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_F 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 0.000 175.392 175.510 -0.196 0.000 1.280 12 N CA 0.000 52.834 53.050 -0.361 0.000 0.885 12 N CB 0.000 37.958 38.487 -0.881 0.000 1.341 13 E N 1.634 121.740 120.200 -0.158 0.000 2.251 13 E HA 0.038 4.386 4.350 -0.002 0.000 0.194 13 E C 0.556 177.074 176.600 -0.136 0.000 0.964 13 E CA 0.403 56.670 56.400 -0.221 0.000 0.868 13 E CB 0.335 29.832 29.700 -0.337 0.000 0.828 13 E HN 0.582 nan 8.360 nan 0.000 0.481 14 Y N 1.189 121.463 120.300 -0.043 0.000 2.070 14 Y HA -0.224 4.325 4.550 -0.003 0.000 0.280 14 Y C 2.524 178.375 175.900 -0.081 0.000 1.148 14 Y CA 1.377 59.459 58.100 -0.030 0.000 1.125 14 Y CB -0.384 38.060 38.460 -0.027 0.000 0.975 14 Y HN 0.047 nan 8.280 nan 0.000 0.492 15 A N -0.403 122.459 122.820 0.070 0.000 2.067 15 A HA -0.176 4.143 4.320 -0.002 0.000 0.219 15 A C 2.060 179.634 177.584 -0.017 0.000 1.158 15 A CA 1.509 53.515 52.037 -0.052 0.000 0.661 15 A CB -0.603 18.486 19.000 0.147 0.000 0.801 15 A HN 0.558 nan 8.150 nan 0.000 0.452 16 E N -0.336 119.892 120.200 0.046 0.000 2.107 16 E HA -0.201 4.148 4.350 -0.002 0.000 0.191 16 E C 2.135 178.924 176.600 0.315 0.000 0.982 16 E CA 1.056 57.570 56.400 0.190 0.000 0.809 16 E CB -0.084 29.729 29.700 0.188 0.000 0.756 16 E HN 0.763 nan 8.360 nan 0.000 0.459 17 Q N -0.036 119.897 119.800 0.222 0.000 2.020 17 Q HA -0.167 4.172 4.340 -0.002 0.000 0.202 17 Q C 2.274 178.294 176.000 0.032 0.000 0.982 17 Q CA 1.359 57.242 55.803 0.134 0.000 0.838 17 Q CB -0.214 28.585 28.738 0.101 0.000 0.899 17 Q HN 0.280 nan 8.270 nan 0.000 0.423 18 A N 0.520 123.317 122.820 -0.038 0.000 1.917 18 A HA -0.198 4.121 4.320 -0.002 0.000 0.219 18 A C 2.356 179.986 177.584 0.076 0.000 1.182 18 A CA 1.762 53.749 52.037 -0.084 0.000 0.633 18 A CB -0.898 17.839 19.000 -0.438 0.000 0.819 18 A HN 0.227 nan 8.150 nan 0.000 0.448 19 V N -0.013 120.004 119.914 0.170 0.000 2.237 19 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 19 V C 2.580 178.836 176.094 0.271 0.000 1.046 19 V CA 1.993 64.509 62.300 0.359 0.000 1.007 19 V CB -0.859 31.191 31.823 0.379 0.000 0.638 19 V HN 0.584 nan 8.190 nan 0.000 0.445 20 L N 0.334 121.675 121.223 0.197 0.000 1.990 20 L HA -0.162 4.177 4.340 -0.002 0.000 0.213 20 L C 2.663 179.468 176.870 -0.110 0.000 1.072 20 L CA 2.027 56.868 54.840 0.002 0.000 0.755 20 L CB -1.291 40.696 42.059 -0.120 0.000 0.889 20 L HN 0.498 nan 8.230 nan 0.000 0.432 21 G N -0.175 108.561 108.800 -0.107 0.000 2.433 21 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.216 21 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.216 21 G C 1.723 176.541 174.900 -0.138 0.000 1.186 21 G CA 1.067 46.079 45.100 -0.146 0.000 0.779 21 G HN 0.512 nan 8.290 nan 0.000 0.543 22 S N 0.412 116.065 115.700 -0.078 0.000 2.440 22 S HA -0.020 4.449 4.470 -0.002 0.000 0.238 22 S C 2.222 176.658 174.600 -0.274 0.000 1.010 22 S CA 1.149 59.270 58.200 -0.131 0.000 0.972 22 S CB -0.284 62.888 63.200 -0.047 0.000 0.774 22 S HN 0.395 nan 8.310 nan 0.000 0.501 23 I N 0.817 121.237 120.570 -0.250 0.000 2.480 23 I HA 0.031 4.200 4.170 -0.002 0.000 0.251 23 I C 2.090 178.023 176.117 -0.307 0.000 1.124 23 I CA 0.692 61.818 61.300 -0.291 0.000 1.444 23 I CB -0.242 37.642 38.000 -0.194 0.000 1.098 23 I HN 0.251 nan 8.210 nan 0.000 0.428 24 L N 0.178 121.197 121.223 -0.340 0.000 2.362 24 L HA -0.138 4.201 4.340 -0.002 0.000 0.219 24 L C 2.240 178.808 176.870 -0.503 0.000 1.134 24 L CA 1.059 55.587 54.840 -0.521 0.000 0.807 24 L CB -0.730 40.968 42.059 -0.600 0.000 0.927 24 L HN 0.269 nan 8.230 nan 0.000 0.447 25 T N -1.764 112.618 114.554 -0.285 0.000 2.983 25 T HA 0.045 4.393 4.350 -0.002 0.000 0.250 25 T C 0.671 175.281 174.700 -0.149 0.000 1.037 25 T CA 0.593 62.599 62.100 -0.155 0.000 1.142 25 T CB 0.230 69.045 68.868 -0.089 0.000 0.876 25 T HN 0.117 nan 8.240 nan 0.000 0.455 26 E N 1.985 122.067 120.200 -0.197 0.000 2.256 26 E HA 0.238 4.587 4.350 -0.002 0.000 0.243 26 E C -2.451 174.021 176.600 -0.213 0.000 0.925 26 E CA -2.235 54.054 56.400 -0.185 0.000 0.748 26 E CB 1.412 30.993 29.700 -0.198 0.000 1.206 26 E HN 0.205 nan 8.360 nan 0.000 0.428 27 P HA -0.071 nan 4.420 nan 0.000 0.269 27 P C 0.484 177.693 177.300 -0.151 0.000 1.376 27 P CA 0.737 63.726 63.100 -0.185 0.000 0.775 27 P CB -0.042 31.562 31.700 -0.159 0.000 1.345 28 E N -1.918 118.194 120.200 -0.147 0.000 2.676 28 E HA 0.103 4.451 4.350 -0.002 0.000 0.222 28 E C 0.840 177.372 176.600 -0.113 0.000 0.968 28 E CA -0.231 56.103 56.400 -0.110 0.000 1.090 28 E CB -0.356 29.294 29.700 -0.083 0.000 1.066 28 E HN 0.061 nan 8.360 nan 0.000 0.496 29 L N 1.133 122.245 121.223 -0.185 0.000 2.375 29 L HA 0.084 4.422 4.340 -0.002 0.000 0.215 29 L C 2.030 178.870 176.870 -0.050 0.000 1.108 29 L CA 0.741 55.443 54.840 -0.230 0.000 0.830 29 L CB -0.204 41.447 42.059 -0.681 0.000 0.959 29 L HN 0.208 nan 8.230 nan 0.000 0.457 30 I N -2.233 118.299 120.570 -0.064 0.000 2.502 30 I HA -0.244 3.924 4.170 -0.002 0.000 0.258 30 I C 2.101 178.250 176.117 0.055 0.000 1.172 30 I CA 1.427 62.733 61.300 0.011 0.000 1.430 30 I CB -0.999 36.930 38.000 -0.119 0.000 1.086 30 I HN 0.050 nan 8.210 nan 0.000 0.440 31 K N 1.051 121.467 120.400 0.026 0.000 2.128 31 K HA 0.049 4.367 4.320 -0.002 0.000 0.202 31 K C 1.887 178.532 176.600 0.075 0.000 1.050 31 K CA 0.878 57.185 56.287 0.034 0.000 0.966 31 K CB -0.238 32.264 32.500 0.004 0.000 0.759 31 K HN 0.488 nan 8.250 nan 0.000 0.454 32 E N -0.178 120.090 120.200 0.113 0.000 2.515 32 E HA -0.093 4.255 4.350 -0.002 0.000 0.201 32 E C -0.047 176.669 176.600 0.194 0.000 1.071 32 E CA 0.189 56.683 56.400 0.158 0.000 0.880 32 E CB 0.042 29.860 29.700 0.197 0.000 0.828 32 E HN 0.033 nan 8.360 nan 0.000 0.540 33 c N 1.494 120.217 118.600 0.205 0.000 2.887 33 c HA 0.274 4.842 4.570 -0.002 0.000 0.379 33 c C -2.690 171.452 174.090 0.088 0.000 1.064 33 c CA -1.783 54.610 56.329 0.105 0.000 1.282 33 c CB 0.898 43.413 42.510 0.009 0.000 1.749 33 c HN 0.048 nan 8.230 nan 0.000 0.489 34 P HA 0.559 nan 4.420 nan 0.000 0.281 34 P C -1.064 176.159 177.300 -0.128 0.000 1.252 34 P CA 0.118 63.219 63.100 0.002 0.000 0.778 34 P CB 1.003 32.704 31.700 0.001 0.000 0.895 35 L N 1.814 122.950 121.223 -0.145 0.000 2.491 35 L HA 0.644 4.982 4.340 -0.002 0.000 0.254 35 L C 0.181 176.840 176.870 -0.353 0.000 1.048 35 L CA -0.685 53.794 54.840 -0.602 0.000 0.855 35 L CB 2.456 44.032 42.059 -0.804 0.000 1.466 35 L HN 0.356 nan 8.230 nan 0.000 0.409 36 T N -3.880 110.414 114.554 -0.433 0.000 2.907 36 T HA 0.438 4.787 4.350 -0.002 0.000 0.292 36 T C -2.396 172.301 174.700 -0.006 0.000 1.043 36 T CA -1.940 60.144 62.100 -0.027 0.000 1.003 36 T CB 2.097 71.034 68.868 0.115 0.000 1.084 36 T HN 0.347 nan 8.240 nan 0.000 0.483 37 P HA -0.147 nan 4.420 nan 0.000 0.220 37 P C 1.109 178.596 177.300 0.311 0.000 1.144 37 P CA 1.077 64.164 63.100 -0.022 0.000 0.800 37 P CB 0.109 31.431 31.700 -0.630 0.000 0.772 38 E N -0.642 119.764 120.200 0.344 0.000 2.267 38 E HA -0.196 4.152 4.350 -0.002 0.000 0.197 38 E C 1.906 178.674 176.600 0.280 0.000 0.998 38 E CA 0.971 57.610 56.400 0.400 0.000 0.830 38 E CB -1.046 28.852 29.700 0.329 0.000 0.751 38 E HN 0.607 nan 8.360 nan 0.000 0.491 39 H N -0.793 118.228 119.070 -0.081 0.000 2.436 39 H HA 0.056 4.610 4.556 -0.002 0.000 0.294 39 H C 0.453 175.669 175.328 -0.185 0.000 1.048 39 H CA 0.281 56.167 56.048 -0.269 0.000 1.353 39 H CB 0.079 29.379 29.762 -0.770 0.000 1.414 39 H HN 0.070 nan 8.280 nan 0.000 0.536 40 F N 0.879 120.953 119.950 0.208 0.000 2.380 40 F HA 0.164 4.690 4.527 -0.002 0.000 0.321 40 F C 1.222 177.171 175.800 0.247 0.000 1.103 40 F CA -0.711 57.417 58.000 0.213 0.000 1.067 40 F CB 0.783 39.917 39.000 0.224 0.000 1.265 40 F HN -0.181 nan 8.300 nan 0.000 0.517 41 S N 2.261 118.167 115.700 0.342 0.000 2.580 41 S HA 0.118 4.587 4.470 -0.002 0.000 0.261 41 S C -2.304 172.440 174.600 0.240 0.000 1.366 41 S CA -0.828 57.475 58.200 0.172 0.000 0.996 41 S CB -0.185 62.991 63.200 -0.039 0.000 0.902 41 S HN 0.307 nan 8.310 nan 0.000 0.566 42 P HA 0.281 nan 4.420 nan 0.000 0.274 42 P C 0.928 178.284 177.300 0.093 0.000 1.231 42 P CA 0.394 63.500 63.100 0.010 0.000 0.790 42 P CB 0.243 31.907 31.700 -0.060 0.000 0.951 43 G N 2.431 111.275 108.800 0.074 0.000 2.687 43 G HA2 -0.356 3.602 3.960 -0.002 0.000 0.303 43 G HA3 -0.356 3.602 3.960 -0.002 0.000 0.303 43 G C 1.086 176.121 174.900 0.226 0.000 1.209 43 G CA 0.773 45.946 45.100 0.122 0.000 0.968 43 G HN 0.520 nan 8.290 nan 0.000 0.549 44 K N -0.343 120.179 120.400 0.203 0.000 1.970 44 K HA -0.139 4.180 4.320 -0.002 0.000 0.225 44 K C 2.042 178.808 176.600 0.276 0.000 1.045 44 K CA 2.063 58.484 56.287 0.224 0.000 1.002 44 K CB -0.665 31.962 32.500 0.211 0.000 0.743 44 K HN 0.620 nan 8.250 nan 0.000 0.445 45 H N -0.440 118.754 119.070 0.208 0.000 2.400 45 H HA -0.197 4.358 4.556 -0.002 0.000 0.295 45 H C 1.801 177.205 175.328 0.127 0.000 1.118 45 H CA 1.957 58.111 56.048 0.176 0.000 1.256 45 H CB -0.435 29.512 29.762 0.307 0.000 1.365 45 H HN 0.257 nan 8.280 nan 0.000 0.502 46 F N 1.384 121.479 119.950 0.242 0.000 2.051 46 F HA -0.198 4.328 4.527 -0.002 0.000 0.296 46 F C 2.002 177.896 175.800 0.157 0.000 1.122 46 F CA 1.385 59.506 58.000 0.202 0.000 1.201 46 F CB -0.180 38.918 39.000 0.163 0.000 0.978 46 F HN 0.072 nan 8.300 nan 0.000 0.472 47 N N 0.742 119.609 118.700 0.279 0.000 2.309 47 N HA -0.133 4.605 4.740 -0.002 0.000 0.182 47 N C 1.956 177.509 175.510 0.072 0.000 1.018 47 N CA 1.151 54.306 53.050 0.176 0.000 0.876 47 N CB -0.334 38.267 38.487 0.189 0.000 0.972 47 N HN 0.302 nan 8.380 nan 0.000 0.434 48 I N -0.192 120.384 120.570 0.010 0.000 2.454 48 I HA -0.236 3.933 4.170 -0.002 0.000 0.254 48 I C 1.833 177.829 176.117 -0.202 0.000 1.156 48 I CA 1.060 62.296 61.300 -0.107 0.000 1.433 48 I CB -0.745 37.153 38.000 -0.170 0.000 1.082 48 I HN 0.130 nan 8.210 nan 0.000 0.432 49 Y N -0.045 120.034 120.300 -0.369 0.000 2.396 49 Y HA -0.120 4.429 4.550 -0.002 0.000 0.292 49 Y C 2.497 178.246 175.900 -0.252 0.000 1.128 49 Y CA 0.595 58.440 58.100 -0.424 0.000 1.194 49 Y CB -0.243 37.790 38.460 -0.710 0.000 1.124 49 Y HN -0.012 nan 8.280 nan 0.000 0.543 50 F N 1.151 120.979 119.950 -0.203 0.000 2.043 50 F HA -0.325 4.201 4.527 -0.002 0.000 0.297 50 F C 2.620 