0.000 0.904 25 T HN 0.128 nan 8.240 nan 0.000 0.459 26 E N 1.942 122.034 120.200 -0.180 0.000 2.751 26 E HA 0.232 4.583 4.350 0.002 0.000 0.219 26 E C -2.477 174.000 176.600 -0.205 0.000 1.060 26 E CA -2.036 54.257 56.400 -0.178 0.000 0.893 26 E CB 1.194 30.769 29.700 -0.209 0.000 1.300 26 E HN 0.211 nan 8.360 nan 0.000 0.433 27 P HA -0.133 nan 4.420 nan 0.000 0.278 27 P C 0.538 177.744 177.300 -0.158 0.000 1.366 27 P CA 0.987 63.973 63.100 -0.189 0.000 0.750 27 P CB -0.172 31.428 31.700 -0.166 0.000 1.271 28 E N -2.358 117.749 120.200 -0.155 0.000 2.641 28 E HA 0.088 4.439 4.350 0.002 0.000 0.224 28 E C 0.957 177.483 176.600 -0.124 0.000 0.951 28 E CA -0.238 56.090 56.400 -0.119 0.000 1.102 28 E CB -0.442 29.203 29.700 -0.091 0.000 1.091 28 E HN 0.053 nan 8.360 nan 0.000 0.507 29 L N 1.294 122.396 121.223 -0.201 0.000 2.375 29 L HA 0.064 4.405 4.340 0.002 0.000 0.215 29 L C 2.019 178.862 176.870 -0.044 0.000 1.108 29 L CA 0.753 55.445 54.840 -0.247 0.000 0.830 29 L CB -0.231 41.366 42.059 -0.771 0.000 0.959 29 L HN 0.231 nan 8.230 nan 0.000 0.457 30 I N -2.224 118.314 120.570 -0.054 0.000 2.399 30 I HA -0.264 3.908 4.170 0.002 0.000 0.254 30 I C 2.129 178.283 176.117 0.061 0.000 1.146 30 I CA 1.457 62.772 61.300 0.025 0.000 1.412 30 I CB -1.062 36.872 38.000 -0.110 0.000 1.076 30 I HN 0.056 nan 8.210 nan 0.000 0.432 31 K N 0.949 121.363 120.400 0.024 0.000 2.098 31 K HA 0.032 4.353 4.320 0.002 0.000 0.203 31 K C 1.958 178.602 176.600 0.072 0.000 1.051 31 K CA 0.916 57.222 56.287 0.031 0.000 0.957 31 K CB -0.250 32.250 32.500 -0.000 0.000 0.738 31 K HN 0.500 nan 8.250 nan 0.000 0.447 32 E N -0.242 120.021 120.200 0.105 0.000 2.409 32 E HA -0.102 4.249 4.350 0.002 0.000 0.198 32 E C 0.017 176.736 176.600 0.199 0.000 1.024 32 E CA 0.273 56.764 56.400 0.153 0.000 0.861 32 E CB 0.106 29.915 29.700 0.180 0.000 0.788 32 E HN 0.032 nan 8.360 nan 0.000 0.521 33 c N 1.545 120.278 118.600 0.221 0.000 2.620 33 c HA 0.317 4.888 4.570 0.002 0.000 0.356 33 c C -2.682 171.462 174.090 0.091 0.000 1.082 33 c CA -1.853 54.548 56.329 0.119 0.000 1.293 33 c CB 0.942 43.467 42.510 0.025 0.000 1.836 33 c HN 0.034 nan 8.230 nan 0.000 0.453 34 P HA 0.571 nan 4.420 nan 0.000 0.286 34 P C -1.034 176.190 177.300 -0.127 0.000 1.269 34 P CA 0.084 63.186 63.100 0.004 0.000 0.787 34 P CB 1.057 32.761 31.700 0.006 0.000 0.920 35 L N 1.711 122.842 121.223 -0.154 0.000 2.510 35 L HA 0.691 5.032 4.340 0.002 0.000 0.252 35 L C 0.128 176.812 176.870 -0.309 0.000 1.091 35 L CA -0.713 53.772 54.840 -0.591 0.000 0.888 35 L CB 2.256 43.838 42.059 -0.795 0.000 1.507 35 L HN 0.348 nan 8.230 nan 0.000 0.407 36 T N -4.020 110.321 114.554 -0.354 0.000 2.903 36 T HA 0.416 4.767 4.350 0.002 0.000 0.299 36 T C -2.455 172.295 174.700 0.084 0.000 1.093 36 T CA -1.811 60.317 62.100 0.047 0.000 1.002 36 T CB 2.109 71.065 68.868 0.147 0.000 1.127 36 T HN 0.311 nan 8.240 nan 0.000 0.488 37 P HA -0.191 nan 4.420 nan 0.000 0.217 37 P C 1.282 178.814 177.300 0.387 0.000 1.148 37 P CA 1.290 64.435 63.100 0.075 0.000 0.834 37 P CB 0.093 31.514 31.700 -0.465 0.000 0.783 38 E N -0.452 119.979 120.200 0.385 0.000 2.233 38 E HA -0.229 4.122 4.350 0.002 0.000 0.199 38 E C 1.976 178.724 176.600 0.247 0.000 1.004 38 E CA 1.152 57.776 56.400 0.374 0.000 0.819 38 E CB -1.271 28.582 29.700 0.256 0.000 0.738 38 E HN 0.592 nan 8.360 nan 0.000 0.478 39 H N -0.787 118.247 119.070 -0.059 0.000 2.457 39 H HA 0.014 4.571 4.556 0.001 0.000 0.294 39 H C 0.435 175.649 175.328 -0.190 0.000 1.064 39 H CA 0.396 56.292 56.048 -0.253 0.000 1.330 39 H CB -0.005 29.349 29.762 -0.681 0.000 1.395 39 H HN 0.074 nan 8.280 nan 0.000 0.541 40 F N 0.667 120.733 119.950 0.193 0.000 2.378 40 F HA 0.169 4.695 4.527 -0.001 0.000 0.325 40 F C 1.167 177.103 175.800 0.226 0.000 1.097 40 F CA -0.762 57.359 58.000 0.201 0.000 1.079 40 F CB 0.880 40.007 39.000 0.212 0.000 1.240 40 F HN -0.193 nan 8.300 nan 0.000 0.519 41 S N 2.538 118.432 115.700 0.322 0.000 2.572 41 S HA 0.096 4.567 4.470 0.002 0.000 0.267 41 S C -2.274 172.457 174.600 0.219 0.000 1.361 41 S CA -0.820 57.470 58.200 0.150 0.000 1.009 41 S CB -0.273 62.888 63.200 -0.064 0.000 0.888 41 S HN 0.322 nan 8.310 nan 0.000 0.553 42 P HA 0.304 nan 4.420 nan 0.000 0.274 42 P C 0.941 178.302 177.300 0.101 0.000 1.246 42 P CA 0.348 63.458 63.100 0.018 0.000 0.795 42 P CB 0.140 31.805 31.700 -0.058 0.000 1.006 43 G N 1.649 110.504 108.800 0.091 0.000 2.557 43 G HA2 -0.347 3.614 3.960 0.002 0.000 0.292 43 G HA3 -0.347 3.614 3.960 0.002 0.000 0.292 43 G C 1.043 176.094 174.900 0.252 0.000 1.162 43 G CA 0.770 45.956 45.100 0.142 0.000 0.964 43 G HN 0.525 nan 8.290 nan 0.000 0.541 44 K N -0.454 120.092 120.400 0.243 0.000 1.974 44 K HA -0.177 4.145 4.320 0.002 0.000 0.229 44 K C 2.028 178.823 176.600 0.326 0.000 1.038 44 K CA 2.138 58.604 56.287 0.298 0.000 1.034 44 K CB -0.695 32.039 32.500 0.390 0.000 0.742 44 K HN 0.612 nan 8.250 nan 0.000 0.446 45 H N -0.383 118.815 119.070 0.212 0.000 2.368 45 H HA -0.214 4.345 4.556 0.006 0.000 0.292 45 H C 1.809 177.204 175.328 0.112 0.000 1.117 45 H CA 2.007 58.152 56.048 0.162 0.000 1.231 45 H CB -0.541 29.398 29.762 0.295 0.000 1.359 45 H HN 0.275 nan 8.280 nan 0.000 0.490 46 F N 1.472 121.560 119.950 0.231 0.000 2.051 46 F HA -0.221 4.307 4.527 0.002 0.000 0.296 46 F C 2.052 177.934 175.800 0.137 0.000 1.122 46 F CA 1.531 59.640 58.000 0.182 0.000 1.201 46 F CB -0.272 38.817 39.000 0.148 0.000 0.978 46 F HN 0.074 nan 8.300 nan 0.000 0.472 47 N N 0.802 119.643 118.700 0.235 0.000 2.223 47 N HA -0.147 4.594 4.740 0.002 0.000 0.185 47 N C 1.979 177.498 175.510 0.015 0.000 1.016 47 N CA 1.304 54.434 53.050 0.134 0.000 0.863 47 N CB -0.399 38.198 38.487 0.183 0.000 0.983 47 N HN 0.316 nan 8.380 nan 0.000 0.429 48 I N -0.241 120.305 120.570 -0.040 0.000 2.567 48 I HA -0.238 3.933 4.170 0.002 0.000 0.257 48 I C 1.765 177.724 176.117 -0.263 0.000 1.184 48 I CA 1.080 62.278 61.300 -0.170 0.000 1.451 48 I CB -0.650 37.205 38.000 -0.242 0.000 1.089 48 I HN 0.138 nan 8.210 nan 0.000 0.441 49 Y N -0.102 119.943 120.300 -0.424 0.000 2.464 49 Y HA -0.092 4.459 4.550 0.002 0.000 0.288 49 Y C 2.441 178.158 175.900 -0.305 0.000 1.133 49 Y CA 0.461 58.273 58.100 -0.479 0.000 1.223 49 Y CB -0.221 37.764 38.460 -0.791 0.000 1.187 49 Y HN -0.012 nan 8.280 nan 0.000 0.539 50 F N 1.056 120.842 119.950 -0.274 0.000 2.126 50 F HA -0.245 4.283 4.527 0.002 0.000 0.299 50 F C 2.457 178.122 175.800 -0.226 0.000 1.096 50 F CA 2.427 60.263 58.000 -0.273 0.000 1.255 50 F CB -0.743 38.025 39.000 -0.387 0.000 0.997 50 F HN 0.118 nan 8.300 nan 0.000 0.479 51 T N -1.994 112.427 114.554 -0.223 0.000 2.985 51 T HA -0.148 4.203 4.350 0.002 0.000 0.266 51 T C 1.993 176.484 174.700 -0.349 0.000 1.076 51 T CA 1.149 63.077 62.100 -0.286 0.000 1.135 51 T CB -0.515 68.292 68.868 -0.101 0.000 0.890 51 T HN 0.470 nan 8.240 nan 0.000 0.480 52 M N 0.681 120.039 119.600 -0.402 0.000 2.123 52 M HA -0.022 4.459 4.480 0.002 0.000 0.263 52 M C 2.691 178.674 176.300 -0.529 0.000 1.069 52 M CA 1.551 56.567 55.300 -0.473 0.000 1.133 52 M CB -0.199 32.054 32.600 -0.578 0.000 1.356 52 M HN 0.308 nan 8.290 nan 0.000 0.415 53 Q N -0.057 119.352 119.800 -0.653 0.000 2.046 53 Q HA -0.258 4.083 4.340 0.002 0.000 0.200 53 Q C 1.620 177.390 176.000 -0.384 0.000 0.975 53 Q CA 2.162 57.650 55.803 -0.525 0.000 0.836 53 Q CB -0.205 28.281 28.738 -0.421 0.000 0.896 53 Q HN 0.513 nan 8.270 nan 0.000 0.428 54 D N 0.290 120.411 120.400 -0.466 0.000 2.133 54 D HA -0.212 4.429 4.640 0.002 0.000 0.192 54 D C 1.823 177.959 176.300 -0.274 0.000 1.001 54 D CA 1.374 55.131 54.000 -0.406 0.000 0.844 54 D CB -0.292 40.189 40.800 -0.533 0.000 0.944 54 D HN 0.359 nan 8.370 nan 0.000 0.447 55 L N -0.336 120.724 121.223 -0.271 0.000 2.275 55 L HA -0.101 4.241 4.340 0.002 0.000 0.215 55 L C 1.897 178.661 176.870 -0.176 0.000 1.119 55 L CA 1.116 55.834 54.840 -0.202 0.000 0.790 55 L CB -0.303 41.634 42.059 -0.202 0.000 0.919 55 L HN 0.088 nan 8.230 nan 0.000 0.443 56 D N -0.128 120.153 120.400 -0.197 0.000 2.240 56 D HA -0.082 4.559 4.640 0.002 0.000 0.206 56 D C 2.285 178.511 176.300 -0.122 0.000 0.963 56 D CA 0.742 54.648 54.000 -0.156 0.000 0.863 56 D CB 0.277 40.975 40.800 -0.171 0.000 0.973 56 D HN 0.056 nan 8.370 nan 0.000 0.501 57 R N 0.124 120.544 120.500 -0.133 0.000 2.090 57 R HA 0.054 4.395 4.340 0.002 0.000 0.228 57 R C 1.615 177.865 176.300 -0.084 0.000 1.110 57 R CA 0.906 56.947 56.100 -0.099 0.000 0.973 57 R CB 0.010 30.247 30.300 -0.106 0.000 0.869 57 R HN 0.117 nan 8.270 nan 0.000 0.440 58 K N 0.268 120.610 120.400 -0.098 0.000 2.569 58 K HA 0.070 4.391 4.320 0.002 0.000 0.193 58 K C 0.391 176.951 176.600 -0.068 0.000 1.026 58 K CA 0.449 56.689 56.287 -0.078 0.000 1.093 58 K CB 0.362 32.811 32.500 -0.084 0.000 0.849 58 K HN 0.322 nan 8.250 nan 0.000 0.509 59 G N 2.135 110.892 108.800 -0.072 0.000 2.351 59 G HA2 -0.280 3.682 3.960 0.002 0.000 0.297 59 G HA3 -0.280 3.682 3.960 0.002 0.000 0.297 59 G C -0.348 174.514 174.900 -0.063 0.000 1.054 59 G CA 0.281 45.344 45.100 -0.061 0.000 1.123 59 G HN 0.407 nan 8.290 nan 0.000 0.512 60 Q N -0.974 118.779 119.800 -0.078 0.000 3.348 60 Q HA 0.784 5.125 4.340 0.002 0.000 0.330 60 Q C 0.237 176.185 176.000 -0.087 0.000 0.928 60 Q CA -0.299 55.458 55.803 -0.075 0.000 0.823 60 Q CB 1.243 29.934 28.738 -0.078 0.000 1.774 60 Q HN 0.797 nan 8.270 nan 0.000 0.433 61 S N -0.579 115.067 115.700 -0.090 0.000 2.566 61 S HA 0.681 5.152 4.470 0.002 0.000 0.298 61 S C -0.805 173.716 174.600 -0.133 0.000 1.083 61 S CA -0.707 57.432 58.200 -0.102 0.000 0.978 61 S CB 1.602 64.756 63.200 -0.076 0.000 1.073 61 S HN 0.265 nan 8.310 nan 0.000 0.491 62 V N 3.579 123.393 119.914 -0.167 0.000 2.293 62 V HA 0.541 4.662 4.120 0.002 0.000 0.275 62 V C -0.903 175.032 176.094 -0.265 0.000 1.021 62 V CA -0.375 61.790 62.300 -0.224 0.000 0.815 62 V CB 0.101 31.763 31.823 -0.267 0.000 1.025 62 V HN 1.045 nan 8.190 nan 0.000 0.448 63 D N 3.319 123.566 120.400 -0.255 0.000 2.609 63 D HA 0.279 4.921 4.640 0.002 0.000 0.239 63 D C 0.621 176.760 176.300 -0.268 0.000 1.229 63 D CA -0.780 53.017 54.000 -0.338 0.000 0.808 63 D CB 1.271 42.015 40.800 -0.093 0.000 1.448 63 D HN 0.101 nan 8.370 nan 0.000 0.433 64 F N 0.633 120.488 119.950 -0.160 0.000 2.045 64 F HA -0.257 4.270 4.527 0.001 0.000 0.297 64 F C 2.577 178.313 175.800 -0.108 0.000 1.114 64 F CA 2.018 59.858 58.000 -0.267 0.000 1.207 64 F CB -2.067 36.789 39.000 -0.241 0.000 0.964 64 F HN 0.355 nan 8.300 nan 0.000 0.486 65 T N -0.779 113.979 114.554 0.339 0.000 2.624 65 T HA -0.316 4.035 4.350 0.002 0.000 0.268 65 T C 2.196 176.960 174.700 0.107 0.000 1.041 65 T CA 2.102 64.341 62.100 0.231 0.000 1.159 65 T CB -0.865 68.108 68.868 0.175 0.000 0.863 65 T HN 0.387 nan 8.240 nan 0.000 0.434 66 S N 0.308 116.028 115.700 0.033 0.000 2.357 66 S HA 0.008 4.479 4.470 0.002 0.000 0.221 66 S C 2.094 176.664 174.600 -0.051 0.000 1.031 66 S CA 0.684 58.870 58.200 -0.022 0.000 0.982 66 S CB -0.510 62.652 63.200 -0.062 0.000 0.853 66 S HN 0.461 nan 8.310 nan 0.000 0.458 67 I N 1.756 122.267 120.570 -0.098 0.000 2.127 67 I HA -0.191 3.980 4.170 0.002 0.000 0.241 67 I C 2.805 178.880 176.117 -0.069 0.000 1.075 67 I CA 1.380 62.604 61.300 -0.127 0.000 1.334 67 I CB -0.600 37.276 38.000 -0.206 0.000 1.040 67 I HN 0.385 nan 8.210 nan 0.000 0.405 68 A N 0.517 123.315 122.820 -0.037 0.000 2.067 68 A HA -0.040 4.281 4.320 0.002 0.000 0.219 68 A C 2.481 180.105 177.584 0.067 0.000 1.158 68 A CA 1.546 53.611 52.037 0.046 0.000 0.661 68 A CB -0.607 18.503 19.000 0.184 0.000 0.801 68 A HN 0.459 nan 8.150 nan 0.000 0.452 69 A N 0.069 122.918 122.820 0.049 0.000 1.898 69 A HA -0.033 4.288 4.320 0.002 0.000 0.216 69 A C 2.115 179.707 177.584 0.013 0.000 1.181 69 A CA 1.861 53.920 52.037 0.036 0.000 0.620 69 A CB -0.380 18.636 19.000 0.027 0.000 0.819 69 A HN 0.498 nan 8.150 nan 0.000 0.442 70 R N 0.781 121.275 120.500 -0.009 0.000 2.127 70 R HA -0.083 4.258 4.340 0.002 0.000 0.219 70 R C 0.833 177.133 176.300 0.001 0.000 1.133 70 R CA 2.184 58.273 56.100 -0.019 0.000 0.890 70 R CB -1.321 28.948 30.300 -0.051 0.000 0.804 70 R HN 0.471 nan 8.270 nan 0.000 0.443 71 V N 0.090 120.007 119.914 0.005 0.000 2.242 71 V HA 0.332 4.453 4.120 0.002 0.000 0.242 71 V C 1.310 177.426 176.094 0.036 0.000 1.240 71 V CA 0.081 62.397 62.300 0.026 0.000 1.211 71 V CB -0.360 31.484 31.823 0.035 0.000 1.338 71 V HN 0.525 nan 8.190 nan 0.000 0.499 72 G N 2.847 111.669 108.800 0.037 0.000 2.434 72 G HA2 -0.201 3.760 3.960 0.002 0.000 0.214 72 G HA3 -0.201 3.760 3.960 0.002 0.000 0.214 72 G C 1.213 176.142 174.900 0.047 0.000 1.202 72 G CA 0.880 46.007 45.100 0.045 0.000 0.788 72 G HN 0.675 nan 8.290 nan 0.000 0.539 73 E N 0.224 120.449 120.200 0.040 0.000 2.216 73 E HA 0.007 4.358 4.350 0.002 0.000 0.192 73 E C 1.263 177.889 176.600 0.043 0.000 0.988 73 E CA 0.452 56.876 56.400 0.039 0.000 0.834 73 E CB 0.041 29.760 29.700 0.032 0.000 0.772 73 E HN 0.316 nan 8.360 nan 0.000 0.479 74 K N 0.704 121.132 120.400 0.047 0.000 2.675 74 K HA 0.081 4.402 4.320 0.002 0.000 0.213 74 K C 0.982 177.616 176.600 0.057 0.000 1.074 74 K CA -0.314 56.004 56.287 0.052 0.000 1.172 74 K CB 0.527 33.060 32.500 0.055 0.000 0.927 74 K HN 0.054 nan 8.250 nan 0.000 0.471 75 L N 2.095 123.354 121.223 0.060 0.000 2.109 75 L HA -0.013 4.328 4.340 0.002 0.000 0.207 75 L C -1.147 175.768 176.870 0.076 0.000 1.086 75 L CA 1.425 56.306 54.840 0.067 0.000 0.760 75 L CB -0.505 41.608 42.059 0.089 0.000 0.910 75 L HN 0.099 nan 8.230 nan 0.000 0.437 76 P HA -0.219 nan 4.420 nan 0.000 0.219 76 P C 1.031 178.372 177.300 0.069 0.000 1.146 76 P CA 1.357 64.499 63.100 0.071 0.000 0.808 76 P CB -0.127 31.607 31.700 0.055 0.000 0.779 77 Q N -0.954 118.887 119.800 0.068 0.000 2.515 77 Q HA 0.025 4.366 4.340 0.002 0.000 0.212 77 Q C 0.833 176.891 176.000 0.098 0.000 0.970 77 Q CA 0.434 56.282 55.803 0.075 0.000 0.941 77 Q CB -0.257 28.525 28.738 0.073 0.000 0.998 77 Q HN 0.264 nan 8.270 nan 0.000 0.518 78 L N -1.133 120.149 121.223 0.099 0.000 2.910 78 L HA 0.281 