178.317 175.800 -0.171 0.000 1.121 50 F CA 2.801 60.678 58.000 -0.206 0.000 1.199 50 F CB -0.931 37.906 39.000 -0.273 0.000 0.968 50 F HN 0.144 nan 8.300 nan 0.000 0.478 51 T N -1.514 112.998 114.554 -0.071 0.000 2.867 51 T HA -0.274 4.075 4.350 -0.002 0.000 0.268 51 T C 2.020 176.561 174.700 -0.264 0.000 1.057 51 T CA 1.494 63.498 62.100 -0.160 0.000 1.136 51 T CB -0.733 68.129 68.868 -0.009 0.000 0.874 51 T HN 0.521 nan 8.240 nan 0.000 0.466 52 M N 0.589 119.997 119.600 -0.320 0.000 2.132 52 M HA -0.066 4.413 4.480 -0.002 0.000 0.263 52 M C 2.658 178.666 176.300 -0.488 0.000 1.065 52 M CA 1.643 56.694 55.300 -0.414 0.000 1.122 52 M CB -0.238 32.046 32.600 -0.527 0.000 1.365 52 M HN 0.338 nan 8.290 nan 0.000 0.411 53 Q N -0.154 119.294 119.800 -0.587 0.000 2.083 53 Q HA -0.236 4.103 4.340 -0.002 0.000 0.198 53 Q C 1.633 177.427 176.000 -0.344 0.000 0.969 53 Q CA 2.024 57.539 55.803 -0.480 0.000 0.838 53 Q CB -0.128 28.394 28.738 -0.360 0.000 0.900 53 Q HN 0.562 nan 8.270 nan 0.000 0.436 54 D N 0.329 120.486 120.400 -0.405 0.000 2.106 54 D HA -0.206 4.432 4.640 -0.002 0.000 0.191 54 D C 1.888 178.049 176.300 -0.231 0.000 0.997 54 D CA 1.394 55.187 54.000 -0.346 0.000 0.834 54 D CB -0.318 40.219 40.800 -0.438 0.000 0.956 54 D HN 0.335 nan 8.370 nan 0.000 0.448 55 L N -0.111 120.979 121.223 -0.221 0.000 2.187 55 L HA -0.162 4.176 4.340 -0.002 0.000 0.213 55 L C 2.106 178.887 176.870 -0.147 0.000 1.100 55 L CA 1.303 56.046 54.840 -0.162 0.000 0.765 55 L CB -0.443 41.522 42.059 -0.156 0.000 0.904 55 L HN 0.131 nan 8.230 nan 0.000 0.437 56 D N 0.141 120.437 120.400 -0.173 0.000 2.137 56 D HA -0.116 4.523 4.640 -0.002 0.000 0.202 56 D C 2.305 178.538 176.300 -0.110 0.000 0.970 56 D CA 1.040 54.955 54.000 -0.142 0.000 0.837 56 D CB 0.162 40.864 40.800 -0.163 0.000 0.981 56 D HN 0.094 nan 8.370 nan 0.000 0.475 57 R N 0.007 120.435 120.500 -0.119 0.000 2.148 57 R HA 0.027 4.366 4.340 -0.002 0.000 0.227 57 R C 1.798 178.053 176.300 -0.075 0.000 1.103 57 R CA 0.824 56.870 56.100 -0.090 0.000 0.983 57 R CB 0.076 30.318 30.300 -0.097 0.000 0.874 57 R HN 0.136 nan 8.270 nan 0.000 0.451 58 K N -0.113 120.236 120.400 -0.085 0.000 2.487 58 K HA 0.072 4.390 4.320 -0.002 0.000 0.192 58 K C 0.448 177.014 176.600 -0.057 0.000 1.027 58 K CA 0.496 56.743 56.287 -0.066 0.000 1.054 58 K CB 0.613 33.070 32.500 -0.071 0.000 0.824 58 K HN 0.308 nan 8.250 nan 0.000 0.510 59 G N 2.230 110.993 108.800 -0.061 0.000 2.326 59 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.286 59 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.286 59 G C -0.392 174.476 174.900 -0.053 0.000 1.096 59 G CA 0.134 45.203 45.100 -0.052 0.000 1.003 59 G HN 0.364 nan 8.290 nan 0.000 0.503 60 Q N -1.049 118.712 119.800 -0.066 0.000 3.093 60 Q HA 0.778 5.116 4.340 -0.002 0.000 0.330 60 Q C 0.424 176.379 176.000 -0.075 0.000 0.947 60 Q CA -0.365 55.400 55.803 -0.063 0.000 0.801 60 Q CB 1.282 29.982 28.738 -0.063 0.000 1.470 60 Q HN 0.714 nan 8.270 nan 0.000 0.498 61 S N -0.823 114.833 115.700 -0.073 0.000 2.722 61 S HA 0.721 5.190 4.470 -0.002 0.000 0.292 61 S C -0.590 173.943 174.600 -0.112 0.000 1.135 61 S CA -0.619 57.529 58.200 -0.086 0.000 1.003 61 S CB 1.338 64.499 63.200 -0.065 0.000 1.067 61 S HN 0.287 nan 8.310 nan 0.000 0.546 62 V N 2.862 122.690 119.914 -0.142 0.000 2.385 62 V HA 0.472 4.591 4.120 -0.002 0.000 0.277 62 V C -1.221 174.734 176.094 -0.232 0.000 1.012 62 V CA -0.567 61.620 62.300 -0.189 0.000 0.832 62 V CB 0.420 32.102 31.823 -0.234 0.000 1.028 62 V HN 1.047 nan 8.190 nan 0.000 0.436 63 D N 2.851 123.130 120.400 -0.202 0.000 2.570 63 D HA 0.367 5.006 4.640 -0.002 0.000 0.244 63 D C 0.811 177.000 176.300 -0.185 0.000 1.178 63 D CA -0.783 53.037 54.000 -0.299 0.000 0.881 63 D CB 1.404 42.151 40.800 -0.090 0.000 1.453 63 D HN 0.100 nan 8.370 nan 0.000 0.447 64 F N 0.491 120.393 119.950 -0.080 0.000 2.045 64 F HA -0.243 4.283 4.527 -0.002 0.000 0.297 64 F C 2.556 178.425 175.800 0.116 0.000 1.114 64 F CA 1.890 59.847 58.000 -0.072 0.000 1.207 64 F CB -2.190 36.716 39.000 -0.156 0.000 0.964 64 F HN 0.317 nan 8.300 nan 0.000 0.486 65 T N -0.872 113.969 114.554 0.479 0.000 2.653 65 T HA -0.290 4.059 4.350 -0.002 0.000 0.268 65 T C 2.193 176.990 174.700 0.161 0.000 1.035 65 T CA 1.989 64.262 62.100 0.288 0.000 1.154 65 T CB -0.792 68.194 68.868 0.198 0.000 0.862 65 T HN 0.377 nan 8.240 nan 0.000 0.441 66 S N 0.165 115.925 115.700 0.100 0.000 2.387 66 S HA 0.049 4.518 4.470 -0.002 0.000 0.226 66 S C 2.045 176.657 174.600 0.020 0.000 1.026 66 S CA 0.476 58.696 58.200 0.033 0.000 0.972 66 S CB -0.439 62.754 63.200 -0.012 0.000 0.814 66 S HN 0.453 nan 8.310 nan 0.000 0.477 67 I N 1.586 122.163 120.570 0.011 0.000 2.163 67 I HA -0.129 4.040 4.170 -0.002 0.000 0.240 67 I C 2.761 178.909 176.117 0.052 0.000 1.081 67 I CA 1.231 62.526 61.300 -0.009 0.000 1.353 67 I CB -0.541 37.421 38.000 -0.063 0.000 1.054 67 I HN 0.348 nan 8.210 nan 0.000 0.407 68 A N 0.584 123.483 122.820 0.131 0.000 2.067 68 A HA -0.045 4.274 4.320 -0.002 0.000 0.219 68 A C 2.441 180.089 177.584 0.107 0.000 1.158 68 A CA 1.575 53.717 52.037 0.175 0.000 0.661 68 A CB -0.583 18.633 19.000 0.360 0.000 0.801 68 A HN 0.455 nan 8.150 nan 0.000 0.452 69 A N -0.140 122.728 122.820 0.082 0.000 1.970 69 A HA 0.024 4.343 4.320 -0.002 0.000 0.216 69 A C 2.111 179.713 177.584 0.030 0.000 1.170 69 A CA 1.679 53.743 52.037 0.046 0.000 0.645 69 A CB -0.325 18.697 19.000 0.036 0.000 0.816 69 A HN 0.488 nan 8.150 nan 0.000 0.447 70 R N 0.756 121.271 120.500 0.025 0.000 2.070 70 R HA -0.066 4.272 4.340 -0.002 0.000 0.227 70 R C 0.797 177.114 176.300 0.028 0.000 1.147 70 R CA 2.122 58.230 56.100 0.013 0.000 0.924 70 R CB -1.088 29.208 30.300 -0.007 0.000 0.827 70 R HN 0.442 nan 8.270 nan 0.000 0.431 71 V N -0.097 119.841 119.914 0.041 0.000 2.153 71 V HA 0.421 4.540 4.120 -0.002 0.000 0.250 71 V C 1.160 177.287 176.094 0.055 0.000 1.334 71 V CA -0.013 62.318 62.300 0.053 0.000 1.249 71 V CB -0.038 31.825 31.823 0.067 0.000 1.371 71 V HN 0.444 nan 8.190 nan 0.000 0.498 72 G N 2.585 111.411 108.800 0.044 0.000 2.403 72 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 72 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 72 G C 1.200 176.123 174.900 0.038 0.000 1.154 72 G CA 0.894 46.017 45.100 0.039 0.000 0.784 72 G HN 0.683 nan 8.290 nan 0.000 0.538 73 E N 0.081 120.303 120.200 0.037 0.000 2.166 73 E HA 0.083 4.432 4.350 -0.002 0.000 0.192 73 E C 1.259 177.883 176.600 0.040 0.000 0.967 73 E CA 0.104 56.524 56.400 0.034 0.000 0.840 73 E CB 0.134 29.850 29.700 0.028 0.000 0.795 73 E HN 0.267 nan 8.360 nan 0.000 0.470 74 K N 1.077 121.506 120.400 0.047 0.000 2.708 74 K HA 0.075 4.394 4.320 -0.002 0.000 0.219 74 K C 1.166 177.804 176.600 0.064 0.000 1.068 74 K CA -0.287 56.032 56.287 0.053 0.000 1.212 74 K CB 0.467 33.000 32.500 0.056 0.000 0.978 74 K HN 0.085 nan 8.250 nan 0.000 0.475 75 L N 2.221 123.485 121.223 0.068 0.000 2.072 75 L HA -0.026 4.312 4.340 -0.002 0.000 0.205 75 L C -1.133 175.789 176.870 0.086 0.000 1.079 75 L CA 1.483 56.375 54.840 0.087 0.000 0.752 75 L CB -0.584 41.539 42.059 0.106 0.000 0.906 75 L HN 0.091 nan 8.230 nan 0.000 0.436 76 P HA -0.223 nan 4.420 nan 0.000 0.221 76 P C 1.079 178.409 177.300 0.051 0.000 1.145 76 P CA 1.409 64.545 63.100 0.060 0.000 0.795 76 P CB -0.153 31.573 31.700 0.044 0.000 0.775 77 Q N -1.028 118.805 119.800 0.055 0.000 2.488 77 Q HA -0.001 4.337 4.340 -0.002 0.000 0.211 77 Q C 0.893 176.936 176.000 0.072 0.000 0.967 77 Q CA 0.537 56.373 55.803 0.055 0.000 0.926 77 Q CB -0.259 28.513 28.738 0.057 0.000 0.992 77 Q HN 0.264 nan 8.270 nan 0.000 0.506 78 L N -1.088 120.184 121.223 0.083 0.000 2.818 78 L HA 0.279 4.618 4.340 -0.002 0.000 0.243 78 L C 0.978 177.934 176.870 0.143 0.000 1.185 78 L CA 0.467 55.371 54.840 0.106 0.000 0.988 78 L CB 0.656 42.767 42.059 0.087 0.000 1.292 78 L HN 0.197 nan 8.230 nan 0.000 0.519 79 G N -1.400 107.441 108.800 0.068 0.000 2.157 79 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.248 79 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.248 79 G C 0.777 175.730 174.900 0.088 0.000 0.979 79 G CA 0.028 45.126 45.100 -0.004 0.000 0.650 79 G HN 0.926 nan 8.290 nan 0.000 0.529 80 G N -1.878 106.989 108.800 0.112 0.000 2.814 80 G HA2 0.068 4.027 3.960 -0.002 0.000 0.677 80 G HA3 0.068 4.027 3.960 -0.002 0.000 0.677 80 G C 0.409 175.426 174.900 0.195 0.000 1.429 80 G CA 0.125 45.312 45.100 0.145 0.000 0.868 80 G HN 1.400 nan 8.290 nan 0.000 0.553 81 F N 1.726 121.723 119.950 0.078 0.000 2.216 81 F HA 0.113 4.639 4.527 -0.002 0.000 0.300 81 F C 2.599 178.452 175.800 0.087 0.000 1.085 81 F CA 2.703 60.750 58.000 0.077 0.000 1.326 81 F CB -0.303 38.725 39.000 0.046 0.000 1.027 81 F HN 0.714 nan 8.300 nan 0.000 0.497 82 G N -1.491 107.467 108.800 0.262 0.000 2.535 82 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.218 82 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.218 82 G C 1.267 176.254 174.900 0.145 0.000 1.122 82 G CA 0.882 46.092 45.100 0.183 0.000 0.769 82 G HN 0.501 nan 8.290 nan 0.000 0.549 83 Y N 0.479 120.759 120.300 -0.033 0.000 2.396 83 Y HA 0.294 4.843 4.550 -0.002 0.000 0.292 83 Y C 2.461 178.295 175.900 -0.109 0.000 1.128 83 Y CA 0.049 58.115 58.100 -0.056 0.000 1.194 83 Y CB -0.189 38.244 38.460 -0.044 0.000 1.124 83 Y HN 0.075 nan 8.280 nan 0.000 0.543 84 L N -0.100 120.975 121.223 -0.247 0.000 2.043 84 L HA -0.276 4.062 4.340 -0.002 0.000 0.212 84 L C 2.425 179.158 176.870 -0.228 0.000 1.075 84 L CA 2.245 56.877 54.840 -0.346 0.000 0.752 84 L CB -1.230 40.602 42.059 -0.378 0.000 0.891 84 L HN 0.325 nan 8.230 nan 0.000 0.432 85 T N -3.243 111.185 114.554 -0.209 0.000 2.821 85 T HA -0.240 4.109 4.350 -0.002 0.000 0.267 85 T C 1.664 176.328 174.700 -0.060 0.000 1.046 85 T CA 1.312 63.363 62.100 -0.082 0.000 1.139 85 T CB -0.292 68.514 68.868 -0.104 0.000 0.871 85 T HN 0.384 nan 8.240 nan 0.000 0.454 86 E N 0.870 121.015 120.200 -0.092 0.000 2.106 86 E HA -0.049 4.300 4.350 -0.002 0.000 0.192 86 E C 2.133 178.650 176.600 -0.138 0.000 0.984 86 E CA 0.682 57.043 56.400 -0.066 0.000 0.806 86 E CB -0.265 29.448 29.700 0.021 0.000 0.750 86 E HN 0.537 nan 8.360 nan 0.000 0.458 87 L N 0.135 121.177 121.223 -0.303 0.000 2.093 87 L HA -0.104 4.235 4.340 -0.002 0.000 0.208 87 L C 2.551 