4.622 4.340 0.002 0.000 0.252 78 L C 0.985 177.975 176.870 0.199 0.000 1.195 78 L CA 0.399 55.310 54.840 0.117 0.000 1.003 78 L CB 0.709 42.798 42.059 0.049 0.000 1.328 78 L HN 0.194 nan 8.230 nan 0.000 0.540 79 G N -1.261 107.635 108.800 0.160 0.000 2.141 79 G HA2 -0.018 3.943 3.960 0.002 0.000 0.242 79 G HA3 -0.018 3.943 3.960 0.002 0.000 0.242 79 G C 0.780 175.774 174.900 0.158 0.000 0.982 79 G CA 0.076 45.259 45.100 0.138 0.000 0.662 79 G HN 0.917 nan 8.290 nan 0.000 0.527 80 G N -1.924 106.960 108.800 0.141 0.000 2.846 80 G HA2 0.038 3.999 3.960 0.002 0.000 0.660 80 G HA3 0.038 3.999 3.960 0.002 0.000 0.660 80 G C 0.465 175.486 174.900 0.201 0.000 1.464 80 G CA 0.095 45.289 45.100 0.157 0.000 0.891 80 G HN 1.332 nan 8.290 nan 0.000 0.552 81 F N 1.665 121.666 119.950 0.085 0.000 2.171 81 F HA 0.052 4.580 4.527 0.001 0.000 0.300 81 F C 2.677 178.537 175.800 0.100 0.000 1.090 81 F CA 2.610 60.661 58.000 0.085 0.000 1.293 81 F CB -0.271 38.762 39.000 0.056 0.000 1.013 81 F HN 0.713 nan 8.300 nan 0.000 0.486 82 G N -0.954 108.081 108.800 0.392 0.000 2.485 82 G HA2 -0.358 3.603 3.960 0.002 0.000 0.221 82 G HA3 -0.358 3.603 3.960 0.002 0.000 0.221 82 G C 1.402 176.470 174.900 0.281 0.000 1.115 82 G CA 1.049 46.322 45.100 0.290 0.000 0.751 82 G HN 0.466 nan 8.290 nan 0.000 0.567 83 Y N 1.013 121.365 120.300 0.087 0.000 2.206 83 Y HA 0.139 4.693 4.550 0.007 0.000 0.292 83 Y C 2.612 178.518 175.900 0.010 0.000 1.123 83 Y CA 0.474 58.597 58.100 0.038 0.000 1.142 83 Y CB -0.565 37.904 38.460 0.016 0.000 1.006 83 Y HN 0.113 nan 8.280 nan 0.000 0.518 84 L N -0.307 120.858 121.223 -0.097 0.000 2.021 84 L HA -0.331 4.010 4.340 0.002 0.000 0.215 84 L C 2.441 179.301 176.870 -0.016 0.000 1.074 84 L CA 2.404 57.111 54.840 -0.221 0.000 0.760 84 L CB -1.364 40.503 42.059 -0.319 0.000 0.889 84 L HN 0.307 nan 8.230 nan 0.000 0.433 85 T N -2.924 111.712 114.554 0.136 0.000 2.746 85 T HA -0.274 4.077 4.350 0.002 0.000 0.267 85 T C 1.658 176.429 174.700 0.119 0.000 1.039 85 T CA 1.501 63.717 62.100 0.195 0.000 1.142 85 T CB -0.386 68.602 68.868 0.199 0.000 0.866 85 T HN 0.396 nan 8.240 nan 0.000 0.444 86 E N 0.930 121.191 120.200 0.102 0.000 2.077 86 E HA -0.089 4.262 4.350 0.002 0.000 0.193 86 E C 2.184 178.801 176.600 0.028 0.000 0.989 86 E CA 0.883 57.344 56.400 0.101 0.000 0.800 86 E CB -0.302 29.526 29.700 0.212 0.000 0.746 86 E HN 0.536 nan 8.360 nan 0.000 0.452 87 L N 0.343 121.498 121.223 -0.115 0.000 2.017 87 L HA -0.183 4.158 4.340 0.002 0.000 0.208 87 L C 2.671 179.498 176.870 -0.070 0.000 1.073 87 L CA 1.209 55.942 54.840 -0.178 0.000 0.745 87 L CB -0.485 41.329 42.059 -0.408 0.000 0.894 87 L HN 0.210 nan 8.230 nan 0.000 0.432 88 A N -0.117 122.693 122.820 -0.016 0.000 1.940 88 A HA -0.185 4.136 4.320 0.002 0.000 0.219 88 A C 2.440 180.062 177.584 0.065 0.000 1.176 88 A CA 1.834 53.906 52.037 0.057 0.000 0.631 88 A CB -0.686 18.475 19.000 0.269 0.000 0.814 88 A HN 0.426 nan 8.150 nan 0.000 0.446 89 A N -1.269 121.591 122.820 0.066 0.000 2.067 89 A HA 0.061 4.382 4.320 0.002 0.000 0.217 89 A C 2.327 179.940 177.584 0.049 0.000 1.156 89 A CA 1.639 53.711 52.037 0.058 0.000 0.683 89 A CB -0.628 18.408 19.000 0.059 0.000 0.808 89 A HN 0.506 nan 8.150 nan 0.000 0.455 90 S N -0.473 115.252 115.700 0.042 0.000 2.402 90 S HA -0.014 4.457 4.470 0.002 0.000 0.229 90 S C 0.712 175.338 174.600 0.044 0.000 1.021 90 S CA 0.652 58.879 58.200 0.046 0.000 0.974 90 S CB -0.409 62.816 63.200 0.041 0.000 0.800 90 S HN 0.219 nan 8.310 nan 0.000 0.484 91 V N 2.727 122.663 119.914 0.037 0.000 2.415 91 V HA 0.343 4.464 4.120 0.002 0.000 0.267 91 V C 1.288 177.414 176.094 0.054 0.000 1.042 91 V CA 0.151 62.479 62.300 0.047 0.000 1.000 91 V CB 0.295 32.141 31.823 0.039 0.000 1.015 91 V HN 0.457 nan 8.190 nan 0.000 0.478 92 A N 4.304 127.164 122.820 0.066 0.000 1.854 92 A HA 0.113 4.434 4.320 0.002 0.000 0.214 92 A C 1.265 178.883 177.584 0.058 0.000 1.192 92 A CA 1.273 53.346 52.037 0.060 0.000 0.611 92 A CB 0.031 19.070 19.000 0.064 0.000 0.832 92 A HN 0.761 nan 8.150 nan 0.000 0.442 93 S N -1.404 114.339 115.700 0.072 0.000 2.614 93 S HA 0.370 4.841 4.470 0.002 0.000 0.275 93 S C 0.303 174.956 174.600 0.088 0.000 1.161 93 S CA 0.185 58.425 58.200 0.066 0.000 0.969 93 S CB 1.230 64.466 63.200 0.061 0.000 1.059 93 S HN 0.670 nan 8.310 nan 0.000 0.482 94 T N 1.959 116.553 114.554 0.067 0.000 3.650 94 T HA 0.037 4.388 4.350 0.002 0.000 0.254 94 T C 1.186 175.961 174.700 0.125 0.000 1.130 94 T CA 0.769 62.917 62.100 0.081 0.000 0.984 94 T CB -0.805 68.056 68.868 -0.012 0.000 1.039 94 T HN 0.545 nan 8.240 nan 0.000 0.586 95 T N 1.766 116.390 114.554 0.117 0.000 2.978 95 T HA -0.040 4.311 4.350 0.002 0.000 0.262 95 T C 2.221 176.994 174.700 0.121 0.000 1.063 95 T CA 1.403 63.566 62.100 0.106 0.000 1.140 95 T CB -0.345 68.568 68.868 0.074 0.000 0.886 95 T HN 0.774 nan 8.240 nan 0.000 0.470 96 T N 0.122 114.760 114.554 0.140 0.000 3.148 96 T HA 0.098 4.449 4.350 0.002 0.000 0.253 96 T C 1.590 176.375 174.700 0.141 0.000 1.134 96 T CA -0.188 61.958 62.100 0.078 0.000 1.051 96 T CB -0.744 68.159 68.868 0.057 0.000 0.959 96 T HN 0.211 nan 8.240 nan 0.000 0.525 97 F N 3.075 123.082 119.950 0.096 0.000 2.087 97 F HA -0.155 4.373 4.527 0.001 0.000 0.299 97 F C 2.080 177.927 175.800 0.077 0.000 1.100 97 F CA 1.440 59.506 58.000 0.110 0.000 1.226 97 F CB -0.290 38.752 39.000 0.071 0.000 0.983 97 F HN 0.009 nan 8.300 nan 0.000 0.479 98 K N 0.110 120.457 120.400 -0.088 0.000 1.978 98 K HA -0.292 4.029 4.320 0.002 0.000 0.214 98 K C 2.148 178.634 176.600 -0.190 0.000 1.049 98 K CA 1.974 58.146 56.287 -0.192 0.000 0.939 98 K CB -1.013 31.461 32.500 -0.044 0.000 0.721 98 K HN 0.484 nan 8.250 nan 0.000 0.441 99 Q N 0.189 119.901 119.800 -0.146 0.000 2.096 99 Q HA -0.234 4.107 4.340 0.002 0.000 0.208 99 Q C 2.117 178.002 176.000 -0.192 0.000 0.993 99 Q CA 1.640 57.333 55.803 -0.184 0.000 0.862 99 Q CB -0.034 28.551 28.738 -0.254 0.000 0.915 99 Q HN 0.428 nan 8.270 nan 0.000 0.416 100 H N -0.991 118.035 119.070 -0.074 0.000 2.363 100 H HA -0.092 4.466 4.556 0.003 0.000 0.301 100 H C 2.269 177.513 175.328 -0.139 0.000 1.074 100 H CA 1.184 57.193 56.048 -0.065 0.000 1.354 100 H CB -0.710 29.048 29.762 -0.006 0.000 1.397 100 H HN 0.393 nan 8.280 nan 0.000 0.516 101 c N 1.251 119.741 118.600 -0.184 0.000 2.430 101 c HA -0.085 4.486 4.570 0.002 0.000 0.288 101 c C 2.741 176.727 174.090 -0.172 0.000 1.448 101 c CA 1.017 57.166 56.329 -0.301 0.000 1.784 101 c CB -0.934 41.173 42.510 -0.671 0.000 1.776 101 c HN 0.556 nan 8.230 nan 0.000 0.547 102 Q N -0.796 118.939 119.800 -0.109 0.000 2.226 102 Q HA -0.075 4.266 4.340 0.002 0.000 0.199 102 Q C 2.114 178.130 176.000 0.028 0.000 0.945 102 Q CA 1.540 57.318 55.803 -0.042 0.000 0.861 102 Q CB -0.066 28.646 28.738 -0.044 0.000 0.953 102 Q HN 0.600 nan 8.270 nan 0.000 0.490 103 T N 0.584 115.166 114.554 0.047 0.000 2.720 103 T HA -0.128 4.223 4.350 0.002 0.000 0.268 103 T C 1.843 176.629 174.700 0.144 0.000 1.037 103 T CA 1.429 63.607 62.100 0.130 0.000 1.144 103 T CB -0.248 68.700 68.868 0.133 0.000 0.864 103 T HN 0.080 nan 8.240 nan 0.000 0.444 104 V N 1.094 121.029 119.914 0.034 0.000 2.407 104 V HA -0.162 3.959 4.120 0.002 0.000 0.248 104 V C 2.694 178.831 176.094 0.072 0.000 1.055 104 V CA 1.954 64.232 62.300 -0.037 0.000 1.049 104 V CB -0.627 31.077 31.823 -0.198 0.000 0.662 104 V HN 0.490 nan 8.190 nan 0.000 0.455 105 S N -0.943 114.808 115.700 0.085 0.000 2.362 105 S HA -0.163 4.308 4.470 0.002 0.000 0.221 105 S C 1.936 176.672 174.600 0.226 0.000 1.032 105 S CA 1.414 59.725 58.200 0.185 0.000 0.973 105 S CB -0.163 63.093 63.200 0.094 0.000 0.849 105 S HN 0.690 nan 8.310 nan 0.000 0.465 106 E N -0.374 119.924 120.200 0.162 0.000 2.049 106 E HA -0.199 4.152 4.350 0.002 0.000 0.198 106 E C 1.802 178.459 176.600 0.094 0.000 1.007 106 E CA 1.743 58.208 56.400 0.108 0.000 0.809 106 E CB -0.345 29.404 29.700 0.083 0.000 0.749 106 E HN 0.627 nan 8.360 nan 0.000 0.450 107 Y N -0.482 119.844 120.300 0.043 0.000 2.315 107 Y HA -0.222 4.328 4.550 0.001 0.000 0.288 107 Y C 1.997 177.918 175.900 0.034 0.000 1.154 107 Y CA 1.211 59.328 58.100 0.027 0.000 1.229 107 Y CB -0.243 38.234 38.460 0.028 0.000 0.980 107 Y HN 0.134 nan 8.280 nan 0.000 0.540 108 F N 0.787 120.767 119.950 0.050 0.000 2.113 108 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 108 F C 2.098 177.841 175.800 -0.096 0.000 1.103 108 F CA 1.612 59.560 58.000 -0.086 0.000 1.248 108 F CB -0.611 38.249 39.000 -0.232 0.000 0.999 108 F HN 0.018 nan 8.300 nan 0.000 0.475 109 Q N 0.435 120.106 119.800 -0.216 0.000 2.061 109 Q HA -0.261 4.080 4.340 0.002 0.000 0.204 109 Q C 2.292 178.127 176.000 -0.275 0.000 0.984 109 Q CA 2.121 57.742 55.803 -0.304 0.000 0.846 109 Q CB -0.446 28.228 28.738 -0.107 0.000 0.902 109 Q HN 0.448 nan 8.270 nan 0.000 0.421 110 K N 1.111 121.394 120.400 -0.195 0.000 2.063 110 K HA -0.204 4.117 4.320 0.002 0.000 0.208 110 K C 2.023 178.519 176.600 -0.173 0.000 1.048 110 K CA 1.362 57.537 56.287 -0.186 0.000 0.928 110 K CB 0.043 32.403 32.500 -0.235 0.000 0.713 110 K HN 0.070 nan 8.250 nan 0.000 0.442 111 R N 0.226 120.620 120.500 -0.176 0.000 2.092 111 R HA -0.103 4.238 4.340 0.002 0.000 0.231 111 R C 2.358 178.533 176.300 -0.208 0.000 1.119 111 R CA 1.620 57.632 56.100 -0.147 0.000 0.970 111 R CB -0.088 30.158 30.300 -0.091 0.000 0.864 111 R HN 0.144 nan 8.270 nan 0.000 0.440 112 K N 0.169 120.359 120.400 -0.350 0.000 2.186 112 K HA 0.066 4.387 4.320 0.002 0.000 0.202 112 K C 1.979 178.452 176.600 -0.212 0.000 1.052 112 K CA 0.729 56.822 56.287 -0.323 0.000 0.965 112 K CB 0.120 32.310 32.500 -0.516 0.000 0.746 112 K HN 0.119 nan 8.250 nan 0.000 0.457 113 A N 1.457 124.156 122.820 -0.201 0.000 1.883 113 A HA -0.176 4.145 4.320 0.002 0.000 0.217 113 A C 2.013 179.533 177.584 -0.107 0.000 1.186 113 A CA 1.596 53.550 52.037 -0.139 0.000 0.624 113 A CB -0.647 18.276 19.000 -0.130 0.000 0.822 113 A HN 0.307 nan 8.150 nan 0.000 0.444 114 I N -0.926 119.581 120.570 -0.105 0.000 2.202 114 I HA -0.199 3.972 4.170 0.002 0.000 0.242 114 I C 2.764 178.838 176.117 -0.072 0.000 1.091 114 I CA 1.470 62.723 61.300 -0.079 0.000 1.368 114 I CB -0.426 37.532 38.000 -0.071 0.000 1.058 114 I HN 0.384 nan 8.210 nan 0.000 0.410 115 S N 0.809 116.458 115.700 -0.085 0.000 2.400 115 S HA -0.179 4.292 4.470 0.002 0.000 0.232 115 S C 1.912 176.474 174.600 -0.064 0.000 1.025 115 S CA 1.351 59.508 58.200 -0.072 0.000 0.993 115 S CB -0.241 62.908 63.200 -0.085 0.000 0.808 115 S HN 0.347 nan 8.310 nan 0.000 0.478 116 I N 0.741 121.267 120.570 -0.074 0.000 3.603 116 I HA 0.348 4.519 4.170 0.002 0.000 0.297 116 I C 1.872 177.959 176.117 -0.049 0.000 1.269 116 I CA 0.440 61.705 61.300 -0.059 0.000 1.361 116 I CB -0.361 37.599 38.000 -0.065 0.000 1.063 116 I HN 0.274 nan 8.210 nan 0.000 0.448 117 A N 0.378 123.167 122.820 -0.053 0.000 1.850 117 A HA -0.150 4.171 4.320 0.002 0.000 0.212 117 A C 2.083 179.645 177.584 -0.036 0.000 1.208 117 A CA 1.114 53.125 52.037 -0.044 0.000 0.609 117 A CB -0.729 18.242 19.000 -0.048 0.000 0.860 117 A HN 0.584 nan 8.150 nan 0.000 0.448 118 Q N -0.610 119.168 119.800 -0.037 0.000 2.541 118 Q HA -0.147 4.194 4.340 0.002 0.000 0.215 118 Q C 1.627 177.610 176.000 -0.027 0.000 0.977 118 Q CA 1.425 57.210 55.803 -0.030 0.000 0.934 118 Q CB -0.196 28.524 28.738 -0.030 0.000 0.988 118 Q HN 0.646 nan 8.270 nan 0.000 0.521 119 Q N 1.390 121.172 119.800 -0.030 0.000 2.062 119 Q HA -0.005 4.336 4.340 0.002 0.000 0.196 119 Q C 1.877 177.864 176.000 -0.022 0.000 0.967 119 Q CA 1.363 57.150 55.803 -0.026 0.000 0.832 119 Q CB -0.022 28.699 28.738 -0.029 0.000 0.899 119 Q HN 0.558 nan 8.270 nan 0.000 0.442 120 I N 0.194 120.751 120.570 -0.023 0.000 2.127 120 I HA -0.311 3.860 4.170 0.002 0.000 0.241 120 I C 2.127 178.233 176.117 -0.017 0.000 1.075 120 I CA 1.276 62.565 61.300 -0.019 0.000 1.334 120 I CB -0.587 37.401 38.000 -0.021 0.000 1.040 120 I HN 0.230 nan 8.210 nan 0.000 0.405 121 I N 0.828 121.388 120.570 -0.018 0.000 2.113 121 I HA -0.333 3.838 4.170 0.002 0.000 0.242 121 I C 2.544 178.653 176.117 -0.014 0.000 1.064 121 I CA 1.860 63.150 61.300 -0.016 0.000 1.320 121 I CB -0.585 37.405 38.000 -0.017 0.000 1.028 121 I HN 0.302 nan 8.210 nan 0.000 0.406 122 E N 0.440 120.631 120.200 -0.015 0.000 2.150 122 E HA -0.166 4.185 4.350 0.002 0.000 0.193 122 E C 1.957 178.550 176.600 -0.011 0.000 0.985 122 E CA 0.665 57.057 56.400 -0.013 0.000 0.814 122 E CB -0.082 29.610 29.700 -0.013 0.000 0.752 122 E HN 0.446 nan 8.360 nan 0.000 0.466 123 N N 0.451 119.144 118.700 -0.012 0.000 2.106 123 N HA -0.121 4.620 4.740 0.002 0.000 0.188 123 N C 1.987 177.492 175.510 -0.009 0.000 1.029 123 N CA 0.869 53.913 53.050 -0.010 0.000 0.848 123 N CB -0.122 38.359 38.487 -0.011 0.000 1.007 123 N HN 0.001 nan 8.380 nan 0.000 0.423 124 V N 1.605 121.513 119.914 -0.010 0.000 2.233 124 V HA -0.216 3.905 4.120 0.002 0.000 0.247 124 V C 0.928 177.017 176.094 -0.008 0.000 1.050 124 V CA 1.751 64.046 62.300 -0.009 0.000 1.010 124 V CB -0.638 31.179 31.823 -0.010 0.000 0.637 124 V HN 0.525 nan 8.190 nan 0.000 0.444 133 K N 4.193 124.591 120.400 -0.004 0.000 2.368 133 K HA 0.648 4.970 4.320 0.002 0.000 0.282 133 K C -1.512 175.086 176.600 -0.005 0.000 1.035 133 K CA -0.667 55.618 56.287 -0.004 0.000 0.973 133 K CB 0.281 32.779 32.500 -0.003 0.000 0.957 133 K HN 0.983 nan 8.250 nan 0.000 0.474 134 P HA 0.116 nan 4.420 nan 0.000 0.269 134 P C 0.073 177.370 177.300 -0.006 0.000 1.601 134 P CA 0.169 63.265 63.100 -0.006 0.000 0.831 134 P CB -0.349 31.347 31.700 -0.007 0.000 1.688 135 I N 0.261 120.827 120.570 -0.005 0.000 2.512 135 I HA -0.157 4.015 4.170 0.002 0.000 0.247 135 I C 2.629 178.743 176.117 -0.005 0.000 1.094 135 I CA 0.687 61.984 61.300 -0.005 0.000 1.427 135 I CB -0.645 37.353 38.000 -0.004 0.000 1.149 135 I HN 0.046 nan 8.210 nan 0.000 0.438 136 Q N 1.189 120.987 119.800 -0.004 0.000 2.364 136 Q HA -0.181 4.160 4.340 0.002 0.000 0.209 136 Q C 1.459 177.456 176.000 -0.005 0.000 0.977 136 Q CA 1.151 56.952 55.803 -0.004 0.000 0.885 136 Q CB -0.185 28.552 28.738 -0.003 0.000 0.941 136 Q HN 0.431 nan 8.270 nan 0.000 0.464 137 E N 1.791 121.987 120.200 -0.006 0.000 2.001 137 E HA -0.124 4.227 4.350 0.002 0.000 0.193 137 E C 2.221 178.816 176.600 -0.009 0.000 0.994 137 E CA 1.387 57.782 56.400 -0.008 0.000 0.815 137 E CB -0.773 28.922 29.700 -0.009 0.000 0.770 137 E HN 0.493 nan 8.360 nan 0.000 0.453 138 A N 1.319 124.133 122.820 -0.009 0.000 2.042 138 A HA -0.185 4.136 4.320 0.002 0.000 0.222 138 A C 2.581 180.160 177.584 -0.009 0.000 1.167 138 A CA 1.781 53.812 52.037 -0.010 0.000 0.649 138 A CB -0.682 18.312 19.000 -0.009 0.000 0.809 138 A HN 0.135 nan 8.150 nan 0.000 0.457 139 V N -1.226 118.684 119.914 -0.007 0.000 2.302 139 V HA -0.136 3.986 4.120 0.002 0.000 0.243 139 V C 2.724 178.815 176.094 -0.005 0.000 1.036 139 V CA 2.122 64.419 62.300 -0.005 0.000 1.020 139 V CB -0.666 31.154 31.823 -0.004 0.000 0.657 139 V HN 0.635 nan 8.190 nan 0.000 0.453 140 S N -0.327 115.370 115.700 -0.006 0.000 2.383 140 S HA -0.157 4.314 4.470 0.002 0.000 0.227 140 S C 1.794 176.389 174.600 -0.009 0.000 1.026 140 S CA 1.149 59.346 58.200 -0.005 0.000 0.981 140 S CB -0.259 62.938 63.200 -0.004 0.000 0.818 140 S HN 0.634 nan 8.310 nan 0.000 0.472 141 E N 0.605 120.798 120.200 -0.012 0.000 2.511 141 E HA 0.042 4.393 4.350 0.002 0.000 0.196 141 E C 1.551 178.140 176.600 -0.018 0.000 1.066 141 E CA 0.141 56.531 56.400 -0.017 0.000 0.871 141 E CB -0.109 29.580 29.700 -0.019 0.000 0.863 141 E HN 0.428 nan 8.360 nan 0.000 0.520 142 L N -0.232 120.983 121.223 -0.013 0.000 2.221 142 L HA 0.083 4.424 4.340 0.002 0.000 0.202 142 L C 2.200 179.064 176.870 -0.010 0.000 1.074 142 L CA 0.767 55.600 54.840 -0.012 0.000 0.795 142 L CB -0.165 41.889 42.059 -0.009 0.000 0.960 142 L HN -0.009 nan 8.230 nan 0.000 0.458 143 M N -0.235 119.361 119.600 -0.006 0.000 2.117 143 M HA -0.205 4.276 4.480 0.002 0.000 0.262 143 M C 2.004 178.302 176.300 -0.003 0.000 1.065 143 M CA 1.701 57.000 55.300 -0.002 0.000 1.114 143 M CB -0.176 32.425 32.600 0.002 0.000 1.361 143 M HN 0.197 nan 8.290 nan 0.000 0.408 144 E N -0.247 119.948 120.200 -0.008 0.000 2.047 144 E HA -0.110 4.241 4.350 0.002 0.000 0.191 144 E C 1.882 178.468 176.600 -0.023 0.000 0.987 144 E CA 1.588 57.980 56.400 -0.013 0.000 0.799 144 E CB -0.285 29.403 29.700 -0.020 0.000 0.752 144 E HN 0.542 nan 8.360 nan 0.000 0.449 145 I N 1.093 121.646 120.570 -0.028 0.000 2.454 145 I HA -0.242 3.929 4.170 0.002 0.000 0.254 145 I C 1.761 177.863 176.117 -0.025 0.000 1.156 145 I CA 1.165 62.444 61.300 -0.035 0.000 1.433 145 I CB -0.307 37.673 38.000 -0.034 0.000 1.082 145 I HN 0.185 nan 8.210 nan 0.000 0.432 146 E N 1.231 121.423 120.200 -0.013 0.000 2.122 146 E HA 0.013 4.364 4.350 0.002 0.000 0.190 146 E C 1.775 178.378 176.600 0.005 0.000 0.977 146 E CA 0.701 57.098 56.400 -0.005 0.000 0.820 146 E CB -0.052 29.648 29.700 -0.001 0.000 0.770 146 E HN 0.377 nan 8.360 nan 0.000 0.462 147 A N 1.536 124.360 122.820 0.007 0.000 2.233 147 A HA 0.052 4.373 4.320 0.002 0.000 0.230 147 A C 0.436 178.037 177.584 0.029 0.000 1.347 147 A CA 0.283 52.333 52.037 0.022 0.000 1.087 147 A CB -0.284 18.731 19.000 0.025 0.000 0.871 147 A HN -0.048 nan 8.150 nan 0.000 0.519 148 S N -0.833 114.877 115.700 0.016 0.000 2.112 148 S HA 0.512 4.984 4.470 0.002 0.000 0.151 148 S C 0.880 175.500 174.600 0.032 0.000 1.723 148 S CA 0.031 58.241 58.200 0.017 0.000 1.263 148 S CB 0.793 63.963 63.200 -0.050 0.000 1.194 148 S HN 0.714 nan 8.310 nan 0.000 0.419 149 G N 1.007 109.843 108.800 0.060 0.000 2.316 149 G HA2 0.057 4.018 3.960 0.002 0.000 0.196 149 G HA3 0.057 4.018 3.960 0.002 0.000 0.196 149 G C 0.438 175.380 174.900 0.070 0.000 1.478 149 G CA -0.141 44.992 45.100 0.054 0.000 0.595 149 G HN 0.554 nan 8.290 nan 0.000 1.111 150 T N -0.165 114.435 114.554 0.077 0.000 2.825 150 T HA 0.491 4.842 4.350 0.002 0.000 0.270 150 T C -0.042 174.715 174.700 0.095 0.000 0.919 150 T CA 0.673 62.818 62.100 0.074 0.000 1.159 150 T CB 1.211 70.120 68.868 0.068 0.000 0.889 150 T HN 0.109 nan 8.240 nan 0.000 0.565 151 D N 1.443 121.888 120.400 0.075 0.000 2.042 151 D HA 0.124 4.765 4.640 0.002 0.000 0.351 151 D C 0.181 176.492 176.300 0.019 0.000 1.053 151 D CA -0.113 53.928 54.000 0.069 0.000 0.903 151 D CB 0.754 41.629 40.800 0.125 0.000 1.749 151 D HN 0.559 nan 8.370 nan 0.000 0.537 152 D N -0.276 120.136 120.400 0.020 0.000 3.435 152 D HA 0.227 4.868 4.640 0.002 0.000 0.209 152 D C -0.561 175.746 176.300 0.012 0.000 1.157 152 D CA -0.227 53.775 54.000 0.003 0.000 1.322 152 D CB 0.269 41.068 40.800 -0.002 0.000 0.924 152 D HN -0.184 nan 8.370 nan 0.000 0.180 153 D N 0.364 120.772 120.400 0.013 0.000 2.192 153 D HA 0.357 4.998 4.640 0.002 0.000 0.246 153 D C -0.330 175.981 176.300 0.018 0.000 1.042 153 D CA -0.251 53.758 54.000 0.017 0.000 0.847 153 D CB 2.241 43.051 40.800 0.016 0.000 1.186 153 D HN 0.152 nan 8.370 nan 0.000 0.461 154 D N 0.364 120.775 120.400 0.019 0.000 3.604 154 D HA 0.367 5.008 4.640 0.002 0.000 0.181 154 D C 0.250 176.561 176.300 0.017 0.000 1.161 154 D CA -0.303 53.709 54.000 0.019 0.000 1.302 154 D CB 0.285 41.097 40.800 0.021 0.000 1.058 154 D HN 0.391 nan 8.370 nan 0.000 0.348 155 G N -0.380 108.430 108.800 0.017 0.000 2.530 155 G HA2 0.567 4.528 3.960 0.002 0.000 0.316 155 G HA3 0.567 4.528 3.960 0.002 0.000 0.316 155 G C -0.594 174.314 174.900 0.014 0.000 1.298 155 G CA -0.026 45.083 45.100 0.015 0.000 0.948 155 G HN 0.241 nan 8.290 nan 0.000 0.486 156 S N 0.468 116.175 115.700 0.013 0.000 4.078 156 S HA 0.624 5.095 4.470 0.002 0.000 0.290 156 S C -0.009 174.598 174.600 0.010 0.000 1.069 156 S CA -0.090 58.117 58.200 0.012 0.000 1.246 156 S CB 0.833 64.041 63.200 0.013 0.000 1.659 156 S HN 0.692 nan 8.310 nan 0.000 0.624 157 I N 0.550 121.126 120.570 0.010 0.000 2.166 157 I HA -0.020 4.151 4.170 0.002 0.000 0.289 157 I C 0.095 176.218 176.117 0.009 0.000 0.792 157 I CA 1.045 62.350 61.300 0.009 0.000 2.457 157 I CB -1.108 36.895 38.000 0.006 0.000 1.897 157 I HN 0.747 nan 8.210 nan 0.000 0.429 158 D N 1.581 121.985 120.400 0.006 0.000 2.203 158 D HA -0.313 4.328 4.640 0.002 0.000 0.199 158 D C 1.549 177.856 176.300 0.012 0.000 0.997 158 D CA 1.884 55.887 54.000 0.006 0.000 0.863 158 D CB -0.479 40.322 40.800 0.001 0.000 0.928 158 D HN 0.442 nan 8.370 nan 0.000 0.458 159 E N 0.230 120.438 120.200 0.013 0.000 2.333 159 E HA -0.164 4.187 4.350 0.002 0.000 0.200 159 E C 1.707 178.319 176.600 0.021 0.000 1.010 159 E CA 1.324 57.734 56.400 0.017 0.000 0.841 159 E CB -0.381 29.329 29.700 0.016 0.000 0.757 159 E HN 0.477 nan 8.360 nan 0.000 0.508 160 A N -0.259 122.573 122.820 0.020 0.000 1.993 160 A HA 0.111 4.432 4.320 0.002 0.000 0.207 160 A C 1.910 179.512 177.584 0.030 0.000 1.224 160 A CA 0.248 52.299 52.037 0.023 0.000 0.749 160 A CB -0.395 18.617 19.000 0.019 0.000 0.884 160 A HN 0.323 nan 8.150 nan 0.000 0.467 161 L N 0.631 121.869 121.223 0.025 0.000 1.991 161 L HA -0.218 4.123 4.340 0.002 0.000 0.221 161 L C 2.528 179.435 176.870 0.061 0.000 1.079 161 L CA 2.766 57.624 54.840 0.029 0.000 0.778 161 L CB -1.025 41.038 42.059 0.007 0.000 0.893 161 L HN 0.316 nan 8.230 nan 0.000 0.437 162 V N -0.282 119.667 119.914 0.060 0.000 2.380 162 V HA -0.331 3.790 4.120 0.002 0.000 0.251 162 V C 2.450 178.618 176.094 0.123 0.000 1.063 162 V CA 2.702 65.065 62.300 0.106 0.000 1.055 162 V CB -0.486 31.381 31.823 0.072 0.000 0.657 162 V HN 0.681 nan 8.190 nan 0.000 0.455 163 T N -0.353 114.243 114.554 0.070 0.000 2.942 163 T HA -0.047 4.304 4.350 0.002 0.000 0.265 163 T C 1.815 176.540 174.700 0.042 0.000 1.062 163 T CA 1.386 63.512 62.100 0.043 0.000 1.139 163 T CB -0.159 68.724 68.868 0.024 0.000 0.883 163 T HN 0.409 nan 8.240 nan 0.000 0.468 164 V N 0.610 120.560 119.914 0.060 0.000 2.867 164 V HA -0.110 4.011 4.120 0.002 0.000 0.260 164 V C 1.871 178.027 176.094 0.104 0.000 1.099 164 V CA 1.251 63.585 62.300 0.056 0.000 1.122 164 V CB -0.780 31.073 31.823 0.050 0.000 0.708 164 V HN 0.535 nan 8.190 nan 0.000 0.490 165 Y N 0.563 120.851 120.300 -0.020 0.000 2.522 165 Y HA 0.149 4.700 4.550 0.002 0.000 0.277 165 Y C 2.292 178.179 175.900 -0.022 0.000 1.104 165 Y CA 0.746 58.834 58.100 -0.020 0.000 1.260 165 Y CB 0.122 38.573 38.460 -0.015 0.000 1.151 165 Y HN 0.255 nan 8.280 nan 0.000 0.539 166 E N 0.488 120.619 120.200 -0.115 0.000 2.118 166 E HA -0.228 4.123 4.350 0.002 0.000 0.195 166 E C 1.283 177.774 176.600 -0.182 0.000 0.992 166 E CA 1.686 57.974 56.400 -0.187 0.000 0.804 166 E CB -0.031 29.626 29.700 -0.071 0.000 0.741 166 E HN 0.630 nan 8.360 nan 0.000 0.458 167 E N -0.227 119.900 120.200 -0.122 0.000 2.489 167 E HA -0.024 4.327 4.350 0.002 0.000 0.193 167 E C 1.465 177.987 176.600 -0.128 0.000 1.057 167 E CA -0.159 56.172 56.400 -0.114 0.000 0.866 167 E CB 0.409 30.058 29.700 -0.084 0.000 0.916 167 E HN 0.212 nan 8.360 nan 0.000 0.500 168 I N 1.280 121.760 120.570 -0.150 0.000 2.494 168 I HA -0.156 4.015 4.170 0.002 0.000 0.250 168 I C 2.449 178.480 176.117 -0.144 0.000 1.112 168 I CA 1.252 62.483 61.300 -0.114 0.000 1.438 168 I CB -0.842 37.143 38.000 -0.024 0.000 1.111 168 I HN 0.191 nan 8.210 nan 0.000 0.431 169 E N 1.132 121.187 120.200 -0.243 0.000 2.285 169 E HA -0.079 4.272 4.350 0.002 0.000 0.194 169 E C 1.101 177.620 176.600 -0.135 0.000 0.997 169 E CA 0.814 57.100 56.400 -0.190 0.000 0.845 169 E CB -0.176 29.366 29.700 -0.263 0.000 0.782 169 E HN 0.370 nan 8.360 nan 0.000 0.491 170 S N 0.257 115.873 115.700 -0.141 0.000 2.577 170 S HA 0.550 5.022 4.470 0.002 0.000 0.239 170 S C 0.687 175.229 174.600 -0.097 0.000 1.236 170 S CA -0.322 57.817 58.200 -0.102 0.000 1.233 170 S CB 0.972 64.114 63.200 -0.096 0.000 0.908 170 S HN 0.353 nan 8.310 nan 0.000 0.493 171 A N 0.722 123.485 122.820 -0.094 0.000 2.797 171 A HA 0.321 4.642 4.320 0.002 0.000 0.287 171 A C 1.093 178.641 177.584 -0.061 0.000 1.369 171 A CA -0.425 51.549 52.037 -0.103 0.000 0.968 171 A CB -0.412 18.526 19.000 -0.104 0.000 1.069 171 A HN 0.445 nan 8.150 nan 0.000 0.571 172 D N 1.131 121.506 120.400 -0.042 0.000 2.495 172 D HA -0.169 4.472 4.640 0.002 0.000 0.201 172 D C 1.668 177.978 176.300 0.017 0.000 1.041 172 D CA 3.031 57.024 54.000 -0.011 0.000 0.890 172 D CB -0.014 40.782 40.800 -0.006 0.000 1.089 172 D HN 0.717 nan 8.370 nan 0.000 0.471 173 G N -1.605 107.222 108.800 0.046 0.000 3.732 173 G HA2 -0.093 3.868 3.960 0.002 0.000 0.220 173 G HA3 -0.093 3.868 3.960 0.002 0.000 0.220 173 G C -0.183 174.813 174.900 0.161 0.000 0.903 173 G CA 0.097 45.264 45.100 0.112 0.000 0.896 173 G HN 0.344 nan 8.290 nan 0.000 0.685 174 N N 0.303 119.075 118.700 0.121 0.000 2.671 174 N HA 0.674 5.415 4.740 0.002 0.000 0.303 174 N C -0.363 175.246 175.510 0.165 0.000 1.277 174 N CA -1.061 52.054 53.050 0.108 0.000 0.933 174 N CB 0.479 38.997 38.487 0.052 0.000 1.190 174 N HN -0.049 nan 8.380 nan 0.000 0.600 175 I N 0.754 121.380 120.570 0.094 0.000 2.533 175 I HA 0.022 4.193 4.170 0.002 0.000 0.284 175 I C 1.437 177.605 176.117 0.085 0.000 1.109 175 I CA 0.398 61.757 61.300 0.099 0.000 1.412 175 I CB 0.031 38.024 38.000 -0.011 0.000 1.396 175 I HN 0.515 nan 8.210 nan 0.000 0.543 176 T N 3.886 118.510 114.554 0.116 0.000 2.852 176 T HA 0.094 4.445 4.350 0.002 0.000 0.256 176 T C 1.115 175.841 174.700 0.044 0.000 1.038 176 T CA 0.910 63.048 62.100 0.062 0.000 1.141 176 T CB -0.223 68.675 68.868 0.050 0.000 0.869 176 T HN 0.762 nan 8.240 nan 0.000 0.439 177 G N 0.903 109.734 108.800 0.052 0.000 2.630 177 G HA2 0.470 4.431 3.960 0.002 0.000 0.223 177 G HA3 0.470 4.431 3.960 0.002 0.000 0.223 177 G C -0.628 174.276 174.900 0.006 0.000 1.434 177 G CA -0.528 44.595 45.100 0.038 0.000 1.057 177 G HN 0.222 nan 8.290 nan 0.000 0.570 178 V N 3.260 123.180 119.914 0.010 0.000 2.455 178 V HA 0.240 4.361 4.120 0.002 0.000 0.273 178 V C -1.675 174.341 176.094 -0.129 0.000 1.045 178 V CA -1.013 61.276 62.300 -0.017 0.000 0.976 178 V CB 1.084 32.940 31.823 0.055 0.000 0.993 178 V HN 0.492 nan 8.190 nan 0.000 0.475 179 P HA 0.137 nan 4.420 nan 0.000 0.275 179 P C 0.709 177.844 177.300 -0.275 0.000 1.227 179 P CA -0.166 62.805 63.100 -0.216 0.000 0.781 179 P CB 1.295 32.904 31.700 -0.152 0.000 0.906 180 S N 2.070 117.549 115.700 -0.368 0.000 2.414 180 S HA 0.090 4.561 4.470 0.002 0.000 0.227 180 S C 1.523 175.860 174.600 -0.439 0.000 1.022 180 S CA 0.993 59.004 58.200 -0.314 0.000 0.958 180 S CB -1.190 61.900 63.200 -0.182 0.000 0.797 180 S HN 0.756 nan 8.310 nan 0.000 0.493 181 G N 0.062 108.601 108.800 -0.436 0.000 2.163 181 G HA2 -0.148 3.813 3.960 0.002 0.000 0.213 181 G HA3 -0.148 3.813 3.960 0.002 0.000 0.213 181 G C -0.273 174.199 174.900 -0.713 0.000 0.991 181 G CA -0.103 44.650 45.100 -0.579 0.000 0.653 181 G HN 0.480 nan 8.290 nan 0.000 0.518 182 F N 1.847 121.764 119.950 -0.055 0.000 2.430 182 F HA 0.435 4.963 4.527 0.002 0.000 0.362 182 F C 1.727 177.508 175.800 -0.031 0.000 1.103 182 F CA -0.252 57.744 58.000 -0.007 0.000 1.045 182 F CB 1.099 40.122 39.000 0.038 0.000 1.276 182 F HN 0.125 nan 8.300 nan 0.000 0.444 183 T N -1.723 112.898 114.554 0.111 0.000 2.680 183 T HA -0.262 4.089 4.350 0.002 0.000 0.268 183 T C 1.475 176.191 174.700 0.026 0.000 1.033 183 T CA 1.807 63.928 62.100 0.034 0.000 1.152 183 T CB -0.053 68.835 68.868 0.033 0.000 0.859 183 T HN 0.408 nan 8.240 nan 0.000 0.452 184 E N 0.409 120.652 120.200 0.072 0.000 2.427 184 E HA 0.131 4.482 4.350 0.002 0.000 0.196 184 E C 1.914 178.533 176.600 0.033 0.000 1.028 184 E CA 0.249 56.675 56.400 0.043 0.000 0.864 184 E CB -0.082 29.652 29.700 0.056 0.000 0.813 184 E HN 0.464 nan 8.360 nan 0.000 0.514 185 L N 0.918 122.180 121.223 0.065 0.000 2.221 185 L HA 0.036 4.378 4.340 0.002 0.000 0.202 185 L C 1.288 178.134 176.870 -0.041 0.000 1.074 185 L CA 1.486 56.356 54.840 0.051 0.000 0.795 185 L CB -0.119 42.027 42.059 0.145 0.000 0.960 185 L HN -0.191 nan 8.230 nan 0.000 0.458 186 D N -0.157 120.186 120.400 -0.094 0.000 2.310 186 D HA -0.141 4.500 4.640 0.002 0.000 0.212 186 D C 1.733 177.807 176.300 -0.376 0.000 0.965 186 D CA 0.621 54.492 54.000 -0.216 0.000 0.879 186 D CB -0.128 40.550 40.800 -0.203 0.000 0.921 186 D HN 0.278 nan 8.370 nan 0.000 0.510 187 R N -0.260 120.067 120.500 -0.289 0.000 2.325 187 R HA 0.165 4.506 4.340 0.002 0.000 0.214 187 R C 1.219 177.359 176.300 -0.267 0.000 0.961 187 R CA 0.131 56.006 56.100 -0.375 0.000 1.086 187 R CB 0.085 30.287 30.300 -0.164 0.000 1.037 187 R HN 0.167 nan 8.270 nan 0.000 0.493 188 M N -2.961 116.536 119.600 -0.171 0.000 2.180 188 M HA 0.027 4.509 4.480 0.002 0.000 0.266 188 M C 1.690 178.132 176.300 0.237 0.000 1.200 188 M CA 0.523 55.862 55.300 0.066 0.000 1.101 188 M CB 1.077 33.743 32.600 0.109 0.000 1.769 188 M HN 0.071 nan 8.290 nan 0.000 0.609 189 T N -3.068 111.576 114.554 0.150 0.000 3.034 189 T HA 0.078 4.429 4.350 0.002 0.000 0.248 189 T C 0.328 175.218 174.700 0.317 0.000 1.040 189 T CA 0.320 62.605 62.100 0.308 0.000 1.107 189 T CB -0.163 68.755 68.868 0.083 0.000 0.932 189 T HN 0.322 nan 8.240 nan 0.000 0.474 190 Y N 1.720 122.027 120.300 0.012 0.000 3.477 190 Y HA 0.068 4.619 4.550 0.002 0.000 0.216 190 Y C 0.916 176.791 175.900 -0.042 0.000 1.296 190 Y CA 0.917 59.008 58.100 -0.014 0.000 1.535 190 Y CB -1.972 36.491 38.460 0.006 0.000 1.482 190 Y HN 0.989 nan 8.280 nan 0.000 0.597 191 G N -0.804 107.963 108.800 -0.054 0.000 3.295 191 G HA2 -0.250 3.711 3.960 0.002 0.000 0.686 191 G HA3 -0.250 3.711 3.960 0.002 0.000 0.686 191 G C -0.367 174.510 174.900 -0.038 0.000 0.958 191 G CA -0.630 44.395 45.100 -0.125 0.000 0.787 191 G HN 0.522 nan 8.290 nan 0.000 0.523 192 Y N 2.618 122.930 120.300 0.021 0.000 2.881 192 Y HA -0.003 4.548 4.550 0.002 0.000 0.335 192 Y C 1.875 177.790 175.900 0.025 0.000 1.263 192 Y CA 0.021 58.127 58.100 0.009 0.000 1.572 192 Y CB 0.439 38.888 38.460 -0.019 0.000 1.237 192 Y HN 0.466 nan 8.280 nan 0.000 0.568 193 K N 2.790 123.304 120.400 0.190 0.000 2.706 193 K HA 0.088 4.410 4.320 0.002 0.000 0.290 193 K C 1.123 177.779 176.600 0.092 0.000 1.063 193 K CA 0.079 56.437 56.287 0.119 0.000 0.967 193 K CB 0.108 32.671 32.500 0.105 0.000 1.157 193 K HN 0.684 nan 8.250 nan 0.000 0.476 194 R N 0.280 120.816 120.500 0.060 0.000 2.225 194 R HA 0.013 4.354 4.340 0.002 0.000 0.194 194 R C 1.857 178.169 176.300 0.021 0.000 0.957 194 R CA 0.465 56.587 56.100 0.036 0.000 1.042 194 R CB 0.253 30.566 30.300 0.022 0.000 1.004 194 R HN 0.410 nan 8.270 nan 0.000 0.509 195 R N -0.341 120.177 120.500 0.030 0.000 2.362 195 R HA 0.173 4.514 4.340 0.002 0.000 0.227 195 R C 0.008 176.334 176.300 0.043 0.000 0.905 195 R CA 0.026 56.138 56.100 0.019 0.000 1.067 195 R CB -0.384 29.927 30.300 0.020 0.000 1.078 195 R HN -0.011 nan 8.270 nan 0.000 0.516 196 N N 0.560 119.296 118.700 0.061 0.000 2.453 196 N HA 0.042 4.783 4.740 0.002 0.000 0.253 196 N C -1.421 174.155 175.510 0.111 0.000 1.252 196 N CA -0.074 53.021 53.050 0.075 0.000 0.917 196 N CB 0.398 38.922 38.487 0.062 0.000 1.117 196 N HN 0.088 nan 8.380 nan 0.000 0.442 197 F N 2.889 122.793 119.950 -0.076 0.000 2.676 197 F HA 0.279 4.808 4.527 0.002 0.000 0.371 197 F C -0.425 175.296 175.800 -0.130 0.000 1.141 197 F CA -0.981 56.959 58.000 -0.100 0.000 1.133 197 F CB 0.168 39.125 39.000 -0.072 0.000 1.376 197 F HN 0.131 nan 8.300 nan 0.000 0.491 198 V N 4.372 123.989 119.914 -0.494 0.000 2.785 198 V HA 0.654 4.775 4.120 0.002 0.000 0.300 198 V C -1.322 174.353 176.094 -0.698 0.000 1.062 198 V CA -0.605 61.350 62.300 -0.575 0.000 1.029 198 V CB 1.677 33.139 31.823 -0.601 0.000 1.024 198 V HN 0.698 nan 8.190 nan 0.000 0.477 199 L N 5.221 126.112 121.223 -0.552 0.000 2.342 199 L HA 0.587 4.928 4.340 0.002 0.000 0.276 199 L C -0.413 176.285 176.870 -0.287 0.000 0.997 199 L CA -0.133 54.437 54.840 -0.449 0.000 0.838 199 L CB 1.260 43.062 42.059 -0.429 0.000 1.224 199 L HN 0.709 nan 8.230 nan 0.000 0.416 200 I N 5.428 125.895 120.570 -0.171 0.000 2.276 200 I HA 0.469 4.640 4.170 0.002 0.000 0.290 200 I C 0.304 176.415 176.117 -0.010 0.000 1.109 200 I CA -0.196 61.070 61.300 -0.058 0.000 1.229 200 I CB 0.657 38.696 38.000 0.066 0.000 1.452 200 I HN 0.681 nan 8.210 nan 0.000 0.497 201 A N 5.193 128.028 122.820 0.024 0.000 2.311 201 A HA 1.004 5.325 4.320 0.002 0.000 0.334 201 A C -0.241 177.458 177.584 0.192 0.000 1.139 201 A CA -0.297 51.817 52.037 0.128 0.000 0.830 201 A CB 1.614 20.749 19.000 0.226 0.000 1.234 201 A HN 0.796 nan 8.150 nan 0.000 0.483 202 A N 0.765 123.644 122.820 0.098 0.000 2.522 202 A HA 0.606 4.927 4.320 0.002 0.000 0.294 202 A C -0.791 176.797 177.584 0.006 0.000 1.001 202 A CA -0.870 51.199 52.037 0.053 0.000 0.642 202 A CB 0.478 19.494 19.000 0.027 0.000 1.326 202 A HN 0.733 nan 8.150 nan 0.000 0.435 203 R N -0.076 120.425 120.500 0.001 0.000 2.774 203 R HA 0.426 4.767 4.340 0.002 0.000 0.269 203 R C -2.493 173.766 176.300 -0.067 0.000 1.068 203 R CA -1.526 54.569 56.100 -0.009 0.000 1.180 203 R CB -0.738 29.595 30.300 0.056 0.000 1.077 203 R HN 0.485 nan 8.270 nan 0.000 0.513 204 P HA 0.023 nan 4.420 nan 0.000 0.268 204 P C -0.514 176.625 177.300 -0.269 0.000 1.205 204 P CA 0.356 63.402 63.100 -0.089 0.000 0.771 204 P CB 0.495 32.179 31.700 -0.028 0.000 0.858 205 S N 1.180 116.749 115.700 -0.219 0.000 3.797 205 S HA -0.111 4.360 4.470 0.002 0.000 0.374 205 S C 0.526 174.859 174.600 -0.445 0.000 0.970 205 S CA 0.541 58.556 58.200 -0.309 0.000 1.177 205 S CB -1.460 61.516 63.200 -0.373 0.000 0.891 205 S HN 0.522 nan 8.310 nan 0.000 0.491 206 M N -1.152 118.262 119.600 -0.311 0.000 2.231 206 M HA 0.266 4.747 4.480 0.002 0.000 0.347 206 M C 1.513 177.595 176.300 -0.363 0.000 0.901 206 M CA 1.155 56.252 55.300 -0.339 0.000 1.064 206 M CB 0.222 32.675 32.600 -0.243 0.000 1.861 206 M HN 0.934 nan 8.290 nan 0.000 0.638 207 G N 1.684 110.330 108.800 -0.258 0.000 2.159 207 G HA2 -0.271 3.691 3.960 0.002 0.000 0.227 207 G HA3 -0.271 3.691 3.960 0.002 0.000 0.227 207 G C 0.973 175.921 174.900 0.079 0.000 0.986 207 G CA 0.780 45.784 45.100 -0.159 0.000 0.651 207 G HN 0.420 nan 8.290 nan 0.000 0.523 208 K N -0.099 120.315 120.400 0.023 0.000 2.107 208 K HA -0.212 4.109 4.320 0.002 0.000 0.211 208 K C 2.386 179.090 176.600 0.173 0.000 1.049 208 K CA 2.510 58.849 56.287 0.087 0.000 0.927 208 K CB -0.237 32.304 32.500 0.069 0.000 0.714 208 K HN 0.468 nan 8.250 nan 0.000 0.452 209 T N -0.205 114.446 114.554 0.163 0.000 2.901 209 T HA 0.067 4.418 4.350 0.002 0.000 0.252 209 T C 1.865 176.689 174.700 0.207 0.000 1.035 209 T CA 0.839 63.038 62.100 0.166 0.000 1.142 209 T CB -0.164 68.781 68.868 0.129 0.000 0.869 209 T HN 0.358 nan 8.240 nan 0.000 0.442 210 A N 1.185 124.176 122.820 0.285 0.000 1.972 210 A HA -0.014 4.308 4.320 0.002 0.000 0.219 210 A C 1.964 179.839 177.584 0.484 0.000 1.169 210 A CA 1.167 53.450 52.037 0.411 0.000 0.635 210 A CB -0.962 18.377 19.000 0.565 0.000 0.810 210 A HN 0.465 nan 8.150 nan 0.000 0.446 211 F N 0.844 120.910 119.950 0.193 0.000 2.234 211 F HA 0.011 4.540 4.527 0.002 0.000 0.299 211 F C 2.360 178.112 175.800 -0.079 0.000 1.087 211 F CA 0.855 58.682 58.000 -0.288 0.000 1.340 211 F CB -0.314 38.426 39.000 -0.433 0.000 1.031 211 F HN 0.246 nan 8.300 nan 0.000 0.500 212 A N 0.464 123.286 122.820 0.003 0.000 1.854 212 A HA -0.053 4.268 4.320 0.002 0.000 0.214 212 A C 2.184 179.743 177.584 -0.040 0.000 1.192 212 A CA 1.367 53.368 52.037 -0.061 0.000 0.611 212 A CB -1.182 17.850 19.000 0.052 0.000 0.832 212 A HN 0.399 nan 8.150 nan 0.000 0.442 213 L N -0.687 120.564 121.223 0.046 0.000 2.450 213 L HA -0.166 4.175 4.340 0.002 0.000 0.224 213 L C 2.418 179.315 176.870 0.044 0.000 1.149 213 L CA 1.348 56.222 54.840 0.056 0.000 0.816 213 L CB -0.244 41.873 42.059 0.096 0.000 0.932 213 L HN 0.347 nan 8.230 nan 0.000 0.449 214 K N 0.277 120.696 120.400 0.032 0.000 2.029 214 K HA -0.094 4.227 4.320 0.002 0.000 0.205 214 K C 2.024 178.555 176.600 -0.116 0.000 1.042 214 K CA 1.305 57.607 56.287 0.025 0.000 0.949 214 K CB -0.138 32.450 32.500 0.148 0.000 0.740 214 K HN 0.175 nan 8.250 nan 0.000 0.442 215 Q N -0.026 119.645 119.800 -0.216 0.000 2.234 215 Q HA -0.143 4.198 4.340 0.002 0.000 0.206 215 Q C 1.968 177.895 176.000 -0.120 0.000 0.980 215 Q CA 1.358 57.025 55.803 -0.227 0.000 0.869 215 Q CB -0.266 28.341 28.738 -0.218 0.000 0.912 215 Q HN 0.417 nan 8.270 nan 0.000 0.436 216 A N 1.822 124.596 122.820 -0.077 0.000 1.873 216 A HA -0.275 4.047 4.320 0.002 0.000 0.218 216 A C 2.049 179.610 177.584 -0.039 0.000 1.193 216 A CA 1.876 53.892 52.037 -0.034 0.000 0.629 216 A CB -0.496 18.499 19.000 -0.009 0.000 0.826 216 A HN 0.237 nan 8.150 nan 0.000 0.447 217 K N -0.904 119.470 120.400 -0.043 0.000 2.007 217 K HA -0.160 4.161 4.320 0.002 0.000 0.206 217 K C 1.841 178.400 176.600 -0.068 0.000 1.047 217 K CA 1.248 57.509 56.287 -0.043 0.000 0.937 217 K CB -0.288 32.195 32.500 -0.029 0.000 0.718 217 K HN 0.398 nan 8.250 nan 0.000 0.438 218 N N 0.900 119.534 118.700 -0.110 0.000 2.133 218 N HA -0.220 4.521 4.740 0.002 0.000 0.193 218 N C 1.734 177.176 175.510 -0.115 0.000 1.012 218 N CA 1.780 54.742 53.050 -0.147 0.000 0.871 218 N CB -0.183 38.144 38.487 -0.266 0.000 1.011 218 N HN 0.355 nan 8.380 nan 0.000 0.435 219 M N -0.685 118.860 119.600 -0.091 0.000 2.236 219 M HA -0.023 4.458 4.480 0.002 0.000 0.266 219 M C 2.149 178.426 176.300 -0.040 0.000 1.070 219 M CA 0.793 56.059 55.300 -0.057 0.000 1.137 219 M CB -0.126 32.457 32.600 -0.027 0.000 1.378 219 M HN -0.021 nan 8.290 nan 0.000 0.426 220 S N 0.068 115.746 115.700 -0.037 0.000 2.515 220 S HA -0.110 4.361 4.470 0.002 0.000 0.231 220 S C 1.083 175.665 174.600 -0.031 0.000 0.987 220 S CA 1.076 59.260 58.200 -0.027 0.000 0.936 220 S CB -0.238 62.948 63.200 -0.024 0.000 0.766 220 S HN 0.344 nan 8.310 nan 0.000 0.528 221 D N 1.053 121.428 120.400 -0.042 0.000 2.277 221 D HA 0.065 4.706 4.640 0.002 0.000 0.209 221 D C 1.395 177.672 176.300 -0.039 0.000 0.970 221 D CA 0.404 54.380 54.000 -0.041 0.000 0.874 221 D CB -0.426 40.344 40.800 -0.050 0.000 0.982 221 D HN 0.352 nan 8.370 nan 0.000 0.504 222 N N 1.466 120.139 118.700 -0.045 0.000 2.413 222 N HA -0.109 4.632 4.740 0.002 0.000 0.207 222 N C -0.488 175.006 175.510 -0.026 0.000 1.206 222 N CA 0.307 53.333 53.050 -0.039 0.000 0.832 222 N CB 0.041 38.499 38.487 -0.049 0.000 1.037 222 N HN 0.040 nan 8.380 nan 0.000 0.467 223 D N 1.165 121.551 120.400 -0.023 0.000 2.737 223 D HA -0.172 4.469 4.640 0.002 0.000 0.238 223 D C -1.231 175.063 176.300 -0.010 0.000 1.157 223 D CA 0.922 54.913 54.000 -0.015 0.000 0.694 223 D CB -0.684 40.109 40.800 -0.012 0.000 1.021 223 D HN 0.397 nan 8.370 nan 0.000 0.420 224 D N -0.675 119.719 120.400 -0.010 0.000 2.493 224 D HA 0.474 5.115 4.640 0.002 0.000 0.239 224 D C 0.103 176.404 176.300 0.003 0.000 1.049 224 D CA -0.518 53.481 54.000 -0.001 0.000 1.008 224 D CB 2.090 42.890 40.800 0.001 0.000 1.398 224 D HN -0.087 nan 8.370 nan 0.000 0.513 225 V N 1.128 121.049 119.914 0.012 0.000 2.394 225 V HA 0.343 4.464 4.120 0.002 0.000 0.282 225 V C -0.004 176.108 176.094 0.031 0.000 1.031 225 V CA -0.676 61.636 62.300 0.018 0.000 0.881 225 V CB 1.666 33.504 31.823 0.025 0.000 0.982 225 V HN 0.247 nan 8.190 nan 0.000 0.451 226 V N 4.550 124.482 119.914 0.030 0.000 2.357 226 V HA 0.406 4.528 4.120 0.002 0.000 0.284 226 V C -0.176 175.960 176.094 0.070 0.000 1.018 226 V CA -0.724 61.603 62.300 0.046 0.000 0.841 226 V CB 1.645 33.483 31.823 0.026 0.000 0.991 226 V HN 0.841 nan 8.190 nan 0.000 0.437 227 N N 4.108 122.888 118.700 0.133 0.000 2.500 227 N HA 0.374 5.115 4.740 0.002 0.000 0.236 227 N C -0.719 174.947 175.510 0.260 0.000 1.022 227 N CA -0.331 52.857 53.050 0.230 0.000 0.935 227 N CB 1.272 39.986 38.487 0.379 0.000 1.147 227 N HN 0.584 nan 8.380 nan 0.000 0.512 228 L N 3.916 125.229 121.223 0.151 0.000 2.261 228 L HA 0.296 4.637 4.340 0.002 0.000 0.289 228 L C -0.697 176.273 176.870 0.167 0.000 1.059 228 L CA -0.479 54.454 54.840 0.154 0.000 0.816 228 L CB -0.064 42.035 42.059 0.068 0.000 1.191 228 L HN 0.498 nan 8.230 nan 0.000 0.431 229 H N 2.707 121.902 119.070 0.208 0.000 2.818 229 H HA 0.354 4.911 4.556 0.002 0.000 0.269 229 H C 0.007 175.427 175.328 0.154 0.000 1.277 229 H CA -0.001 56.185 56.048 0.231 0.000 1.290 229 H CB 0.402 30.285 29.762 0.203 0.000 1.479 229 H HN 0.631 nan 8.280 nan 0.000 0.507 230 S N 3.305 119.114 115.700 0.181 0.000 2.399 230 S HA 0.142 4.613 4.470 0.002 0.000 0.301 230 S C 0.566 175.222 174.600 0.094 0.000 1.093 230 S CA -0.756 57.513 58.200 0.115 0.000 1.077 230 S CB 0.291 63.529 63.200 0.062 0.000 0.980 230 S HN 0.430 nan 8.310 nan 0.000 0.494 231 L N 2.671 123.947 121.223 0.089 0.000 2.477 231 L HA 0.367 4.708 4.340 0.002 0.000 0.220 231 L C 2.432 179.294 176.870 -0.014 0.000 1.106 231 L CA 0.849 55.724 54.840 0.057 0.000 0.851 231 L CB -0.595 41.516 42.059 0.086 0.000 0.994 231 L HN 0.753 nan 8.230 nan 0.000 0.462 232 E N -0.262 119.893 120.200 -0.076 0.000 2.166 232 E HA 0.102 4.454 4.350 0.002 0.000 0.192 232 E C 0.988 177.527 176.600 -0.101 0.000 0.967 232 E CA 0.289 56.589 56.400 -0.167 0.000 0.840 232 E CB 0.364 29.822 29.700 -0.403 0.000 0.795 232 E HN 0.330 nan 8.360 nan 0.000 0.470 233 M N -0.232 119.332 119.600 -0.061 0.000 2.823 233 M HA 0.433 4.914 4.480 0.002 0.000 0.282 233 M C 0.573 176.866 176.300 -0.013 0.000 1.177 233 M CA -0.650 54.630 55.300 -0.034 0.000 0.871 233 M CB 1.408 33.995 32.600 -0.022 0.000 1.595 233 M HN -0.038 nan 8.290 nan 0.000 0.524 234 G N -0.166 108.628 108.800 -0.009 0.000 2.461 234 G HA2 0.313 4.274 3.960 0.002 0.000 0.329 234 G HA3 0.313 4.274 3.960 0.002 0.000 0.329 234 G C 0.132 175.029 174.900 -0.005 0.000 1.170 234 G CA -0.467 44.630 45.100 -0.005 0.000 0.935 234 G HN 0.811 nan 8.290 nan 0.000 0.492 235 K N -0.200 120.194 120.400 -0.009 0.000 2.360 235 K HA -0.075 4.246 4.320 0.002 0.000 0.201 235 K C 2.025 178.612 176.600 -0.021 0.000 1.046 235 K CA 1.118 57.391 56.287 -0.023 0.000 0.945 235 K CB -0.036 32.444 32.500 -0.034 0.000 0.750 235 K HN 0.462 nan 8.250 nan 0.000 0.464 236 K N 0.034 120.426 120.400 -0.013 0.000 2.029 236 K HA -0.068 4.253 4.320 0.002 0.000 0.205 236 K C 1.915 178.511 176.600 -0.007 0.000 1.042 236 K CA 1.099 57.380 56.287 -0.011 0.000 