179.323 176.870 -0.162 0.000 1.085 87 L CA 1.013 55.669 54.840 -0.308 0.000 0.755 87 L CB -0.320 41.441 42.059 -0.498 0.000 0.904 87 L HN 0.190 nan 8.230 nan 0.000 0.435 88 A N -0.392 122.364 122.820 -0.106 0.000 2.066 88 A HA 0.047 4.365 4.320 -0.002 0.000 0.218 88 A C 2.363 179.951 177.584 0.007 0.000 1.157 88 A CA 1.299 53.324 52.037 -0.022 0.000 0.670 88 A CB -0.380 18.715 19.000 0.159 0.000 0.804 88 A HN 0.375 nan 8.150 nan 0.000 0.453 89 A N -1.095 121.724 122.820 -0.003 0.000 2.081 89 A HA 0.125 4.444 4.320 -0.002 0.000 0.214 89 A C 2.253 179.838 177.584 0.003 0.000 1.158 89 A CA 1.387 53.427 52.037 0.006 0.000 0.724 89 A CB -0.551 18.453 19.000 0.006 0.000 0.826 89 A HN 0.486 nan 8.150 nan 0.000 0.463 90 S N -0.358 115.335 115.700 -0.012 0.000 2.423 90 S HA -0.019 4.450 4.470 -0.002 0.000 0.231 90 S C 0.684 175.289 174.600 0.008 0.000 1.014 90 S CA 0.759 58.960 58.200 0.001 0.000 0.965 90 S CB -0.385 62.809 63.200 -0.011 0.000 0.785 90 S HN 0.198 nan 8.310 nan 0.000 0.495 91 V N 2.671 122.585 119.914 -0.001 0.000 2.405 91 V HA 0.414 4.533 4.120 -0.002 0.000 0.264 91 V C 1.290 177.400 176.094 0.026 0.000 1.048 91 V CA 0.119 62.428 62.300 0.015 0.000 0.966 91 V CB 0.367 32.193 31.823 0.004 0.000 1.015 91 V HN 0.457 nan 8.190 nan 0.000 0.477 92 A N 4.227 127.072 122.820 0.041 0.000 1.872 92 A HA 0.124 4.442 4.320 -0.002 0.000 0.214 92 A C 1.231 178.838 177.584 0.038 0.000 1.187 92 A CA 1.279 53.340 52.037 0.039 0.000 0.614 92 A CB 0.074 19.101 19.000 0.046 0.000 0.826 92 A HN 0.737 nan 8.150 nan 0.000 0.442 93 S N -2.010 113.722 115.700 0.052 0.000 2.536 93 S HA 0.400 4.868 4.470 -0.002 0.000 0.271 93 S C 0.113 174.754 174.600 0.069 0.000 1.134 93 S CA 0.168 58.397 58.200 0.048 0.000 0.897 93 S CB 1.404 64.632 63.200 0.047 0.000 1.094 93 S HN 0.613 nan 8.310 nan 0.000 0.473 94 T N 1.295 115.878 114.554 0.047 0.000 3.393 94 T HA 0.182 4.531 4.350 -0.002 0.000 0.248 94 T C 0.934 175.698 174.700 0.107 0.000 0.992 94 T CA 0.139 62.275 62.100 0.059 0.000 0.929 94 T CB -0.600 68.247 68.868 -0.035 0.000 1.065 94 T HN 0.491 nan 8.240 nan 0.000 0.597 95 T N 1.379 115.998 114.554 0.108 0.000 3.031 95 T HA -0.004 4.345 4.350 -0.002 0.000 0.254 95 T C 2.093 176.863 174.700 0.116 0.000 1.060 95 T CA 1.140 63.300 62.100 0.099 0.000 1.135 95 T CB -0.166 68.739 68.868 0.062 0.000 0.896 95 T HN 0.729 nan 8.240 nan 0.000 0.472 96 T N 0.230 114.866 114.554 0.137 0.000 3.169 96 T HA 0.138 4.487 4.350 -0.002 0.000 0.250 96 T C 1.507 176.307 174.700 0.166 0.000 1.111 96 T CA -0.276 61.877 62.100 0.089 0.000 1.010 96 T CB -0.746 68.166 68.868 0.074 0.000 0.984 96 T HN 0.197 nan 8.240 nan 0.000 0.537 97 F N 3.070 123.075 119.950 0.091 0.000 2.091 97 F HA -0.058 4.468 4.527 -0.002 0.000 0.299 97 F C 2.043 177.886 175.800 0.072 0.000 1.103 97 F CA 1.244 59.307 58.000 0.105 0.000 1.228 97 F CB -0.256 38.783 39.000 0.064 0.000 0.984 97 F HN -0.007 nan 8.300 nan 0.000 0.477 98 K N 0.195 120.517 120.400 -0.129 0.000 2.032 98 K HA -0.277 4.041 4.320 -0.002 0.000 0.209 98 K C 2.154 178.632 176.600 -0.204 0.000 1.048 98 K CA 1.877 58.024 56.287 -0.234 0.000 0.927 98 K CB -0.893 31.561 32.500 -0.076 0.000 0.712 98 K HN 0.505 nan 8.250 nan 0.000 0.441 99 Q N 0.164 119.870 119.800 -0.157 0.000 2.096 99 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 99 Q C 1.941 177.814 176.000 -0.212 0.000 0.982 99 Q CA 1.416 57.101 55.803 -0.197 0.000 0.850 99 Q CB 0.047 28.629 28.738 -0.260 0.000 0.901 99 Q HN 0.427 nan 8.270 nan 0.000 0.422 100 H N -1.125 117.900 119.070 -0.075 0.000 2.436 100 H HA -0.039 4.515 4.556 -0.002 0.000 0.294 100 H C 2.084 177.335 175.328 -0.129 0.000 1.048 100 H CA 0.928 56.941 56.048 -0.058 0.000 1.353 100 H CB -0.381 29.392 29.762 0.018 0.000 1.414 100 H HN 0.356 nan 8.280 nan 0.000 0.536 101 c N 1.109 119.602 118.600 -0.178 0.000 2.472 101 c HA -0.036 4.533 4.570 -0.002 0.000 0.278 101 c C 2.713 176.696 174.090 -0.180 0.000 1.447 101 c CA 0.771 56.925 56.329 -0.293 0.000 1.773 101 c CB -0.817 41.269 42.510 -0.708 0.000 1.793 101 c HN 0.558 nan 8.230 nan 0.000 0.544 102 Q N -0.592 119.135 119.800 -0.123 0.000 2.226 102 Q HA -0.079 4.260 4.340 -0.002 0.000 0.199 102 Q C 2.078 178.084 176.000 0.010 0.000 0.945 102 Q CA 1.575 57.346 55.803 -0.054 0.000 0.861 102 Q CB -0.091 28.613 28.738 -0.056 0.000 0.953 102 Q HN 0.574 nan 8.270 nan 0.000 0.490 103 T N 0.560 115.125 114.554 0.018 0.000 2.737 103 T HA -0.137 4.212 4.350 -0.002 0.000 0.269 103 T C 1.802 176.547 174.700 0.075 0.000 1.040 103 T CA 1.501 63.644 62.100 0.071 0.000 1.142 103 T CB -0.210 68.699 68.868 0.069 0.000 0.861 103 T HN 0.093 nan 8.240 nan 0.000 0.456 104 V N 0.912 120.830 119.914 0.006 0.000 2.453 104 V HA -0.110 4.008 4.120 -0.002 0.000 0.247 104 V C 2.667 178.807 176.094 0.076 0.000 1.048 104 V CA 1.743 64.019 62.300 -0.039 0.000 1.049 104 V CB -0.565 31.145 31.823 -0.189 0.000 0.672 104 V HN 0.469 nan 8.190 nan 0.000 0.457 105 S N -0.750 114.998 115.700 0.080 0.000 2.387 105 S HA -0.158 4.311 4.470 -0.002 0.000 0.226 105 S C 1.923 176.651 174.600 0.213 0.000 1.026 105 S CA 1.394 59.699 58.200 0.174 0.000 0.972 105 S CB -0.109 63.141 63.200 0.083 