0.949 236 K CB -0.011 32.484 32.500 -0.008 0.000 0.740 236 K HN -0.026 nan 8.250 nan 0.000 0.442 237 E N 1.316 121.514 120.200 -0.004 0.000 2.130 237 E HA -0.169 4.182 4.350 0.002 0.000 0.196 237 E C 1.504 178.110 176.600 0.009 0.000 0.998 237 E CA 1.315 57.716 56.400 0.002 0.000 0.806 237 E CB -0.311 29.390 29.700 0.002 0.000 0.738 237 E HN 0.291 nan 8.360 nan 0.000 0.459 238 N N -0.310 118.394 118.700 0.007 0.000 2.223 238 N HA -0.115 4.627 4.740 0.002 0.000 0.185 238 N C 1.625 177.141 175.510 0.009 0.000 1.016 238 N CA 0.833 53.892 53.050 0.014 0.000 0.863 238 N CB -0.052 38.441 38.487 0.009 0.000 0.983 238 N HN 0.152 nan 8.380 nan 0.000 0.429 239 I N 0.981 121.550 120.570 -0.002 0.000 2.235 239 I HA -0.187 3.984 4.170 0.002 0.000 0.241 239 I C 2.400 178.516 176.117 -0.001 0.000 1.085 239 I CA 0.783 62.080 61.300 -0.006 0.000 1.378 239 I CB -0.185 37.806 38.000 -0.015 0.000 1.076 239 I HN 0.025 nan 8.210 nan 0.000 0.415 240 K N 1.231 121.630 120.400 -0.001 0.000 2.173 240 K HA -0.223 4.098 4.320 0.002 0.000 0.207 240 K C 2.272 178.877 176.600 0.008 0.000 1.046 240 K CA 1.616 57.902 56.287 -0.002 0.000 0.929 240 K CB 0.022 32.520 32.500 -0.004 0.000 0.720 240 K HN 0.229 nan 8.250 nan 0.000 0.453 241 R N 0.041 120.555 120.500 0.022 0.000 2.075 241 R HA 0.013 4.354 4.340 0.002 0.000 0.226 241 R C 2.345 178.673 176.300 0.047 0.000 1.114 241 R CA 0.964 57.090 56.100 0.044 0.000 0.972 241 R CB -0.196 30.141 30.300 0.062 0.000 0.869 241 R HN 0.172 nan 8.270 nan 0.000 0.437 242 L N 0.539 121.782 121.223 0.034 0.000 2.265 242 L HA -0.171 4.170 4.340 0.002 0.000 0.215 242 L C 2.073 178.952 176.870 0.015 0.000 1.117 242 L CA 1.106 55.964 54.840 0.029 0.000 0.782 242 L CB -0.220 41.847 42.059 0.013 0.000 0.914 242 L HN 0.240 nan 8.230 nan 0.000 0.441 243 I N -1.564 119.009 120.570 0.005 0.000 2.296 243 I HA -0.171 4.001 4.170 0.002 0.000 0.242 243 I C 2.260 178.367 176.117 -0.018 0.000 1.087 243 I CA 0.540 61.833 61.300 -0.013 0.000 1.393 243 I CB -0.153 37.834 38.000 -0.022 0.000 1.093 243 I HN -0.107 nan 8.210 nan 0.000 0.421 244 V N 0.837 120.748 119.914 -0.006 0.000 2.828 244 V HA -0.242 3.879 4.120 0.002 0.000 0.260 244 V C 2.170 178.280 176.094 0.027 0.000 1.101 244 V CA 2.085 64.386 62.300 0.002 0.000 1.123 244 V CB -1.021 30.819 31.823 0.028 0.000 0.704 244 V HN 0.493 nan 8.190 nan 0.000 0.493 245 T N -0.643 113.935 114.554 0.041 0.000 3.039 245 T HA 0.192 4.543 4.350 0.002 0.000 0.250 245 T C 1.989 176.706 174.700 0.029 0.000 1.052 245 T CA 0.941 63.084 62.100 0.071 0.000 1.125 245 T CB 0.154 69.089 68.868 0.113 0.000 0.908 245 T HN 0.525 nan 8.240 nan 0.000 0.473 246 A N 1.353 124.174 122.820 0.002 0.000 1.874 246 A HA 0.334 4.655 4.320 0.002 0.000 0.214 246 A C 2.406 179.961 177.584 -0.048 0.000 1.189 246 A CA 1.382 53.410 52.037 -0.015 0.000 0.615 246 A CB -1.004 17.987 19.000 -0.014 0.000 0.830 246 A HN 0.467 nan 8.150 nan 0.000 0.443 247 G N -1.852 106.903 108.800 -0.074 0.000 2.880 247 G HA2 0.280 4.241 3.960 0.002 0.000 0.209 247 G HA3 0.280 4.241 3.960 0.002 0.000 0.209 247 G C 0.649 175.436 174.900 -0.189 0.000 1.157 247 G CA 0.953 45.989 45.100 -0.107 0.000 0.779 247 G HN 0.692 nan 8.290 nan 0.000 0.539 248 S N -0.933 114.620 115.700 -0.245 0.000 3.476 248 S HA -0.224 4.248 4.470 0.002 0.000 0.309 248 S C 0.716 174.839 174.600 -0.795 0.000 1.222 248 S CA 0.789 58.656 58.200 -0.556 0.000 0.922 248 S CB -2.274 60.635 63.200 -0.485 0.000 1.023 248 S HN 1.009 nan 8.310 nan 0.000 0.591 249 I N -0.334 120.003 120.570 -0.390 0.000 2.779 249 I HA 0.374 4.546 4.170 0.002 0.000 0.285 249 I C 0.569 176.627 176.117 -0.098 0.000 1.134 249 I CA -0.443 60.703 61.300 -0.256 0.000 1.398 249 I CB 0.505 38.407 38.000 -0.163 0.000 1.404 249 I HN 0.098 nan 8.210 nan 0.000 0.587 250 N N 3.804 122.532 118.700 0.047 0.000 2.497 250 N HA 0.090 4.831 4.740 0.002 0.000 0.268 250 N C 0.802 176.373 175.510 0.101 0.000 1.171 250 N CA 0.632 53.814 53.050 0.220 0.000 0.948 250 N CB 1.676 40.266 38.487 0.173 0.000 1.069 250 N HN 0.879 nan 8.380 nan 0.000 0.460 251 A N 3.871 126.754 122.820 0.106 0.000 1.933 251 A HA -0.200 4.122 4.320 0.002 0.000 0.218 251 A C 1.964 179.546 177.584 -0.003 0.000 1.175 251 A CA 1.457 53.516 52.037 0.037 0.000 0.628 251 A CB -0.390 18.624 19.000 0.022 0.000 0.814 251 A HN 0.874 nan 8.150 nan 0.000 0.444 252 Q N -0.462 119.331 119.800 -0.011 0.000 2.137 252 Q HA -0.112 4.229 4.340 0.002 0.000 0.198 252 Q C 1.907 177.865 176.000 -0.069 0.000 0.960 252 Q CA 1.186 56.962 55.803 -0.045 0.000 0.847 252 Q CB -0.066 28.641 28.738 -0.052 0.000 0.915 252 Q HN 0.667 nan 8.270 nan 0.000 0.448 253 K N 0.839 121.221 120.400 -0.030 0.000 1.980 253 K HA -0.225 4.096 4.320 0.002 0.000 0.223 253 K C 2.159 178.722 176.600 -0.062 0.000 1.052 253 K CA 1.864 58.140 56.287 -0.019 0.000 0.974 253 K CB -0.645 31.880 32.500 0.042 0.000 0.734 253 K HN 0.328 nan 8.250 nan 0.000 0.447 254 I N 1.142 121.669 120.570 -0.072 0.000 2.064 254 I HA -0.458 3.713 4.170 0.002 0.000 0.234 254 I C 2.092 178.165 176.117 -0.074 0.000 1.019 254 I CA 2.057 63.300 61.300 -0.096 0.000 1.301 254 I CB -0.303 37.637 38.000 -0.100 0.000 1.017 254 I HN 0.224 nan 8.210 nan 0.000 0.392 255 K N 0.436 120.799 120.400 -0.062 0.000 2.152 255 K HA -0.359 3.962 4.320 0.002 0.000 0.206 255 K C 1.454 178.023 176.600 -0.052 0.000 0.754 255 K CA 3.525 59.780 56.287 -0.053 0.000 1.053 255 K CB -1.116 31.349 32.500 -0.058 0.000 0.869 255 K HN 0.721 nan 8.250 nan 0.000 0.660 256 A N -2.489 120.289 122.820 -0.069 0.000 2.009 256 A HA 0.535 4.856 4.320 0.002 0.000 0.197 256 A C 1.959 179.507 177.584 -0.060 0.000 1.471 256 A CA 0.867 52.870 52.037 -0.057 0.000 0.973 256 A CB -0.455 18.507 19.000 -0.063 0.000 1.020 256 A HN 0.467 nan 8.150 nan 0.000 0.476 257 A N 0.248 122.996 122.820 -0.120 0.000 1.824 257 A HA 0.021 4.342 4.320 0.002 0.000 0.215 257 A C 1.823 179.430 177.584 0.039 0.000 1.209 257 A CA 2.499 54.466 52.037 -0.117 0.000 0.614 257 A CB -0.670 18.078 19.000 -0.421 0.000 0.852 257 A HN 0.567 nan 8.150 nan 0.000 0.447 258 R N -1.502 119.012 120.500 0.023 0.000 3.578 258 R HA -0.360 3.981 4.340 0.002 0.000 0.449 258 R C 1.803 178.173 176.300 0.117 0.000 0.525 258 R CA 2.963 59.059 56.100 -0.006 0.000 0.417 258 R CB -1.474 28.775 30.300 -0.086 0.000 0.599 258 R HN 0.533 nan 8.270 nan 0.000 0.268 259 R N -0.037 120.564 120.500 0.170 0.000 2.206 259 R HA -0.160 4.181 4.340 0.002 0.000 0.240 259 R C 0.652 177.135 176.300 0.304 0.000 1.117 259 R CA 2.711 58.997 56.100 0.311 0.000 0.915 259 R CB -0.888 29.537 30.300 0.209 0.000 0.888 259 R HN 0.654 nan 8.270 nan 0.000 0.432 260 D N -1.622 118.914 120.400 0.227 0.000 2.722 260 D HA 0.159 4.800 4.640 0.002 0.000 0.239 260 D C -0.259 176.195 176.300 0.257 0.000 1.249 260 D CA 0.138 54.259 54.000 0.202 0.000 0.830 260 D CB 0.208 41.098 40.800 0.150 0.000 1.025 260 D HN 0.241 nan 8.370 nan 0.000 0.486 261 F N 0.161 120.158 119.950 0.079 0.000 2.839 261 F HA 0.390 4.918 4.527 0.002 0.000 0.355 261 F C -0.246 175.579 175.800 0.042 0.000 0.904 261 F CA -0.104 57.923 58.000 0.046 0.000 1.098 261 F CB 0.751 39.763 39.000 0.021 0.000 0.982 261 F HN -0.089 nan 8.300 nan 0.000 0.600 262 A N 0.501 123.433 122.820 0.187 0.000 2.365 262 A HA 0.748 5.069 4.320 0.002 0.000 0.318 262 A C -0.651 177.026 177.584 0.155 0.000 1.091 262 A CA 0.066 52.157 52.037 0.089 0.000 0.763 262 A CB 0.947 19.952 19.000 0.008 0.000 1.248 262 A HN 0.245 nan 8.150 nan 0.000 0.442 263 S N 0.826 116.601 115.700 0.125 0.000 2.569 263 S HA 0.666 5.137 4.470 0.002 0.000 0.280 263 S C -0.043 174.663 174.600 0.176 0.000 1.111 263 S CA -0.050 58.293 58.200 0.238 0.000 0.887 263 S CB 1.279 64.567 63.200 0.147 0.000 1.095 263 S HN 0.934 nan 8.310 nan 0.000 0.476 264 E N -0.599 119.758 120.200 0.262 0.000 3.680 264 E HA -0.232 4.119 4.350 0.002 0.000 0.309 264 E C -0.106 176.560 176.600 0.110 0.000 0.793 264 E CA 1.430 57.928 56.400 0.163 0.000 1.083 264 E CB -1.365 28.382 29.700 0.079 0.000 1.548 264 E HN 0.741 nan 8.360 nan 0.000 0.456 265 D N -0.899 119.536 120.400 0.058 0.000 2.305 265 D HA -0.054 4.587 4.640 0.002 0.000 0.206 265 D C 1.265 177.511 176.300 -0.091 0.000 0.974 265 D CA 0.627 54.578 54.000 -0.082 0.000 0.871 265 D CB -0.252 40.430 40.800 -0.197 0.000 0.947 265 D HN 0.369 nan 8.370 nan 0.000 0.516 266 W N 2.059 123.354 121.300 -0.009 0.000 2.387 266 W HA -0.057 4.604 4.660 0.002 0.000 0.272 266 W C 2.404 178.915 176.519 -0.013 0.000 1.224 266 W CA 0.977 58.317 57.345 -0.008 0.000 1.210 266 W CB -0.682 28.775 29.460 -0.004 0.000 1.125 266 W HN 0.004 nan 8.180 nan 0.000 0.572 267 G N 0.599 109.504 108.800 0.175 0.000 2.414 267 G HA2 -0.223 3.738 3.960 0.002 0.000 0.215 267 G HA3 -0.223 3.738 3.960 0.002 0.000 0.215 267 G C 1.469 176.390 174.900 0.035 0.000 1.188 267 G CA 0.861 46.014 45.100 0.089 0.000 0.783 267 G HN 0.227 nan 8.290 nan 0.000 0.537 268 K N -0.507 119.891 120.400 -0.004 0.000 2.283 268 K HA 0.088 4.409 4.320 0.002 0.000 0.202 268 K C 2.234 178.804 176.600 -0.051 0.000 1.048 268 K CA 0.411 56.671 56.287 -0.045 0.000 0.948 268 K CB -0.077 32.370 32.500 -0.089 0.000 0.742 268 K HN 0.266 nan 8.250 nan 0.000 0.458 269 L N 0.440 121.634 121.223 -0.048 0.000 2.084 269 L HA 0.008 4.349 4.340 0.002 0.000 0.202 269 L C 1.685 178.560 176.870 0.009 0.000 1.074 269 L CA 1.667 56.476 54.840 -0.052 0.000 0.757 269 L CB -0.330 41.656 42.059 -0.121 0.000 0.918 269 L HN -0.128 nan 8.230 nan 0.000 0.444 270 S N -0.173 115.565 115.700 0.063 0.000 2.584 270 S HA -0.076 4.396 4.470 0.002 0.000 0.240 270 S C 1.611 176.231 174.600 0.034 0.000 0.975 270 S CA 1.037 59.278 58.200 0.069 0.000 0.949 270 S CB -0.351 62.909 63.200 0.099 0.000 0.761 270 S HN 0.458 nan 8.310 nan 0.000 0.536 271 M N 0.647 120.256 119.600 0.015 0.000 2.858 271 M HA 0.229 4.710 4.480 0.002 0.000 0.255 271 M C 2.027 178.322 176.300 -0.008 0.000 1.336 271 M CA 0.936 56.236 55.300 0.001 0.000 1.220 271 M CB -0.718 31.878 32.600 -0.007 0.000 1.252 271 M HN 0.281 nan 8.290 nan 0.000 0.538 272 A N 1.589 124.398 122.820 -0.018 0.000 1.858 272 A HA -0.127 4.194 4.320 0.002 0.000 0.216 272 A C 1.984 179.560 177.584 -0.014 0.000 1.190 272 A CA 1.716 53.739 52.037 -0.022 0.000 0.617 272 A CB -1.166 17.813 19.000 -0.035 0.000 0.827 272 A HN 0.570 nan 8.150 nan 0.000 0.443 273 I N -0.031 120.533 120.570 -0.009 0.000 2.300 273 I HA -0.311 3.861 4.170 0.002 0.000 0.252 273 I C 2.558 178.674 176.117 -0.002 0.000 1.119 273 I CA 1.191 62.490 61.300 -0.003 0.000 1.384 273 I CB -0.667 37.339 38.000 0.009 0.000 1.062 273 I HN 0.442 nan 8.210 nan 0.000 0.426 274 G N 0.208 109.008 108.800 0.000 0.000 2.414 274 G HA2 -0.187 3.775 3.960 0.002 0.000 0.215 274 G HA3 -0.187 3.775 3.960 0.002 0.000 0.215 274 G C 1.522 176.418 174.900 -0.007 0.000 1.188 274 G CA 0.303 45.403 45.100 -0.001 0.000 0.783 274 G HN 0.278 nan 8.290 nan 0.000 0.537 275 E N 0.451 120.646 120.200 -0.010 0.000 2.070 275 E HA -0.142 4.209 4.350 0.002 0.000 0.197 275 E C 2.611 179.202 176.600 -0.014 0.000 1.004 275 E CA 0.856 57.248 56.400 -0.013 0.000 0.805 275 E CB -0.206 29.485 29.700 -0.015 0.000 0.744 275 E HN 0.338 nan 8.360 nan 0.000 0.451 276 I N 1.138 121.700 120.570 -0.014 0.000 2.315 276 I HA -0.176 3.996 4.170 0.002 0.000 0.248 276 I C 2.467 178.573 176.117 -0.019 0.000 1.117 276 I CA 1.223 62.513 61.300 -0.016 0.000 1.404 276 I CB -1.441 36.550 38.000 -0.015 0.000 1.071 276 I HN 0.015 nan 8.210 nan 0.000 0.419 277 S N 0.059 115.749 115.700 -0.016 0.000 2.489 277 S HA -0.033 4.438 4.470 0.002 0.000 0.228 277 S C 1.446 176.037 174.600 -0.015 0.000 0.995 277 S CA 0.477 58.667 58.200 -0.016 0.000 0.934 277 S CB -0.473 62.720 63.200 -0.011 0.000 0.771 277 S HN 0.343 nan 8.310 nan 0.000 0.522 278 N N 1.908 120.599 118.700 -0.014 0.000 2.251 278 N HA 0.216 4.957 4.740 0.002 0.000 0.217 278 N C -0.199 175.302 175.510 -0.015 0.000 1.124 278 N CA -0.019 53.023 53.050 -0.013 0.000 0.843 278 N CB 0.568 39.048 38.487 -0.011 0.000 1.024 278 N HN 0.586 nan 8.380 nan 0.000 0.501 279 S N -1.604 114.085 115.700 -0.018 0.000 2.704 279 S HA 0.381 4.852 4.470 0.002 0.000 0.305 279 S C 0.106 174.694 174.600 -0.021 0.000 1.107 279 S CA -0.893 57.295 58.200 -0.020 0.000 0.993 279 S CB 1.214 64.402 63.200 -0.021 0.000 1.110 279 S HN 0.197 nan 8.310 nan 0.000 0.534 280 N N 0.291 118.979 118.700 -0.019 0.000 2.451 280 N HA 0.254 4.996 4.740 0.002 0.000 0.264 280 N C -0.736 174.762 175.510 -0.020 0.000 1.167 280 N CA -0.203 52.837 53.050 -0.017 0.000 0.898 280 N CB 0.081 38.562 38.487 -0.009 0.000 1.176 280 N HN 0.470 nan 8.380 nan 0.000 0.507 281 I N 1.330 121.882 120.570 -0.030 0.000 2.352 281 I HA 0.137 4.308 4.170 0.002 0.000 0.290 281 I C -0.013 176.059 176.117 -0.075 0.000 1.036 281 I CA -0.024 61.254 61.300 -0.037 0.000 1.336 281 I CB 0.439 38.418 38.000 -0.034 0.000 1.407 281 I HN 0.114 nan 8.210 nan 0.000 0.497 282 N N 7.038 125.681 118.700 -0.095 0.000 2.372 282 N HA 0.570 5.311 4.740 0.002 0.000 0.285 282 N C -0.890 174.423 175.510 -0.329 0.000 1.008 282 N CA -0.583 52.329 53.050 -0.229 0.000 0.880 282 N CB 2.461 40.815 38.487 -0.222 0.000 1.239 282 N HN 0.434 nan 8.380 nan 0.000 0.484 283 I N 3.071 123.379 120.570 -0.437 0.000 2.382 283 I HA 0.360 4.531 4.170 0.002 0.000 0.286 283 I C -1.026 174.782 176.117 -0.514 0.000 1.002 283 I CA -0.601 60.492 61.300 -0.346 0.000 1.135 283 I CB 0.791 38.693 38.000 -0.164 0.000 1.288 283 I HN 0.317 nan 8.210 nan 0.000 0.448 284 F N 4.619 124.461 119.950 -0.180 0.000 2.436 284 F HA 0.319 4.848 4.527 0.002 0.000 0.340 284 F C 0.673 176.445 175.800 -0.047 0.000 1.113 284 F CA -0.637 57.283 58.000 -0.134 0.000 1.022 284 F CB 1.203 40.038 39.000 -0.276 0.000 1.128 284 F HN 0.489 nan 8.300 nan 0.000 0.466 285 D N 1.043 121.540 120.400 0.163 0.000 2.692 285 D HA 0.027 4.668 4.640 0.002 0.000 0.290 285 D C -0.046 176.299 176.300 0.075 0.000 1.455 285 D CA -0.438 53.621 54.000 0.098 0.000 0.796 285 D CB -0.046 40.780 40.800 0.043 0.000 1.131 285 D HN 0.409 nan 8.370 nan 0.000 0.467 286 K N 0.623 121.077 120.400 0.090 0.000 2.448 286 K HA 0.283 4.604 4.320 0.002 0.000 0.278 286 K C 1.252 177.824 176.600 -0.047 0.000 1.009 286 K CA 0.292 56.573 56.287 -0.010 0.000 0.995 286 K CB 1.139 33.558 32.500 -0.135 0.000 0.917 286 K HN 0.033 nan 8.250 nan 0.000 0.481 287 A N 4.003 126.795 122.820 -0.046 0.000 1.851 287 A HA -0.056 4.265 4.320 0.002 0.000 0.216 287 A C 1.078 178.631 177.584 -0.052 0.000 1.195 287 A CA 1.757 53.773 52.037 -0.035 0.000 0.622 287 A CB -0.705 18.279 19.000 -0.027 0.000 0.831 287 A HN 0.777 nan 8.150 nan 0.000 0.444 288 G N 0.256 108.999 108.800 -0.094 0.000 2.468 288 G HA2 0.518 4.479 3.960 0.002 0.000 0.320 288 G HA3 0.518 4.479 3.960 0.002 0.000 0.320 288 G C -0.645 174.140 174.900 -0.192 0.000 1.137 288 G CA -0.432 44.610 45.100 -0.097 0.000 0.984 288 G HN 0.457 nan 8.290 nan 0.000 0.462 289 Q N 1.588 121.305 119.800 -0.139 0.000 2.348 289 Q HA 0.386 4.727 4.340 0.002 0.000 0.265 289 Q C -0.038 175.955 176.000 -0.012 0.000 0.998 289 Q CA -0.627 55.074 55.803 -0.170 0.000 0.831 289 Q CB 2.048 30.767 28.738 -0.033 0.000 1.251 289 Q HN 0.634 nan 8.270 nan 0.000 0.456 290 S N 0.335 116.056 115.700 0.034 0.000 2.610 290 S HA 0.207 4.678 4.470 0.002 0.000 0.273 290 S C 1.241 175.906 174.600 0.108 0.000 1.274 290 S CA -0.783 57.458 58.200 0.068 0.000 1.023 290 S CB 1.222 64.461 63.200 0.065 0.000 0.962 290 S HN 0.422 nan 8.310 nan 0.000 0.523 291 V N 2.289 122.247 119.914 0.074 0.000 2.453 291 V HA -0.229 3.892 4.120 0.002 0.000 0.252 291 V C 2.019 178.203 176.094 0.151 0.000 1.068 291 V CA 2.342 64.692 62.300 0.083 0.000 1.070 291 V CB -1.541 30.322 31.823 0.066 0.000 0.664 291 V HN 0.830 nan 8.190 nan 0.000 0.461 292 N N -0.952 117.821 118.700 0.122 0.000 2.331 292 N HA -0.133 4.609 4.740 0.002 0.000 0.180 292 N C 1.644 177.238 175.510 0.140 0.000 1.019 292 N CA 1.106 54.216 53.050 0.100 0.000 0.881 292 N CB -0.406 38.073 38.487 -0.014 0.000 0.972 292 N HN 0.658 nan 8.380 nan 0.000 0.435 293 Y N 1.517 121.833 120.300 0.026 0.000 2.114 293 Y HA -0.086 4.465 4.550 0.002 0.000 0.284 293 Y C 1.872 177.771 175.900 -0.001 0.000 1.143 293 Y CA 1.443 59.550 58.100 0.012 0.000 1.135 293 Y CB -0.298 38.167 38.460 0.009 0.000 0.980 293 Y HN -0.029 nan 8.280 nan 0.000 0.499 294 I N -0.865 119.756 120.570 0.085 0.000 2.194 294 I HA -0.371 3.800 4.170 0.002 0.000 0.246 294 I C 2.403 178.463 176.117 -0.095 0.000 1.093 294 I CA 1.461 62.670 61.300 -0.151 0.000 1.355 294 I CB -0.676 37.128 38.000 -0.326 0.000 1.046 294 I HN 0.517 nan 8.210 nan 0.000 0.413 295 W N 1.645 122.850 121.300 -0.158 0.000 2.315 295 W HA -0.296 4.365 4.660 0.003 0.000 0.323 295 W C 2.952 179.386 176.519 -0.141 0.000 1.233 295 W CA 2.192 59.462 57.345 -0.125 0.000 1.267 295 W CB -0.765 28.641 29.460 -0.089 0.000 1.160 295 W HN 0.168 nan 8.180 nan 0.000 0.474 296 S N 0.601 116.411 115.700 0.183 0.000 2.359 296 S HA -0.189 4.282 4.470 0.002 0.000 0.224 296 S C 1.914 176.466 174.600 -0.080 0.000 1.035 296 S CA 1.691 59.914 58.200 0.039 0.000 1.018 296 S CB -0.368 62.782 63.200 -0.084 0.000 0.876 296 S HN 0.075 nan 8.310 nan 0.000 0.448 297 K N 0.606 120.852 120.400 -0.256 0.000 2.283 297 K HA 0.032 4.354 4.320 0.002 0.000 0.202 297 K C 2.071 178.589 176.600 -0.137 0.000 1.048 297 K CA 1.191 57.284 56.287 -0.323 0.000 0.948 297 K CB -0.964 31.062 32.500 -0.791 0.000 0.742 297 K HN 0.460 nan 8.250 nan 0.000 0.458 298 T N 0.804 115.300 114.554 -0.097 0.000 2.894 298 T HA 0.003 4.354 4.350 0.002 0.000 0.258 298 T C 1.919 176.597 174.700 -0.038 0.000 1.043 298 T CA 0.633 62.695 62.100 -0.063 0.000 1.141 298 T CB 0.069 68.845 68.868 -0.153 0.000 0.873 298 T HN 0.241 nan 8.240 nan 0.000 0.449 299 R N 1.192 121.685 120.500 -0.013 0.000 2.080 299 R HA -0.151 4.190 4.340 0.002 0.000 0.236 299 R C 2.648 178.963 176.300 0.025 0.000 1.137 299 R CA 1.617 57.733 56.100 0.027 0.000 0.943 299 R CB -0.467 29.893 30.300 0.100 0.000 0.846 299 R HN 0.448 nan 8.270 nan 0.000 0.431 300 Q N 0.314 120.127 119.800 0.023 0.000 2.045 300 Q HA -0.182 4.159 4.340 0.002 0.000 0.206 300 Q C 1.821 177.847 176.000 0.043 0.000 0.991 300 Q CA 2.449 58.270 55.803 0.029 0.000 0.851 300 Q CB -0.047 28.704 28.738 0.022 0.000 0.911 300 Q HN 0.309 nan 8.270 nan 0.000 0.418 301 T N 0.460 115.049 114.554 0.058 0.000 2.788 301 T HA -0.149 4.202 4.350 0.002 0.000 0.268 301 T C 1.633 176.359 174.700 0.044 0.000 1.044 301 T CA 1.496 63.640 62.100 0.074 0.000 1.139 301 T CB -0.146 68.791 68.868 0.117 0.000 0.867 301 T HN 0.269 nan 8.240 nan 0.000 0.454 302 K N 0.681 121.097 120.400 0.027 0.000 2.217 302 K HA 0.014 4.335 4.320 0.002 0.000 0.202 302 K C 2.501 179.111 176.600 0.018 0.000 1.051 302 K CA 0.686 56.982 56.287 0.015 0.000 0.952 302 K CB 0.036 32.534 32.500 -0.003 0.000 0.736 302 K HN 0.154 nan 8.250 nan 0.000 0.453 303 R N 0.866 121.380 120.500 0.023 0.000 2.062 303 R HA -0.063 4.278 4.340 0.002 0.000 0.229 303 R C 1.766 178.079 176.300 0.022 0.000 1.128 303 R CA 1.453 57.566 56.100 0.023 0.000 0.960 303 R CB 0.063 30.378 30.300 0.026 0.000 0.855 303 R HN 0.020 nan 8.270 nan 0.000 0.432 304 K N 0.021 120.437 120.400 0.026 0.000 2.209 304 K HA -0.070 4.251 4.320 0.002 0.000 0.204 304 K C 0.112 176.724 176.600 0.020 0.000 1.048 304 K CA 1.014 57.315 56.287 0.024 0.000 0.940 304 K CB -0.074 32.444 32.500 0.029 0.000 0.729 304 K HN 0.312 nan 8.250 nan 0.000 0.451 305 N N 1.937 120.649 118.700 0.020 0.000 2.706 305 N HA 0.173 4.914 4.740 0.002 0.000 0.240 305 N C -2.731 172.786 175.510 0.013 0.000 1.039 305 N CA -1.427 51.633 53.050 0.016 0.000 0.888 305 N CB 1.415 39.913 38.487 0.018 0.000 1.128 305 N HN -0.001 nan 8.380 nan 0.000 0.512 306 P HA 0.157 nan 4.420 nan 0.000 0.276 306 P C 0.952 178.257 177.300 0.008 0.000 1.244 306 P CA 0.444 63.550 63.100 0.010 0.000 0.801 306 P CB 1.293 32.998 31.700 0.009 0.000 1.006 307 G N 1.530 110.335 108.800 0.007 0.000 2.377 307 G HA2 -0.267 3.695 3.960 0.002 0.000 0.250 307 G HA3 -0.267 3.695 3.960 0.002 0.000 0.250 307 G C 0.095 174.998 174.900 0.005 0.000 1.039 307 G CA 0.802 45.905 45.100 0.005 0.000 0.625 307 G HN 0.829 nan 8.290 nan 0.000 0.526 308 K N 0.892 121.296 120.400 0.006 0.000 2.110 308 K HA 0.725 5.046 4.320 0.002 0.000 0.263 308 K C 0.258 176.863 176.600 0.007 0.000 0.975 308 K CA -1.021 55.270 56.287 0.006 0.000 0.895 308 K CB 1.549 34.052 32.500 0.006 0.000 1.060 308 K HN 0.326 nan 8.250 nan 0.000 0.448 309 R N 0.899 121.403 120.500 0.008 0.000 2.582 309 R HA 0.280 4.621 4.340 0.002 0.000 0.271 309 R C -0.492 175.816 176.300 0.013 0.000 1.078 309 R CA -0.676 55.430 56.100 0.010 0.000 1.127 309 R CB 0.925 31.233 30.300 0.014 0.000 1.038 309 R HN 0.366 nan 8.270 nan 0.000 0.500 310 V N 3.659 123.580 119.914 0.012 0.000 2.656 310 V HA 0.403 4.525 4.120 0.002 0.000 0.307 310 V C -0.534 175.573 176.094 0.021 0.000 1.051 310 V CA -0.840 61.471 62.300 0.018 0.000 0.893 310 V CB 1.808 33.639 31.823 0.013 0.000 0.999 310 V HN 0.501 nan 8.190 nan 0.000 0.426 311 I N 4.289 124.881 120.570 0.036 0.000 2.406 311 I HA 0.499 4.670 4.170 0.002 0.000 0.290 311 I C -0.284 175.868 176.117 0.058 0.000 0.999 311 I CA -0.424 60.900 61.300 0.040 0.000 1.124 311 I CB 2.065 40.094 38.000 0.048 0.000 1.289 311 I HN 0.321 nan 8.210 nan 0.000 0.441 312 V N 6.740 126.682 119.914 0.047 0.000 2.328 312 V HA 0.475 4.596 4.120 0.002 0.000 0.278 312 V C 0.194 176.338 176.094 0.084 0.000 1.021 312 V CA -0.556 61.796 62.300 0.085 0.000 0.838 312 V CB 0.863 32.698 31.823 0.020 0.000 0.999 312 V HN 0.622 nan 8.190 nan 0.000 0.447 313 M N 5.567 125.249 119.600 0.137 0.000 2.409 313 M HA 0.644 5.125 4.480 0.002 0.000 0.329 313 M C -0.842 175.560 176.300 0.170 0.000 1.180 313 M CA -0.372 54.997 55.300 0.114 0.000 1.053 313 M CB 2.038 34.694 32.600 0.093 0.000 1.586 313 M HN 0.417 nan 8.290 nan 0.000 0.461 314 I N 1.208 121.858 120.570 0.133 0.000 2.497 314 I HA 0.155 4.326 4.170 0.002 0.000 0.284 314 I C -0.712 175.507 176.117 0.170 0.000 1.060 314 I CA -0.585 60.812 61.300 0.160 0.000 1.071 314 I CB 1.818 39.887 38.000 0.115 0.000 1.216 314 I HN 0.570 nan 8.210 nan 0.000 0.442 315 D N 6.779 127.296 120.400 0.195 0.000 2.608 315 D HA 0.159 4.801 4.640 0.002 0.000 0.224 315 D C -1.396 175.113 176.300 0.348 0.000 1.123 315 D CA 0.462 54.589 54.000 0.211 0.000 1.030 315 D CB -0.266 40.617 40.800 0.139 0.000 1.093 315 D HN 0.323 nan 8.370 nan 0.000 0.497 316 Y N 0.770 121.111 120.300 0.067 0.000 2.880 316 Y HA -0.162 4.389 4.550 0.002 0.000 0.041 316 Y C 0.171 176.108 175.900 0.061 0.000 2.364 316 Y CA -0.628 57.508 58.100 0.059 0.000 1.200 316 Y CB -1.251 37.242 38.460 0.054 0.000 1.915 316 Y HN 0.155 nan 8.280 nan 0.000 0.268 317 L N 2.521 123.770 121.223 0.043 0.000 2.141 317 L HA -0.135 4.206 4.340 0.002 0.000 0.209 317 L C 1.723 178.615 176.870 0.037 0.000 1.094 317 L CA 2.229 57.100 54.840 0.051 0.000 0.763 317 L CB -0.109 41.972 42.059 0.036 0.000 0.908 317 L HN 0.734 nan 8.230 nan 0.000 0.437 318 Q N -1.395 118.390 119.800 -0.026 0.000 2.331 318 Q HA 0.048 4.389 4.340 0.002 0.000 0.203 318 Q C 1.690 177.748 176.000 0.096 0.000 0.944 318 Q CA 0.651 56.455 55.803 0.001 0.000 0.892 318 Q CB -0.152 28.538 28.738 -0.080 0.000 0.983 318 Q HN 0.325 nan 8.270 nan 0.000 0.482 319 L N -0.113 121.234 121.223 0.206 0.000 2.599 319 L HA 0.128 4.469 4.340 0.002 0.000 0.230 319 L C 0.064 177.008 176.870 0.124 0.000 1.141 319 L CA 0.515 55.480 54.840 0.209 0.000 0.877 319 L CB -0.277 41.954 42.059 0.286 0.000 1.009 319 L HN 0.172 nan 8.230 nan 0.000 0.447 320 L N -0.069 121.216 121.223 0.104 0.000 2.461 320 L HA 0.034 4.375 4.340 0.002 0.000 0.272 320 L C 0.761 177.659 176.870 0.047 0.000 1.197 320 L CA 0.175 55.056 54.840 0.069 0.000 0.836 320 L CB 0.415 42.511 42.059 0.062 0.000 1.105 320 L HN 0.089 nan 8.230 nan 0.000 0.477 321 E N 4.551 124.769 120.200 0.030 0.000 2.167 321 E HA 0.240 4.591 4.350 0.002 0.000 0.284 321 E C -2.161 174.450 176.600 0.019 0.000 1.016 321 E CA -1.896 54.515 56.400 0.018 0.000 0.817 321 E CB 1.029 30.729 29.700 0.000 0.000 1.080 321 E HN 0.255 nan 8.360 nan 0.000 0.397 322 P HA -0.007 nan 4.420 nan 0.000 0.273 322 P C -0.308 176.996 177.300 0.007 0.000 1.250 322 P CA 0.056 63.164 63.100 0.012 0.000 0.793 322 P CB 1.013 32.719 31.700 0.011 0.000 1.011 323 A N 1.222 124.044 122.820 0.002 0.000 1.903 323 A HA 0.002 4.323 4.320 0.002 0.000 0.213 323 A C 0.895 178.475 177.584 -0.005 0.000 1.185 323 A CA 1.082 53.117 52.037 -0.004 0.000 0.628 323 A CB -0.430 18.563 19.000 -0.011 0.000 0.830 323 A HN 0.514 nan 8.150 nan 0.000 0.446 324 K N 0.402 120.800 120.400 -0.004 0.000 2.299 324 K HA 0.552 4.873 4.320 0.002 0.000 0.268 324 K C 0.782 177.381 176.600 -0.001 0.000 1.075 324 K CA 0.167 56.452 56.287 -0.004 0.000 0.936 324 K CB 1.464 33.961 32.500 -0.006 0.000 1.228 324 K HN 0.259 nan 8.250 nan 0.000 0.454 325 A N 3.902 126.722 122.820 -0.001 0.000 1.873 325 A HA -0.197 4.124 4.320 0.002 0.000 0.218 325 A C 0.809 178.394 177.584 0.002 0.000 1.193 325 A CA 1.291 53.329 52.037 0.001 0.000 0.629 325 A CB -0.399 18.602 19.000 0.001 0.000 0.826 325 A HN 0.793 nan 8.150 nan 0.000 0.447 326 N N 0.944 119.644 118.700 0.000 0.000 2.895 326 N HA 0.243 4.985 4.740 0.002 0.000 0.277 326 N C -1.280 174.230 175.510 -0.000 0.000 1.185 326 N CA -0.150 52.900 53.050 0.000 0.000 1.106 326 N CB 0.225 38.712 38.487 -0.001 0.000 1.422 326 N HN 0.368 nan 8.380 nan 0.000 0.521 327 D N -0.279 120.122 120.400 0.001 0.000 2.599 327 D HA 0.109 4.750 4.640 0.002 0.000 0.252 327 D C -0.613 175.688 176.300 0.002 0.000 1.232 327 D CA -0.505 53.495 54.000 0.001 0.000 0.819 327 D CB 1.578 42.378 40.800 -0.000 0.000 1.401 327 D HN 0.266 nan 8.370 nan 0.000 0.429 328 S N 1.044 116.745 115.700 0.002 0.000 2.562 328 S HA 0.127 4.598 4.470 0.002 0.000 0.281 328 S C 1.200 175.803 174.600 0.005 0.000 1.333 328 S CA -0.329 57.873 58.200 0.003 0.000 1.052 328 S CB 1.903 65.104 63.200 0.002 0.000 0.884 328 S HN 0.530 nan 8.310 nan 0.000 0.506 329 R N 2.454 122.958 120.500 0.006 0.000 2.096 329 R HA -0.097 4.244 4.340 0.002 0.000 0.240 329 R C 2.008 178.313 176.300 0.008 0.000 1.139 329 R CA 2.511 58.616 56.100 0.008 0.000 0.952 329 R CB -1.663 28.642 30.300 0.008 0.000 0.854 329 R HN 0.835 nan 8.270 nan 0.000 0.436 330 T N 0.094 114.652 114.554 0.007 0.000 2.929 330 T HA -0.040 4.311 4.350 0.002 0.000 0.271 330 T C 1.313 176.018 174.700 0.008 0.000 1.085 330 T CA 1.577 63.681 62.100 0.007 0.000 1.125 330 T CB -0.283 68.588 68.868 0.006 0.000 0.874 330 T HN 0.483 nan 8.240 nan 0.000 0.494 331 N N 0.227 118.931 118.700 0.006 0.000 2.376 331 N HA 0.020 4.761 4.740 0.002 0.000 0.177 331 N C 2.077 177.590 175.510 0.006 0.000 1.024 331 N CA 0.278 53.331 53.050 0.005 0.000 0.893 331 N CB 0.126 38.614 38.487 0.002 0.000 0.980 331 N HN 0.456 nan 8.380 nan 0.000 0.439 332 Q N 0.595 120.400 119.800 0.007 0.000 2.046 332 Q HA -0.047 4.294 4.340 0.002 0.000 0.200 332 Q C 1.811 177.818 176.000 0.012 0.000 0.975 332 Q CA 0.886 56.694 55.803 0.009 0.000 0.836 332 Q CB 0.133 28.878 28.738 0.010 0.000 0.896 332 Q HN 0.356 nan 8.270 nan 0.000 0.428 333 I N 0.633 121.212 120.570 0.015 0.000 2.454 333 I HA -0.186 3.985 4.170 0.002 0.000 0.254 333 I C 2.026 178.157 176.117 0.023 0.000 1.156 333 I CA 1.126 62.439 61.300 0.021 0.000 1.433 333 I CB -1.071 36.942 38.000 0.021 0.000 1.082 333 I HN 0.082 nan 8.210 nan 0.000 0.432 334 S N 0.377 116.087 115.700 0.016 0.000 2.357 334 S HA -0.172 4.299 4.470 0.002 0.000 0.221 334 S C 1.951 176.551 174.600 0.002 0.000 1.031 334 S CA 0.915 59.122 58.200 0.012 0.000 0.982 334 S CB -0.272 62.934 63.200 0.010 0.000 0.853 334 S HN 0.477 nan 8.310 nan 0.000 0.458 335 Q N 1.234 121.034 119.800 0.000 0.000 2.096 335 Q HA -0.145 4.196 4.340 0.002 0.000 0.204 335 Q C 2.015 178.010 176.000 -0.009 0.000 0.982 335 Q CA 1.484 57.284 55.803 -0.005 0.000 0.850 335 Q CB -0.407 28.329 28.738 -0.003 0.000 0.901 335 Q HN 0.561 nan 8.270 nan 0.000 0.422 336 I N 0.108 120.676 120.570 -0.003 0.000 2.133 336 I HA -0.236 3.935 4.170 0.002 0.000 0.238 336 I C 2.731 178.820 176.117 -0.046 0.000 1.074 336 I CA 1.217 62.512 61.300 -0.008 0.000 1.342 336 I CB -0.619 37.391 38.000 0.016 