0.000 0.814 105 S HN 0.704 nan 8.310 nan 0.000 0.477 106 E N -0.529 119.772 120.200 0.169 0.000 2.047 106 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 106 E C 1.625 178.307 176.600 0.138 0.000 0.987 106 E CA 1.315 57.798 56.400 0.138 0.000 0.799 106 E CB -0.254 29.526 29.700 0.133 0.000 0.752 106 E HN 0.591 nan 8.360 nan 0.000 0.449 107 Y N -0.530 119.796 120.300 0.042 0.000 2.483 107 Y HA -0.182 4.367 4.550 -0.002 0.000 0.291 107 Y C 1.878 177.800 175.900 0.036 0.000 1.143 107 Y CA 0.893 59.010 58.100 0.027 0.000 1.289 107 Y CB -0.132 38.344 38.460 0.027 0.000 0.983 107 Y HN 0.113 nan 8.280 nan 0.000 0.556 108 F N 0.576 120.548 119.950 0.036 0.000 2.149 108 F HA -0.158 4.368 4.527 -0.002 0.000 0.294 108 F C 2.083 177.814 175.800 -0.115 0.000 1.095 108 F CA 1.443 59.379 58.000 -0.106 0.000 1.276 108 F CB -0.518 38.322 39.000 -0.266 0.000 1.023 108 F HN -0.014 nan 8.300 nan 0.000 0.480 109 Q N 0.522 120.210 119.800 -0.187 0.000 2.061 109 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 109 Q C 2.261 178.105 176.000 -0.260 0.000 0.984 109 Q CA 2.117 57.758 55.803 -0.270 0.000 0.846 109 Q CB -0.476 28.209 28.738 -0.089 0.000 0.902 109 Q HN 0.435 nan 8.270 nan 0.000 0.421 110 K N 1.174 121.460 120.400 -0.190 0.000 2.113 110 K HA -0.217 4.101 4.320 -0.002 0.000 0.208 110 K C 2.020 178.502 176.600 -0.197 0.000 1.047 110 K CA 1.452 57.619 56.287 -0.199 0.000 0.928 110 K CB 0.036 32.377 32.500 -0.266 0.000 0.716 110 K HN 0.084 nan 8.250 nan 0.000 0.446 111 R N 0.119 120.495 120.500 -0.207 0.000 2.092 111 R HA -0.095 4.244 4.340 -0.002 0.000 0.231 111 R C 2.320 178.480 176.300 -0.233 0.000 1.119 111 R CA 1.560 57.550 56.100 -0.183 0.000 0.970 111 R CB -0.085 30.133 30.300 -0.137 0.000 0.864 111 R HN 0.137 nan 8.270 nan 0.000 0.440 112 K N 0.161 120.346 120.400 -0.358 0.000 2.262 112 K HA 0.101 4.420 4.320 -0.002 0.000 0.200 112 K C 1.921 178.389 176.600 -0.219 0.000 1.049 112 K CA 0.632 56.722 56.287 -0.328 0.000 0.979 112 K CB 0.196 32.396 32.500 -0.499 0.000 0.773 112 K HN 0.113 nan 8.250 nan 0.000 0.474 113 A N 1.204 123.902 122.820 -0.204 0.000 1.902 113 A HA -0.131 4.188 4.320 -0.002 0.000 0.217 113 A C 1.966 179.479 177.584 -0.117 0.000 1.181 113 A CA 1.303 53.254 52.037 -0.144 0.000 0.623 113 A CB -0.496 18.425 19.000 -0.133 0.000 0.818 113 A HN 0.291 nan 8.150 nan 0.000 0.443 114 I N -1.197 119.301 120.570 -0.120 0.000 2.286 114 I HA -0.155 4.014 4.170 -0.002 0.000 0.245 114 I C 2.714 178.779 176.117 -0.087 0.000 1.104 114 I CA 1.355 62.598 61.300 -0.094 0.000 1.397 114 I CB -0.304 37.642 38.000 -0.089 0.000 1.072 114 I HN 0.356 nan 8.210 nan 0.000 0.417 115 S N 0.680 116.319 115.700 -0.101 0.000 2.419 115 S HA -0.146 4.322 4.470 -0.002 0.000 0.233 115 S C 1.851 176.404 174.600 -0.079 0.000 1.016 115 S CA 1.170 59.318 58.200 -0.088 0.000 0.974 115 S CB -0.162 62.977 63.200 -0.101 0.000 0.786 115 S HN 0.335 nan 8.310 nan 0.000 0.492 116 I N 0.640 121.157 120.570 -0.088 0.000 3.645 116 I HA 0.376 4.545 4.170 -0.002 0.000 0.300 116 I C 1.903 177.981 176.117 -0.065 0.000 1.260 116 I CA 0.464 61.718 61.300 -0.075 0.000 1.365 116 I CB -0.321 37.629 38.000 -0.083 0.000 1.077 116 I HN 0.228 nan 8.210 nan 0.000 0.439 117 A N 0.433 123.213 122.820 -0.066 0.000 1.855 117 A HA -0.170 4.149 4.320 -0.002 0.000 0.213 117 A C 2.096 179.652 177.584 -0.048 0.000 1.195 117 A CA 1.291 53.294 52.037 -0.056 0.000 0.610 117 A CB -0.721 18.244 19.000 -0.058 0.000 0.837 117 A HN 0.610 nan 8.150 nan 0.000 0.444 118 Q N -0.760 119.011 119.800 -0.049 0.000 2.515 118 Q HA -0.077 4.261 4.340 -0.002 0.000 0.212 118 Q C 1.602 177.579 176.000 -0.039 0.000 0.970 118 Q CA 1.249 57.027 55.803 -0.041 0.000 0.941 118 Q CB -0.115 28.599 28.738 -0.040 0.000 0.998 118 Q HN 0.633 nan 8.270 nan 0.000 0.518 119 Q N 1.384 121.159 119.800 -0.043 0.000 2.061 119 Q HA 0.006 4.344 4.340 -0.002 0.000 0.195 119 Q C 1.873 177.852 176.000 -0.035 0.000 0.967 119 Q CA 1.417 57.196 55.803 -0.039 0.000 0.829 119 Q CB -0.025 28.686 28.738 -0.044 0.000 0.900 119 Q HN 0.552 nan 8.270 nan 0.000 0.450 120 I N 0.318 120.866 120.570 -0.037 0.000 2.118 120 I HA -0.330 3.839 4.170 -0.002 0.000 0.241 120 I C 2.127 178.227 176.117 -0.029 0.000 1.070 120 I CA 1.327 62.606 61.300 -0.034 0.000 1.327 120 I CB -0.680 37.299 38.000 -0.035 0.000 1.034 120 I HN 0.224 nan 8.210 nan 0.000 0.405 121 I N 0.869 121.422 120.570 -0.028 0.000 2.074 121 I HA -0.360 3.808 4.170 -0.002 0.000 0.238 121 I C 2.650 178.754 176.117 -0.022 0.000 1.037 121 I CA 1.940 63.225 61.300 -0.024 0.000 1.301 121 I CB -0.652 37.333 38.000 -0.025 0.000 1.016 121 I HN 0.302 nan 8.210 nan 0.000 0.400 122 E N 0.510 120.697 120.200 -0.023 0.000 2.077 122 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 122 E C 2.030 178.618 176.600 -0.019 0.000 0.989 122 E CA 0.945 57.333 56.400 -0.020 0.000 0.800 122 E CB -0.163 29.524 29.700 -0.021 0.000 0.746 122 E HN 0.447 nan 8.360 nan 0.000 0.452 123 N N 0.612 119.300 118.700 -0.022 0.000 2.043 123 N HA -0.153 4.586 4.740 -0.002 0.000 0.193 123 N C 2.052 177.551 175.510 -0.018 0.000 1.037 123 N CA 1.090 54.127 53.050 -0.021 0.000 0.851 123 N CB -0.370 38.102 