0.000 1.053 336 I HN 0.182 nan 8.210 nan 0.000 0.404 337 S N 0.852 116.536 115.700 -0.026 0.000 2.359 337 S HA -0.237 4.234 4.470 0.002 0.000 0.223 337 S C 2.265 176.762 174.600 -0.173 0.000 1.039 337 S CA 1.570 59.734 58.200 -0.061 0.000 1.042 337 S CB -0.260 62.974 63.200 0.056 0.000 0.915 337 S HN 0.256 nan 8.310 nan 0.000 0.439 338 R N 0.272 120.721 120.500 -0.085 0.000 2.083 338 R HA -0.114 4.228 4.340 0.002 0.000 0.237 338 R C 1.999 178.239 176.300 -0.101 0.000 1.137 338 R CA 1.992 58.044 56.100 -0.080 0.000 0.951 338 R CB -0.650 29.631 30.300 -0.033 0.000 0.851 338 R HN 0.480 nan 8.270 nan 0.000 0.434 339 D N 0.419 120.776 120.400 -0.071 0.000 2.117 339 D HA -0.116 4.525 4.640 0.002 0.000 0.197 339 D C 1.936 178.193 176.300 -0.073 0.000 0.987 339 D CA 0.844 54.836 54.000 -0.012 0.000 0.829 339 D CB -0.131 40.685 40.800 0.026 0.000 0.961 339 D HN 0.105 nan 8.370 nan 0.000 0.460 340 L N 0.467 121.552 121.223 -0.230 0.000 2.012 340 L HA -0.235 4.106 4.340 0.002 0.000 0.210 340 L C 2.388 178.915 176.870 -0.572 0.000 1.073 340 L CA 1.324 55.915 54.840 -0.415 0.000 0.748 340 L CB -0.360 41.338 42.059 -0.602 0.000 0.891 340 L HN 0.054 nan 8.230 nan 0.000 0.431 341 K N 0.395 120.391 120.400 -0.675 0.000 2.002 341 K HA -0.224 4.098 4.320 0.002 0.000 0.209 341 K C 2.191 178.665 176.600 -0.210 0.000 1.048 341 K CA 1.441 57.461 56.287 -0.446 0.000 0.930 341 K CB -0.006 32.325 32.500 -0.282 0.000 0.714 341 K HN 0.109 nan 8.250 nan 0.000 0.438 342 K N 0.433 120.759 120.400 -0.124 0.000 2.089 342 K HA -0.239 4.082 4.320 0.002 0.000 0.210 342 K C 2.223 178.763 176.600 -0.100 0.000 1.048 342 K CA 2.141 58.420 56.287 -0.012 0.000 0.926 342 K CB -0.209 32.367 32.500 0.125 0.000 0.714 342 K HN 0.323 nan 8.250 nan 0.000 0.448 343 M N 0.274 119.714 119.600 -0.267 0.000 2.065 343 M HA -0.228 4.253 4.480 0.002 0.000 0.259 343 M C 2.141 178.145 176.300 -0.493 0.000 1.069 343 M CA 2.017 56.858 55.300 -0.764 0.000 1.110 343 M CB -0.178 31.998 32.600 -0.708 0.000 1.328 343 M HN 0.194 nan 8.290 nan 0.000 0.405 344 A N 0.421 123.066 122.820 -0.292 0.000 1.940 344 A HA -0.181 4.140 4.320 0.002 0.000 0.219 344 A C 2.142 179.653 177.584 -0.122 0.000 1.176 344 A CA 1.588 53.524 52.037 -0.168 0.000 0.631 344 A CB -0.659 18.301 19.000 -0.067 0.000 0.814 344 A HN 0.517 nan 8.150 nan 0.000 0.446 345 R N -0.891 119.546 120.500 -0.104 0.000 2.062 345 R HA -0.054 4.287 4.340 0.002 0.000 0.229 345 R C 2.035 178.306 176.300 -0.049 0.000 1.128 345 R CA 1.610 57.680 56.100 -0.050 0.000 0.960 345 R CB -0.444 29.843 30.300 -0.022 0.000 0.855 345 R HN 0.752 nan 8.270 nan 0.000 0.432 346 E N -0.102 120.059 120.200 -0.065 0.000 2.371 346 E HA -0.056 4.295 4.350 0.002 0.000 0.194 346 E C 1.160 177.729 176.600 -0.052 0.000 1.012 346 E CA 0.235 56.632 56.400 -0.005 0.000 0.860 346 E CB 0.335 30.110 29.700 0.125 0.000 0.811 346 E HN -0.022 nan 8.360 nan 0.000 0.502 347 L N 0.378 121.489 121.223 -0.186 0.000 2.638 347 L HA 0.150 4.491 4.340 0.002 0.000 0.232 347 L C -0.348 176.446 176.870 -0.128 0.000 1.099 347 L CA 0.530 55.249 54.840 -0.202 0.000 0.883 347 L CB 0.591 42.388 42.059 -0.437 0.000 1.136 347 L HN -0.015 nan 8.230 nan 0.000 0.492 348 D N 0.247 120.585 120.400 -0.104 0.000 2.760 348 D HA -0.141 4.500 4.640 0.002 0.000 0.244 348 D C -0.631 175.637 176.300 -0.054 0.000 1.123 348 D CA 1.096 55.062 54.000 -0.057 0.000 0.719 348 D CB -0.660 40.123 40.800 -0.029 0.000 1.045 348 D HN 0.133 nan 8.370 nan 0.000 0.426 349 V N -2.885 116.986 119.914 -0.072 0.000 2.971 349 V HA 0.709 4.830 4.120 0.002 0.000 0.309 349 V C 0.522 176.598 176.094 -0.029 0.000 1.130 349 V CA -1.165 61.105 62.300 -0.051 0.000 0.964 349 V CB 2.252 34.027 31.823 -0.080 0.000 1.029 349 V HN -0.048 nan 8.190 nan 0.000 0.427 350 V N 3.289 123.206 119.914 0.004 0.000 2.485 350 V HA 0.217 4.338 4.120 0.002 0.000 0.287 350 V C 0.317 176.410 176.094 -0.002 0.000 1.022 350 V CA 0.067 62.377 62.300 0.016 0.000 1.067 350 V CB 0.862 32.717 31.823 0.053 0.000 0.967 350 V HN 0.705 nan 8.190 nan 0.000 0.479 351 V N 7.404 127.328 119.914 0.018 0.000 2.334 351 V HA 0.439 4.560 4.120 0.002 0.000 0.281 351 V C 0.001 176.117 176.094 0.036 0.000 1.016 351 V CA -0.278 62.063 62.300 0.068 0.000 0.832 351 V CB 1.258 33.167 31.823 0.143 0.000 0.999 351 V HN 0.665 nan 8.190 nan 0.000 0.439 352 I N 4.487 125.034 120.570 -0.038 0.000 2.330 352 I HA 0.703 4.874 4.170 0.002 0.000 0.289 352 I C 0.324 176.415 176.117 -0.043 0.000 1.001 352 I CA -0.389 60.828 61.300 -0.137 0.000 1.193 352 I CB 1.657 39.555 38.000 -0.170 0.000 1.345 352 I HN 0.632 nan 8.210 nan 0.000 0.461 353 A N 7.337 130.103 122.820 -0.091 0.000 2.304 353 A HA 0.704 5.026 4.320 0.002 0.000 0.314 353 A C -0.793 176.772 177.584 -0.032 0.000 1.187 353 A CA -0.541 51.500 52.037 0.007 0.000 0.810 353 A CB 0.837 19.914 19.000 0.129 0.000 1.183 353 A HN 0.541 nan 8.150 nan 0.000 0.487 354 L N 1.849 123.093 121.223 0.036 0.000 2.416 354 L HA 0.528 4.869 4.340 0.002 0.000 0.272 354 L C 0.925 177.803 176.870 0.013 0.000 1.161 354 L CA 0.975 55.844 54.840 0.048 0.000 0.845 354 L CB 1.254 43.388 42.059 0.125 0.000 1.119 354 L HN 0.766 nan 8.230 nan 0.000 0.464 355 S N 1.792 117.477 115.700 -0.025 0.000 2.732 355 S HA 0.766 5.237 4.470 0.002 0.000 0.293 355 S C -1.329 173.205 174.600 -0.110 0.000 1.159 355 S CA -0.724 57.422 58.200 -0.089 0.000 0.847 355 S CB 1.555 64.730 63.200 -0.042 0.000 1.169 355 S HN 0.623 nan 8.310 nan 0.000 0.501 356 Q N 1.309 121.014 119.800 -0.158 0.000 2.387 356 Q HA 0.711 5.052 4.340 0.002 0.000 0.273 356 Q C -1.305 174.659 176.000 -0.061 0.000 1.089 356 Q CA -1.001 54.728 55.803 -0.124 0.000 0.824 356 Q CB 1.532 30.141 28.738 -0.215 0.000 1.367 356 Q HN 0.587 nan 8.270 nan 0.000 0.443 357 L N 1.049 122.245 121.223 -0.045 0.000 2.344 357 L HA 0.410 4.751 4.340 0.002 0.000 0.272 357 L C 0.387 177.227 176.870 -0.049 0.000 1.035 357 L CA -1.064 53.742 54.840 -0.058 0.000 0.807 357 L CB 1.918 43.911 42.059 -0.110 0.000 1.237 357 L HN 0.777 nan 8.230 nan 0.000 0.442 358 S N 0.927 116.596 115.700 -0.053 0.000 2.593 358 S HA -0.073 4.398 4.470 0.002 0.000 0.300 358 S C 1.281 175.866 174.600 -0.024 0.000 1.267 358 S CA -0.012 58.167 58.200 -0.036 0.000 1.065 358 S CB 0.237 63.413 63.200 -0.040 0.000 0.807 358 S HN 0.675 nan 8.310 nan 0.000 0.499 359 R N 3.040 123.537 120.500 -0.005 0.000 2.355 359 R HA -0.101 4.240 4.340 0.002 0.000 0.219 359 R C 1.962 178.268 176.300 0.009 0.000 1.107 359 R CA 1.501 57.609 56.100 0.015 0.000 1.021 359 R CB -0.157 30.157 30.300 0.022 0.000 0.852 359 R HN 0.816 nan 8.270 nan 0.000 0.475 360 Q N -0.178 119.615 119.800 -0.011 0.000 2.435 360 Q HA -0.041 4.300 4.340 0.002 0.000 0.207 360 Q C 1.526 177.504 176.000 -0.036 0.000 0.956 360 Q CA 0.499 56.290 55.803 -0.020 0.000 0.917 360 Q CB 0.394 29.115 28.738 -0.028 0.000 0.997 360 Q HN 0.257 nan 8.270 nan 0.000 0.497 361 V N 1.005 120.893 119.914 -0.044 0.000 2.490 361 V HA -0.225 3.896 4.120 0.002 0.000 0.250 361 V C 1.429 177.481 176.094 -0.070 0.000 1.061 361 V CA 1.843 64.097 62.300 -0.076 0.000 1.064 361 V CB -0.313 31.458 31.823 -0.086 0.000 0.670 361 V HN 0.388 nan 8.190 nan 0.000 0.461 362 E N -0.247 119.950 120.200 -0.005 0.000 2.511 362 E HA -0.116 4.235 4.350 0.002 0.000 0.196 362 E C 1.377 177.979 176.600 0.003 0.000 1.066 362 E CA 0.042 56.458 56.400 0.027 0.000 0.871 362 E CB 0.078 29.871 29.700 0.155 0.000 0.863 362 E HN 0.418 nan 8.360 nan 0.000 0.520 363 Q N 1.236 121.025 119.800 -0.018 0.000 2.225 363 Q HA 0.148 4.489 4.340 0.002 0.000 0.259 363 Q C -0.623 175.354 176.000 -0.038 0.000 0.872 363 Q CA -0.057 55.735 55.803 -0.018 0.000 1.042 363 Q CB 0.094 28.825 28.738 -0.011 0.000 1.142 363 Q HN 0.021 nan 8.270 nan 0.000 0.463 364 R N -1.300 119.163 120.500 -0.061 0.000 2.950 364 R HA 0.393 4.735 4.340 0.002 0.000 0.253 364 R C 0.342 176.595 176.300 -0.077 0.000 1.168 364 R CA -0.639 55.418 56.100 -0.071 0.000 1.014 364 R CB 0.738 30.982 30.300 -0.093 0.000 1.228 364 R HN 0.110 nan 8.270 nan 0.000 0.487 365 Q N 0.055 119.811 119.800 -0.073 0.000 2.204 365 Q HA -0.002 4.339 4.340 0.002 0.000 0.198 365 Q C -0.357 175.590 176.000 -0.089 0.000 0.946 365 Q CA 0.830 56.594 55.803 -0.065 0.000 0.859 365 Q CB 0.310 29.020 28.738 -0.047 0.000 0.946 365 Q HN 0.323 nan 8.270 nan 0.000 0.474 366 D N 0.653 120.983 120.400 -0.115 0.000 2.412 366 D HA 0.050 4.691 4.640 0.002 0.000 0.224 366 D C 0.011 176.171 176.300 -0.233 0.000 1.093 366 D CA -0.187 53.718 54.000 -0.159 0.000 0.850 366 D CB 0.725 41.436 40.800 -0.148 0.000 1.046 366 D HN -0.142 nan 8.370 nan 0.000 0.507 367 K N 2.753 122.976 120.400 -0.295 0.000 2.551 367 K HA 0.010 4.332 4.320 0.002 0.000 0.192 367 K C 0.583 176.936 176.600 -0.412 0.000 1.027 367 K CA -0.092 55.959 56.287 -0.393 0.000 1.059 367 K CB -0.154 31.896 32.500 -0.750 0.000 0.831 367 K HN 0.250 nan 8.250 nan 0.000 0.508 368 R N 2.486 122.667 120.500 -0.531 0.000 2.316 368 R HA 0.107 4.448 4.340 0.002 0.000 0.314 368 R C -2.360 173.716 176.300 -0.374 0.000 1.069 368 R CA -1.595 54.134 56.100 -0.618 0.000 0.959 368 R CB 0.364 30.327 30.300 -0.561 0.000 0.987 368 R HN -0.074 nan 8.270 nan 0.000 0.446 369 P HA 0.028 nan 4.420 nan 0.000 0.271 369 P C -0.617 176.375 177.300 -0.513 0.000 1.216 369 P CA 0.185 62.968 63.100 -0.529 0.000 0.776 369 P CB 0.866 32.092 31.700 -0.791 0.000 0.881 370 M N 0.880 120.202 119.600 -0.464 0.000 2.821 370 M HA 0.424 4.905 4.480 0.002 0.000 0.294 370 M C 0.112 176.342 176.300 -0.117 0.000 1.195 370 M CA -0.759 54.438 55.300 -0.172 0.000 0.784 370 M CB 0.539 33.090 32.600 -0.083 0.000 1.755 370 M HN -0.101 nan 8.290 nan 0.000 0.477 371 L N 0.918 122.229 121.223 0.145 0.000 2.093 371 L HA -0.077 4.264 4.340 0.002 0.000 0.208 371 L C 2.851 179.769 176.870 0.079 0.000 1.085 371 L CA 2.096 57.067 54.840 0.220 0.000 0.755 371 L CB -0.817 41.340 42.059 0.163 0.000 0.904 371 L HN 1.013 nan 8.230 nan 0.000 0.435 372 S N -1.490 114.217 115.700 0.012 0.000 2.469 372 S HA -0.171 4.301 4.470 0.002 0.000 0.238 372 S C 1.456 176.034 174.600 -0.037 0.000 0.998 372 S CA 1.110 59.304 58.200 -0.010 0.000 0.957 372 S CB -0.505 62.682 63.200 -0.022 0.000 0.764 372 S HN 0.408 nan 8.310 nan 0.000 0.514 373 D N 1.390 121.737 120.400 -0.088 0.000 2.371 373 D HA 0.118 4.759 4.640 0.002 0.000 0.221 373 D C 0.215 176.469 176.300 -0.076 0.000 0.986 373 D CA 0.273 54.199 54.000 -0.123 0.000 0.899 373 D CB -0.228 40.425 40.800 -0.245 0.000 0.902 373 D HN 0.453 nan 8.370 nan 0.000 0.530 374 L N 1.861 123.075 121.223 -0.015 0.000 2.448 374 L HA 0.112 4.453 4.340 0.002 0.000 0.278 374 L C 1.799 178.673 176.870 0.007 0.000 1.201 374 L CA -0.258 54.596 54.840 0.023 0.000 1.036 374 L CB 0.314 42.419 42.059 0.076 0.000 1.325 374 L HN -0.115 nan 8.230 nan 0.000 0.441 375 R N 2.037 122.532 120.500 -0.009 0.000 2.343 375 R HA -0.221 4.120 4.340 0.002 0.000 0.182 375 R C 1.780 178.080 176.300 -0.001 0.000 0.893 375 R CA 2.305 58.399 56.100 -0.010 0.000 1.022 375 R CB 0.045 30.337 30.300 -0.014 0.000 0.658 375 R HN 0.695 nan 8.270 nan 0.000 0.521 376 E N 1.097 121.296 120.200 -0.001 0.000 2.048 376 E HA -0.157 4.194 4.350 0.002 0.000 0.202 376 E C 0.808 177.414 176.600 0.010 0.000 1.021 376 E CA 1.439 57.841 56.400 0.004 0.000 0.825 376 E CB -0.973 28.728 29.700 0.003 0.000 0.756 376 E HN 0.474 nan 8.360 nan 0.000 0.454 377 S N 0.434 116.142 115.700 0.014 0.000 2.998 377 S HA 0.160 4.631 4.470 0.002 0.000 0.348 377 S C 1.046 175.663 174.600 0.028 0.000 1.210 377 S CA -0.228 57.987 58.200 0.025 0.000 1.118 377 S CB 0.667 63.888 63.200 0.034 0.000 0.832 377 S HN 0.462 nan 8.310 nan 0.000 0.516 378 G N 2.268 111.084 108.800 0.026 0.000 2.641 378 G HA2 -0.019 3.942 3.960 0.002 0.000 0.211 378 G HA3 -0.019 3.942 3.960 0.002 0.000 0.211 378 G C 1.019 175.939 174.900 0.033 0.000 1.190 378 G CA -0.112 45.003 45.100 0.026 0.000 0.842 378 G HN 0.631 nan 8.290 nan 0.000 0.585 379 Q N 0.263 120.082 119.800 0.031 0.000 2.547 379 Q HA 0.154 4.495 4.340 0.002 0.000 0.217 379 Q C 1.826 177.860 176.000 0.057 0.000 0.978 379 Q CA 0.062 55.886 55.803 0.035 0.000 0.962 379 Q CB -0.259 28.493 28.738 0.024 0.000 0.990 379 Q HN 0.362 nan 8.270 nan 0.000 0.538 380 L N 0.158 121.421 121.223 0.066 0.000 2.056 380 L HA -0.082 4.259 4.340 0.002 0.000 0.202 380 L C 1.856 178.785 176.870 0.099 0.000 1.086 380 L CA 2.369 57.269 54.840 0.100 0.000 0.758 380 L CB -1.157 40.952 42.059 0.083 0.000 0.912 380 L HN 0.549 nan 8.230 nan 0.000 0.446 381 E N -0.741 119.499 120.200 0.067 0.000 2.219 381 E HA -0.311 4.040 4.350 0.002 0.000 0.198 381 E C 1.863 178.494 176.600 0.051 0.000 0.998 381 E CA 1.625 58.055 56.400 0.049 0.000 0.818 381 E CB -0.342 29.389 29.700 0.052 0.000 0.741 381 E HN 0.602 nan 8.360 nan 0.000 0.477 382 Q N 0.297 120.132 119.800 0.059 0.000 2.083 382 Q HA -0.096 4.245 4.340 0.002 0.000 0.198 382 Q C 1.441 177.487 176.000 0.076 0.000 0.969 382 Q CA 1.454 57.290 55.803 0.056 0.000 0.838 382 Q CB 0.238 29.002 28.738 0.044 0.000 0.900 382 Q HN 0.312 nan 8.270 nan 0.000 0.436 383 D N -0.015 120.451 120.400 0.110 0.000 2.355 383 D HA 0.084 4.725 4.640 0.002 0.000 0.218 383 D C -0.160 176.320 176.300 0.300 0.000 1.004 383 D CA 0.205 54.294 54.000 0.149 0.000 0.880 383 D CB 0.180 41.039 40.800 0.099 0.000 0.911 383 D HN 0.156 nan 8.370 nan 0.000 0.528 384 A N 0.613 123.570 122.820 0.228 0.000 2.340 384 A HA 0.246 4.567 4.320 0.002 0.000 0.268 384 A C 0.520 178.122 177.584 0.029 0.000 1.100 384 A CA -0.318 51.778 52.037 0.098 0.000 0.803 384 A CB 0.803 19.726 19.000 -0.129 0.000 1.043 384 A HN -0.192 nan 8.150 nan 0.000 0.488 385 D N 0.300 120.684 120.400 -0.028 0.000 2.394 385 D HA 0.168 4.809 4.640 0.002 0.000 0.226 385 D C 0.052 176.303 176.300 -0.082 0.000 0.990 385 D CA 1.189 55.185 54.000 -0.007 0.000 0.902 385 D CB 0.222 41.043 40.800 0.034 0.000 1.038 385 D HN 0.475 nan 8.370 nan 0.000 0.499 386 I N 1.774 122.224 120.570 -0.201 0.000 2.714 386 I HA 0.242 4.413 4.170 0.002 0.000 0.276 386 I C -0.604 175.328 176.117 -0.307 0.000 1.196 386 I CA -0.425 60.717 61.300 -0.263 0.000 1.068 386 I CB 1.509 39.322 38.000 -0.312 0.000 1.291 386 I HN -0.256 nan 8.210 nan 0.000 0.530 387 I N 5.337 125.723 120.570 -0.307 0.000 2.505 387 I HA 0.034 4.206 4.170 0.002 0.000 0.287 387 I C 0.502 176.302 176.117 -0.528 0.000 1.104 387 I CA 0.467 61.504 61.300 -0.440 0.000 1.387 387 I CB 0.312 38.039 38.000 -0.454 0.000 1.404 387 I HN 0.621 nan 8.210 nan 0.000 0.528 388 E N 7.021 126.912 120.200 -0.515 0.000 2.220 388 E HA 0.441 4.793 4.350 0.002 0.000 0.256 388 E C -1.369 174.999 176.600 -0.386 0.000 0.881 388 E CA -0.738 55.416 56.400 -0.410 0.000 0.766 388 E CB 1.145 30.741 29.700 -0.173 0.000 1.187 388 E HN 0.187 nan 8.360 nan 0.000 0.419 389 F N 2.035 121.929 119.950 -0.094 0.000 2.371 389 F HA 0.376 4.904 4.527 0.002 0.000 0.329 389 F C 0.076 175.790 175.800 -0.143 0.000 1.107 389 F CA -0.966 56.976 58.000 -0.098 0.000 1.137 389 F CB 0.550 39.509 39.000 -0.069 0.000 1.214 389 F HN 0.390 nan 8.300 nan 0.000 0.536 390 L N 2.243 123.500 121.223 0.056 0.000 2.331 390 L HA 0.450 4.791 4.340 0.002 0.000 0.275 390 L C -1.307 175.608 176.870 0.075 0.000 1.022 390 L CA -0.894 53.894 54.840 -0.087 0.000 0.812 390 L CB 1.405 43.317 42.059 -0.245 0.000 1.257 390 L HN 0.543 nan 8.230 nan 0.000 0.435 391 Y N 2.495 122.739 120.300 -0.093 0.000 2.298 391 Y HA 0.481 5.032 4.550 0.002 0.000 0.322 391 Y C -0.736 175.154 175.900 -0.016 0.000 1.138 391 Y CA -0.798 57.288 58.100 -0.023 0.000 1.127 391 Y CB 1.055 39.518 38.460 0.005 0.000 1.178 391 Y HN 0.519 nan 8.280 nan 0.000 0.428 392 R N 4.161 124.356 120.500 -0.509 0.000 2.198 392 R HA 0.135 4.476 4.340 0.002 0.000 0.339 392 R C 0.181 176.091 176.300 -0.650 0.000 1.020 392 R CA -0.255 55.578 56.100 -0.446 0.000 0.864 392 R CB 0.893 31.015 30.300 -0.297 0.000 1.105 392 R HN 0.827 nan 8.270 nan 0.000 0.463 393 D N 1.638 121.746 120.400 -0.485 0.000 2.224 393 D HA -0.143 4.498 4.640 0.002 0.000 0.205 393 D C 0.723 177.000 176.300 -0.038 0.000 0.965 393 D CA 1.079 54.939 54.000 -0.234 0.000 0.852 393 D CB 0.378 41.226 40.800 0.080 0.000 0.947 393 D HN 0.559 nan 8.370 nan 0.000 0.494 394 D N -1.045 119.326 120.400 -0.049 0.000 2.346 394 D HA -0.139 4.503 4.640 0.002 0.000 0.248 394 D C 1.055 177.343 176.300 -0.019 0.000 1.173 394 D CA -0.039 53.952 54.000 -0.015 0.000 0.878 394 D CB -0.580 40.217 40.800 -0.006 0.000 0.919 394 D HN 0.407 nan 8.370 nan 0.000 0.513 395 Y N -0.114 120.053 120.300 -0.222 0.000 2.559 395 Y HA 0.097 4.648 4.550 0.002 0.000 0.279 395 Y C 1.000 176.672 175.900 -0.380 0.000 1.117 395 Y CA 0.526 58.410 58.100 -0.359 0.000 1.263 395 Y CB 0.192 38.305 38.460 -0.578 0.000 1.230 395 Y HN -0.170 nan 8.280 nan 0.000 0.528 396 Y N -0.570 119.694 120.300 -0.061 0.000 2.510 396 Y HA 0.194 4.745 4.550 0.002 0.000 0.273 396 Y C 0.055 175.914 175.900 -0.070 0.000 1.119 396 Y CA 0.268 58.316 58.100 -0.087 0.000 1.286 396 Y CB 0.475 38.973 38.460 0.063 0.000 1.061 396 Y HN -0.103 nan 8.280 nan 0.000 0.542 397 D N -0.206 120.239 120.400 0.075 0.000 2.542 397 D HA 0.180 4.821 4.640 0.002 0.000 0.252 397 D C 0.378 176.675 176.300 -0.005 0.000 1.222 397 D CA -0.207 53.818 54.000 0.041 0.000 0.895 397 D CB 1.324 42.169 40.800 0.075 0.000 1.207 397 D HN -0.156 nan 8.370 nan 0.000 0.558 398 K N 1.745 122.130 120.400 -0.026 0.000 2.211 398 K HA -0.053 4.268 4.320 0.002 0.000 0.203 398 K C 0.062 176.653 176.600 -0.015 0.000 1.050 398 K CA 0.793 57.060 56.287 -0.033 0.000 0.945 398 K CB 0.306 32.782 32.500 -0.040 0.000 0.732 398 K HN 0.508 nan 8.250 nan 0.000 0.451 399 E N 1.500 121.698 120.200 -0.003 0.000 3.170 399 E HA 0.080 4.431 4.350 0.002 0.000 0.212 399 E C -0.874 175.735 176.600 0.014 0.000 1.143 399 E CA -0.320 56.082 56.400 0.003 0.000 1.139 399 E CB 0.822 30.524 29.700 0.003 0.000 1.346 399 E HN 0.050 nan 8.360 nan 0.000 0.432 400 S N 0.050 115.760 115.700 0.017 0.000 2.541 400 S HA 0.212 4.683 4.470 0.002 0.000 0.283 400 S C 0.812 175.428 174.600 0.026 0.000 1.196 400 S CA -0.820 57.398 58.200 0.030 0.000 1.062 400 S CB 1.601 64.823 63.200 0.037 0.000 1.009 400 S HN 0.318 nan 8.310 nan 0.000 0.502 401 E N 1.543 121.762 120.200 0.031 0.000 2.418 401 E HA -0.007 4.344 4.350 0.002 0.000 0.197 401 E C -0.116 176.501 176.600 0.029 0.000 1.026 401 E CA 0.477 56.893 56.400 0.027 0.000 0.862 401 E CB 0.060 29.776 29.700 0.028 0.000 0.799 401 E HN 0.558 nan 8.360 nan 0.000 0.518 402 S N 1.524 117.245 115.700 0.036 0.000 2.912 402 S HA 0.119 4.590 4.470 0.002 0.000 0.184 402 S C -0.184 174.432 174.600 0.026 0.000 1.390 402 S CA -0.453 57.769 58.200 0.037 0.000 1.088 402 S CB 0.278 63.510 63.200 0.054 0.000 1.284 402 S HN 0.108 nan 8.310 nan 0.000 0.502 403 K N 2.516 122.926 120.400 0.017 0.000 2.412 403 K HA 0.072 4.393 4.320 0.002 0.000 0.284 403 K C -0.031 176.574 176.600 0.007 0.000 1.046 403 K CA 0.265 56.557 56.287 0.007 0.000 0.999 403 K CB -0.223 32.277 32.500 -0.001 0.000 0.941 403 K HN 0.582 nan 8.250 nan 0.000 0.474 404 N N 3.128 121.835 118.700 0.011 0.000 2.756 404 N HA -0.172 4.570 4.740 0.002 0.000 0.248 404 N C -1.229 174.311 175.510 0.050 0.000 1.062 404 N CA 0.087 53.151 53.050 0.024 0.000 0.696 404 N CB -0.431 38.038 38.487 -0.030 0.000 0.946 404 N HN 0.392 nan 8.380 nan 0.000 0.548 405 I N 1.565 122.163 120.570 0.048 0.000 2.439 405 I HA 0.265 4.436 4.170 0.002 0.000 0.283 405 I C 0.355 176.491 176.117 0.031 0.000 1.023 405 I CA -0.558 60.773 61.300 0.053 0.000 1.100 405 I CB 1.629 39.657 38.000 0.048 0.000 1.238 405 I HN -0.201 nan 8.210 nan 0.000 0.445 406 V N 6.808 126.748 119.914 0.043 0.000 2.498 406 V HA 0.226 4.347 4.120 0.002 0.000 0.279 406 V C 0.539 176.640 176.094 0.012 0.000 1.048 406 V CA -0.607 61.687 62.300 -0.009 0.000 0.967 406 V CB 1.343 33.173 31.823 0.011 0.000 0.988 406 V HN 0.784 nan 8.190 nan 0.000 0.473 407 E N 4.536 124.752 120.200 0.026 0.000 2.102 407 E HA 0.476 4.827 4.350 0.002 0.000 0.263 407 E C -1.122 175.460 176.600 -0.030 0.000 0.894 407 E CA -0.747 55.672 56.400 0.031 0.000 0.746 407 E CB 1.626 31.388 29.700 0.104 0.000 1.129 407 E HN 0.350 nan 8.360 nan 0.000 0.416 408 V N 5.672 125.508 119.914 -0.129 0.000 2.446 408 V HA 0.074 4.195 4.120 0.002 0.000 0.276 408 V C 0.274 176.323 176.094 -0.074 0.000 1.030 408 V CA 0.122 62.305 62.300 -0.195 0.000 1.033 408 V CB -0.177 31.483 31.823 -0.271 0.000 0.993 408 V HN 0.708 nan 8.190 nan 0.000 0.477 409 I N 6.489 127.036 120.570 -0.038 0.000 2.337 409 I HA 0.326 4.498 4.170 0.002 0.000 0.285 409 I C -0.321 175.767 176.117 -0.048 0.000 1.041 409 I CA -0.537 60.767 61.300 0.007 0.000 1.199 409 I CB 1.218 39.273 38.000 0.092 0.000 1.370 409 I HN 0.408 nan 8.210 nan 0.000 0.470 410 I N 5.535 126.076 120.570 -0.049 0.000 2.406 410 I HA 0.077 4.248 4.170 0.002 0.000 0.293 410 I C 1.316 177.395 176.117 -0.062 0.000 1.101 410 I CA 0.674 61.923 61.300 -0.084 0.000 1.334 410 I CB 1.205 39.190 38.000 -0.024 0.000 1.421 410 I HN 0.663 nan 8.210 nan 0.000 0.513 411 A N 6.210 128.945 122.820 -0.141 0.000 2.147 411 A HA 0.168 4.489 4.320 0.002 0.000 0.211 411 A C 1.001 178.561 177.584 -0.039 0.000 1.160 411 A CA 0.379 52.386 52.037 -0.050 0.000 0.781 411 A CB 0.112 19.119 19.000 0.012 0.000 0.842 411 A HN 0.566 nan 8.150 nan 0.000 0.475 412 K N 0.093 120.445 120.400 -0.080 0.000 2.553 412 K HA 0.365 4.686 4.320 0.002 0.000 0.250 412 K C -2.132 174.479 176.600 0.019 0.000 0.953 412 K CA -0.589 55.685 56.287 -0.021 0.000 0.800 412 K CB 1.083 33.555 32.500 -0.047 0.000 1.243 412 K HN 0.221 nan 8.250 nan 0.000 0.435 413 H N 4.139 123.198 119.070 -0.017 0.000 2.924 413 H HA 0.276 4.833 4.556 0.002 0.000 0.333 413 H C 0.031 175.368 175.328 0.014 0.000 0.979 413 H CA -0.511 55.540 56.048 0.005 0.000 1.326 413 H CB 1.416 31.192 29.762 0.023 0.000 1.600 413 H HN 0.751 nan 8.280 nan 0.000 0.520 414 R N 2.084 122.764 120.500 0.301 0.000 2.073 414 R HA -0.070 4.272 4.340 0.002 0.000 0.229 414 R C 0.025 176.377 176.300 0.087 0.000 1.120 414 R CA 1.874 58.062 56.100 0.147 0.000 0.967 414 R CB 0.298 30.666 30.300 0.114 0.000 0.862 414 R HN 0.651 nan 8.270 nan 0.000 0.436 415 D N -1.540 118.926 120.400 0.110 0.000 2.427 415 D HA 0.213 4.854 4.640 0.002 0.000 0.224 415 D C 0.296 176.403 176.300 -0.322 0.000 1.157 415 D CA -0.245 53.731 54.000 -0.040 0.000 0.828 415 D CB 0.989 41.818 40.800 0.047 0.000 0.974 415 D HN 0.215 nan 8.370 nan 0.000 0.498 416 G N -0.088 108.307 108.800 -0.676 0.000 2.634 416 G HA2 0.542 4.503 3.960 0.002 0.000 0.309 416 G HA3 0.542 4.503 3.960 0.002 0.000 0.309 416 G C -3.118 171.533 174.900 -0.414 0.000 1.299 416 G CA -1.186 43.388 45.100 -0.877 0.000 0.798 416 G HN -0.019 nan 8.290 nan 0.000 0.490 417 P HA 0.580 nan 4.420 nan 0.000 0.283 417 P C 0.175 177.539 177.300 0.106 0.000 1.278 417 P CA -0.521 62.577 63.100 -0.002 0.000 0.834 417 P CB 1.843 33.553 31.700 0.018 0.000 1.150 418 V N -3.672 116.289 119.914 0.079 0.000 3.488 418 V HA 1.002 5.124 4.120 0.002 0.000 0.291 418 V C 0.306 176.436 176.094 0.059 0.000 1.163 418 V CA -0.194 62.153 62.300 0.078 0.000 0.971 418 V CB 0.202 32.056 31.823 0.053 0.000 1.245 418 V HN 1.050 nan 8.190 nan 0.000 0.456 419 G N -0.949 107.876 108.800 0.042 0.000 2.340 419 G HA2 0.322 4.283 3.960 0.002 0.000 0.527 419 G HA3 0.322 4.283 3.960 0.002 0.000 0.527 419 G C -0.734 174.181 174.900 0.025 0.000 1.381 419 G CA -0.296 44.824 45.100 0.033 0.000 1.001 419 G HN 1.114 nan 8.290 nan 0.000 0.626 420 T N 0.183 114.749 114.554 0.021 0.000 2.794 420 T HA 0.622 4.973 4.350 0.002 0.000 0.280 420 T C -0.001 174.708 174.700 0.016 0.000 0.987 420 T CA -0.451 61.658 62.100 0.015 0.000 0.993 420 T CB 1.758 70.635 68.868 0.015 0.000 0.939 420 T HN 0.888 nan 8.240 nan 0.000 0.449 421 V N 3.140 123.057 119.914 0.005 0.000 2.448 421 V HA 0.452 4.573 4.120 0.002 0.000 0.295 421 V C 0.050 176.140 176.094 -0.006 0.000 1.025 421 V CA -0.762 61.541 62.300 0.005 0.000 0.859 421 V CB 1.919 33.743 31.823 0.003 0.000 0.988 421 V HN 0.959 nan 8.190 nan 0.000 0.431 422 S N 6.043 121.753 115.700 0.016 0.000 2.508 422 S HA 0.792 5.263 4.470 0.002 0.000 0.284 422 S C -0.493 174.130 174.600 0.039 0.000 1.192 422 S CA -0.485 57.731 58.200 0.028 0.000 1.070 422 S CB 0.913 64.139 63.200 0.043 0.000 1.004 422 S HN 0.499 nan 8.310 nan 0.000 0.493 423 L N 1.614 122.871 121.223 0.056 0.000 2.371 423 L HA 0.734 5.075 4.340 0.002 0.000 0.262 423 L C -0.171 176.789 176.870 0.151 0.000 1.006 423 L CA -1.189 53.722 54.840 0.119 0.000 0.818 423 L CB 1.791 43.932 42.059 0.136 0.000 1.354 423 L HN 0.670 nan 8.230 nan 0.000 0.415 424 A N 1.720 124.632 122.820 0.153 0.000 2.302 424 A HA 0.458 4.779 4.320 0.002 0.000 0.295 424 A C -0.976 176.648 177.584 0.066 0.000 1.235 424 A CA -0.097 51.998 52.037 0.098 0.000 0.876 424 A CB -0.102 18.940 19.000 0.069 0.000 1.133 424 A HN 0.459 nan 8.150 nan 0.000 0.533 425 F N 5.196 125.031 119.950 -0.192 0.000 2.411 425 F HA 0.472 5.000 4.527 0.002 0.000 0.355 425 F C -0.238 175.377 175.800 -0.309 0.000 1.117 425 F CA -1.555 56.179 58.000 -0.444 0.000 1.139 425 F CB 0.785 39.506 39.000 -0.465 0.000 1.120 425 F HN 0.406 nan 8.300 nan 0.000 0.493 426 I N 7.915 127.972 120.570 -0.856 0.000 2.276 426 I HA 0.136 4.307 4.170 0.002 0.000 0.290 426 I C 1.108 176.535 176.117 -1.150 0.000 1.109 426 I CA -0.239 60.599 61.300 -0.769 0.000 1.229 426 I CB 0.705 38.437 38.000 -0.446 0.000 1.452 426 I HN 0.701 nan 8.210 nan 0.000 0.497 427 K N 3.518 123.271 120.400 -1.079 0.000 2.173 427 K HA -0.205 4.116 4.320 0.002 0.000 0.207 427 K C 1.251 177.536 176.600 -0.525 0.000 1.046 427 K CA 1.603 57.403 56.287 -0.811 0.000 0.929 427 K CB 0.214 32.515 32.500 -0.331 0.000 0.720 427 K HN 0.583 nan 8.250 nan 0.000 0.453 428 E N -0.652 119.191 120.200 -0.595 0.000 2.230 428 E HA -0.095 4.256 4.350 0.002 0.000 0.192 428 E C 1.025 177.432 176.600 -0.321 0.000 0.987 428 E CA 0.829 56.927 56.400 -0.504 0.000 0.841 428 E CB 0.175 29.456 29.700 -0.697 0.000 0.783 428 E HN 0.527 nan 8.360 nan 0.000 0.481 429 Y N -0.773 119.409 120.300 -0.196 0.000 2.481 429 Y HA 0.308 4.860 4.550 0.002 0.000 0.247 429 Y C 1.346 177.187 175.900 -0.099 0.000 1.151 429 Y CA -0.305 57.721 58.100 -0.124 0.000 1.238 429 Y CB 1.226 39.625 38.460 -0.102 0.000 1.179 429 Y HN 0.020 nan 8.280 nan 0.000 0.524 430 G N 2.153 110.896 108.800 -0.094 0.000 2.283 430 G HA2 -0.320 3.641 3.960 0.002 0.000 0.280 430 G HA3 -0.320 3.641 3.960 0.002 0.000 0.280 430 G C -0.397 174.588 174.900 0.142 0.000 1.029 430 G CA 0.368 45.488 45.100 0.033 0.000 0.840 430 G HN 0.386 nan 8.290 nan 0.000 0.505 431 N N -0.672 118.013 118.700 -0.024 0.000 2.417 431 N HA 0.735 5.476 4.740 0.002 0.000 0.300 431 N C -0.752 174.790 175.510 0.054 0.000 1.102 431 N CA -0.675 52.462 53.050 0.146 0.000 0.886 431 N CB 0.849 39.431 38.487 0.157 0.000 1.203 431 N HN 0.001 nan 8.380 nan 0.000 0.496 432 F N 0.948 121.083 119.950 0.309 0.000 2.495 432 F HA 0.479 5.007 4.527 0.002 0.000 0.327 432 F C 0.176 176.173 175.800 0.329 0.000 1.103 432 F CA -0.750 57.474 58.000 0.374 0.000 0.949 432 F CB 1.755 41.070 39.000 0.526 0.000 1.142 432 F HN 0.004 nan 8.300 nan 0.000 0.457 433 V N 3.016 123.158 119.914 0.380 0.000 2.715 433 V HA 0.365 4.486 4.120 0.002 0.000 0.310 433 V C -0.241 176.015 176.094 0.271 0.000 1.054 433 V CA -1.243 61.223 62.300 0.276 0.000 0.928 433 V CB 1.881 33.798 31.823 0.157 0.000 1.007 433 V HN 0.666 nan 8.190 nan 0.000 0.437 434 N N 2.779 121.620 118.700 0.236 0.000 2.467 434 N HA 0.600 5.341 4.740 0.002 0.000 0.262 434 N C -0.817 174.770 175.510 0.129 0.000 1.234 434 N CA -0.257 52.913 53.050 0.199 0.000 0.952 434 N CB 1.669 40.258 38.487 0.171 0.000 1.158 434 N HN 0.437 nan 8.380 nan 0.000 0.463 435 L N -0.075 121.212 121.223 0.106 0.000 2.257 435 L HA 0.369 4.710 4.340 0.002 0.000 0.257 435 L C 0.384 177.290 176.870 0.061 0.000 1.033 435 L CA -0.884 54.002 54.840 0.076 0.000 0.835 435 L CB 1.065 43.165 42.059 0.070 0.000 1.398 435 L HN 0.594 nan 8.230 nan 0.000 0.429 436 E N 0.000 120.229 120.200 0.048 0.000 2.725 436 E HA 0.000 4.351 4.350 0.002 0.000 0.291 436 E CA 0.000 56.423 56.400 0.039 0.000 0.976 436 E CB 0.000 29.721 29.700 0.036 0.000 0.812 436 E HN 0.000 nan 8.360 nan 0.000 0.440