38.487 -0.025 0.000 1.027 123 N HN -0.002 nan 8.380 nan 0.000 0.422 124 V N 1.777 121.680 119.914 -0.019 0.000 2.250 124 V HA -0.240 3.879 4.120 -0.002 0.000 0.250 124 V C 0.758 176.844 176.094 -0.013 0.000 1.060 124 V CA 1.414 63.704 62.300 -0.016 0.000 1.030 124 V CB -0.630 31.183 31.823 -0.017 0.000 0.643 124 V HN 0.371 nan 8.190 nan 0.000 0.445 133 K N 2.100 122.499 120.400 -0.001 0.000 2.484 133 K HA 0.484 4.802 4.320 -0.002 0.000 0.280 133 K C -1.326 175.272 176.600 -0.004 0.000 1.013 133 K CA -0.127 56.160 56.287 -0.001 0.000 1.029 133 K CB -0.487 32.016 32.500 0.004 0.000 0.902 133 K HN 0.970 nan 8.250 nan 0.000 0.481 134 P HA 0.067 nan 4.420 nan 0.000 0.263 134 P C 0.435 177.727 177.300 -0.012 0.000 1.386 134 P CA 0.228 63.322 63.100 -0.011 0.000 0.797 134 P CB -0.177 31.516 31.700 -0.011 0.000 1.381 135 I N 0.708 121.273 120.570 -0.008 0.000 2.206 135 I HA -0.227 3.942 4.170 -0.002 0.000 0.239 135 I C 2.657 178.763 176.117 -0.018 0.000 1.078 135 I CA 1.277 62.571 61.300 -0.009 0.000 1.367 135 I CB -0.741 37.261 38.000 0.002 0.000 1.078 135 I HN 0.056 nan 8.210 nan 0.000 0.413 136 Q N 0.887 120.678 119.800 -0.016 0.000 2.439 136 Q HA -0.175 4.164 4.340 -0.002 0.000 0.211 136 Q C 1.460 177.440 176.000 -0.033 0.000 0.978 136 Q CA 1.048 56.836 55.803 -0.025 0.000 0.897 136 Q CB -0.142 28.585 28.738 -0.018 0.000 0.956 136 Q HN 0.442 nan 8.270 nan 0.000 0.483 137 E N 1.775 121.957 120.200 -0.030 0.000 2.008 137 E HA -0.082 4.266 4.350 -0.002 0.000 0.191 137 E C 2.158 178.733 176.600 -0.042 0.000 0.986 137 E CA 1.352 57.732 56.400 -0.033 0.000 0.807 137 E CB -0.744 28.940 29.700 -0.027 0.000 0.766 137 E HN 0.486 nan 8.360 nan 0.000 0.450 138 A N 1.259 124.055 122.820 -0.040 0.000 2.139 138 A HA -0.133 4.186 4.320 -0.002 0.000 0.221 138 A C 2.470 180.015 177.584 -0.064 0.000 1.159 138 A CA 1.354 53.363 52.037 -0.046 0.000 0.662 138 A CB -0.479 18.498 19.000 -0.037 0.000 0.796 138 A HN 0.119 nan 8.150 nan 0.000 0.463 139 V N -1.457 118.416 119.914 -0.068 0.000 2.426 139 V HA -0.094 4.025 4.120 -0.002 0.000 0.242 139 V C 2.682 178.715 176.094 -0.102 0.000 1.036 139 V CA 1.930 64.172 62.300 -0.097 0.000 1.044 139 V CB -0.409 31.361 31.823 -0.088 0.000 0.688 139 V HN 0.615 nan 8.190 nan 0.000 0.462 140 S N -0.234 115.420 115.700 -0.077 0.000 2.402 140 S HA -0.155 4.313 4.470 -0.002 0.000 0.229 140 S C 1.779 176.337 174.600 -0.070 0.000 1.021 140 S CA 1.152 59.310 58.200 -0.071 0.000 0.974 140 S CB -0.236 62.932 63.200 -0.052 0.000 0.800 140 S HN 0.611 nan 8.310 nan 0.000 0.484 141 E N 0.652 120.813 120.200 -0.065 0.000 2.511 141 E HA 0.039 4.387 4.350 -0.002 0.000 0.196 141 E C 1.569 178.127 176.600 -0.070 0.000 1.066 141 E CA 0.124 56.487 56.400 -0.062 0.000 0.871 141 E CB -0.117 29.551 29.700 -0.053 0.000 0.863 141 E HN 0.432 nan 8.360 nan 0.000 0.520 142 L N -0.159 121.012 121.223 -0.086 0.000 2.200 142 L HA 0.080 4.419 4.340 -0.002 0.000 0.200 142 L C 2.198 179.004 176.870 -0.107 0.000 1.072 142 L CA 0.964 55.745 54.840 -0.098 0.000 0.787 142 L CB -0.235 41.749 42.059 -0.125 0.000 0.957 142 L HN -0.001 nan 8.230 nan 0.000 0.459 143 M N -0.418 119.106 119.600 -0.126 0.000 2.279 143 M HA -0.163 4.316 4.480 -0.002 0.000 0.264 143 M C 1.892 178.144 176.300 -0.080 0.000 1.062 143 M CA 1.475 56.701 55.300 -0.123 0.000 1.099 143 M CB -0.136 32.383 32.600 -0.136 0.000 1.394 143 M HN 0.226 nan 8.290 nan 0.000 0.426 144 E N -0.158 119.999 120.200 -0.071 0.000 2.046 144 E HA -0.061 4.288 4.350 -0.002 0.000 0.190 144 E C 1.839 178.404 176.600 -0.059 0.000 0.982 144 E CA 1.482 57.847 56.400 -0.058 0.000 0.800 144 E CB -0.242 29.423 29.700 -0.059 0.000 0.756 144 E HN 0.528 nan 8.360 nan 0.000 0.449 145 I N 1.251 121.783 120.570 -0.064 0.000 2.423 145 I HA -0.255 3.914 4.170 -0.002 0.000 0.254 145 I C 1.797 177.886 176.117 -0.047 0.000 1.151 145 I CA 1.172 62.435 61.300 -0.061 0.000 1.421 145 I CB -0.313 37.651 38.000 -0.059 0.000 1.079 145 I HN 0.176 nan 8.210 nan 0.000 0.431 146 E N 1.133 121.307 120.200 -0.043 0.000 2.208 146 E HA -0.066 4.283 4.350 -0.002 0.000 0.193 146 E C 1.797 178.391 176.600 -0.011 0.000 0.988 146 E CA 0.831 57.216 56.400 -0.025 0.000 0.828 146 E CB -0.058 29.625 29.700 -0.029 0.000 0.763 146 E HN 0.436 nan 8.360 nan 0.000 0.478 147 A N 0.966 123.777 122.820 -0.015 0.000 2.281 147 A HA 0.079 4.397 4.320 -0.002 0.000 0.231 147 A C 1.488 179.081 177.584 0.015 0.000 1.317 147 A CA 0.332 52.373 52.037 0.007 0.000 0.959 147 A CB -0.129 18.876 19.000 0.007 0.000 0.900 147 A HN 0.001 nan 8.150 nan 0.000 0.497 148 S N -1.523 114.178 115.700 0.001 0.000 2.593 148 S HA 0.145 4.614 4.470 -0.002 0.000 0.235 148 S C 1.545 176.155 174.600 0.017 0.000 1.059 148 S CA 0.360 58.560 58.200 -0.000 0.000 0.953 148 S CB 0.390 63.561 63.200 -0.049 0.000 0.897 148 S HN 0.676 nan 8.310 nan 0.000 0.507 149 G N 2.280 111.088 108.800 0.013 0.000 3.397 149 G HA2 0.166 4.124 3.960 -0.002 0.000 0.248 149 G HA3 0.166 4.124 3.960 -0.002 0.000 0.248 149 G C 0.143 175.062 174.900 0.031 0.000 1.284 149 G CA 0.229 45.340 45.100 0.018 0.000 1.570 149 G HN 0.324 nan 8.290 nan 0.000 0.587 150 T N 0.478 115.059 114.554 0.045 0.000 3.262 150 T HA 0.430 4.779 4.350 -0.002 0.000 0.374 150 T C -0.681 174.051 174.700 0.055 0.000 1.504 150 T CA -0.469 61.663 62.100 0.053 0.000 1.158 150 T CB -0.034 68.877 68.868 0.071 0.000 1.157 150 T HN 0.388 nan 8.240 nan 0.000 0.644 151 D N 2.286 122.709 120.400 0.039 0.000 3.222 151 D HA -0.011 4.628 4.640 -0.002 0.000 0.198 151 D C -1.431 174.882 176.300 0.021 0.000 1.360 151 D CA -0.522 53.496 54.000 0.031 0.000 1.388 151 D CB -0.811 40.010 40.800 0.034 0.000 1.213 151 D HN 0.282 nan 8.370 nan 0.000 0.717 152 D N 1.360 121.772 120.400 0.019 0.000 2.342 152 D HA 0.099 4.738 4.640 -0.002 0.000 0.260 152 D C 0.471 176.778 176.300 0.011 0.000 1.278 152 D CA -0.007 54.002 54.000 0.015 0.000 0.910 152 D CB 0.943 41.752 40.800 0.016 0.000 1.079 152 D HN 0.156 nan 8.370 nan 0.000 0.496 153 D N 1.962 122.367 120.400 0.008 0.000 2.490 153 D HA -0.039 4.600 4.640 -0.002 0.000 0.255 153 D C 0.673 176.977 176.300 0.006 0.000 1.248 153 D CA 0.202 54.204 54.000 0.004 0.000 0.887 153 D CB 0.240 41.040 40.800 -0.000 0.000 0.978 153 D HN 0.299 nan 8.370 nan 0.000 0.491 154 D N -0.291 120.114 120.400 0.008 0.000 2.006 154 D HA 0.274 4.912 4.640 -0.002 0.000 0.304 154 D C 0.851 177.157 176.300 0.010 0.000 1.101 154 D CA 1.038 55.043 54.000 0.009 0.000 0.903 154 D CB -0.232 40.575 40.800 0.010 0.000 1.058 154 D HN 0.134 nan 8.370 nan 0.000 0.361 155 G N -0.421 108.386 108.800 0.011 0.000 2.587 155 G HA2 -0.027 3.931 3.960 -0.002 0.000 0.274 155 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.274 155 G C 0.050 174.957 174.900 0.012 0.000 1.046 155 G CA 0.473 45.580 45.100 0.012 0.000 1.308 155 G HN 0.289 nan 8.290 nan 0.000 0.529 156 S N -0.507 115.200 115.700 0.012 0.000 4.344 156 S HA 0.790 5.259 4.470 -0.002 0.000 0.236 156 S C 1.382 175.990 174.600 0.013 0.000 1.105 156 S CA 0.094 58.301 58.200 0.013 0.000 1.634 156 S CB 0.959 64.167 63.200 0.013 0.000 1.220 156 S HN 1.492 nan 8.310 nan 0.000 0.740 157 I N -1.355 119.223 120.570 0.014 0.000 4.199 157 I HA 0.497 4.665 4.170 -0.002 0.000 0.280 157 I C -1.476 174.652 176.117 0.018 0.000 1.122 157 I CA -0.083 61.226 61.300 0.015 0.000 1.318 157 I CB 0.782 38.791 38.000 0.015 0.000 1.737 157 I HN 0.208 nan 8.210 nan 0.000 0.428 158 D N 1.860 122.274 120.400 0.023 0.000 2.481 158 D HA 0.481 5.120 4.640 -0.002 0.000 0.246 158 D C -0.032 176.287 176.300 0.032 0.000 1.109 158 D CA -0.030 53.990 54.000 0.033 0.000 0.845 158 D CB 2.381 43.207 40.800 0.044 0.000 1.160 158 D HN 0.549 nan 8.370 nan 0.000 0.534 159 E N 1.019 121.238 120.200 0.031 0.000 2.597 159 E HA 0.107 4.456 4.350 -0.002 0.000 0.256 159 E C 0.649 177.266 176.600 0.028 0.000 1.120 159 E CA 0.056 56.473 56.400 0.028 0.000 1.824 159 E CB -0.096 29.615 29.700 0.019 0.000 3.035 159 E HN 0.243 nan 8.360 nan 0.000 1.045 160 A N 1.205 124.035 122.820 0.017 0.000 2.238 160 A HA 0.232 4.551 4.320 -0.002 0.000 0.210 160 A C 1.741 179.324 177.584 -0.002 0.000 1.179 160 A CA -0.028 52.014 52.037 0.008 0.000 0.827 160 A CB -0.139 18.861 19.000 -0.001 0.000 0.856 160 A HN 0.308 nan 8.150 nan 0.000 0.488 161 L N 0.223 121.451 121.223 0.009 0.000 2.418 161 L HA -0.006 4.333 4.340 -0.002 0.000 0.218 161 L C 2.032 178.940 176.870 0.063 0.000 1.125 161 L CA 1.063 55.901 54.840 -0.004 0.000 0.835 161 L CB 0.216 42.285 42.059 0.016 0.000 0.953 161 L HN 0.315 nan 8.230 nan 0.000 0.454 162 V N -4.083 115.912 119.914 0.135 0.000 3.573 162 V HA 0.011 4.130 4.120 -0.002 0.000 0.270 162 V C 1.625 177.911 176.094 0.320 0.000 1.221 162 V CA 1.179 63.653 62.300 0.289 0.000 1.163 162 V CB -1.116 30.796 31.823 0.148 0.000 0.847 162 V HN 0.572 nan 8.190 nan 0.000 0.468 163 T N -1.895 112.737 114.554 0.131 0.000 3.085 163 T HA 0.201 4.550 4.350 -0.002 0.000 0.264 163 T C 0.968 175.648 174.700 -0.034 0.000 1.019 163 T CA 0.688 62.841 62.100 0.088 0.000 0.910 163 T CB 0.289 69.180 68.868 0.038 0.000 1.059 163 T HN 0.730 nan 8.240 nan 0.000 0.542 164 V N -1.035 118.706 119.914 -0.287 0.000 3.337 164 V HA 0.413 4.531 4.120 -0.002 0.000 0.343 164 V C 0.688 176.422 176.094 -0.600 0.000 1.302 164 V CA -0.259 61.779 62.300 -0.436 0.000 1.268 164 V CB -2.012 29.537 31.823 -0.457 0.000 1.185 164 V HN 0.485 nan 8.190 nan 0.000 0.447 165 Y N 0.939 121.232 120.300 -0.012 0.000 2.452 165 Y HA 0.245 4.794 4.550 -0.002 0.000 0.262 165 Y C 2.290 178.183 175.900 -0.012 0.000 1.089 165 Y CA 0.274 58.366 58.100 -0.012 0.000 1.262 165 Y CB 0.162 38.616 38.460 -0.010 0.000 1.236 165 Y HN 0.441 nan 8.280 nan 0.000 0.512 166 E N 1.369 121.650 120.200 0.135 0.000 2.435 166 E HA -0.067 4.281 4.350 -0.002 0.000 0.195 166 E C 0.932 177.551 176.600 0.032 0.000 1.029 166 E CA 0.899 57.346 56.400 0.078 0.000 0.865 166 E CB -0.067 29.674 29.700 0.070 0.000 0.833 166 E HN 0.456 nan 8.360 nan 0.000 0.510 167 E N 1.264 121.468 120.200 0.006 0.000 2.499 167 E HA 0.047 4.396 4.350 -0.002 0.000 0.199 167 E C 1.162 177.746 176.600 -0.027 0.000 1.016 167 E CA -0.134 56.257 56.400 -0.015 0.000 0.933 167 E CB 0.233 29.916 29.700 -0.029 0.000 1.050 167 E HN 0.322 nan 8.360 nan 0.000 0.462 168 I N 1.091 121.654 120.570 -0.013 0.000 3.526 168 I HA -0.022 4.147 4.170 -0.002 0.000 0.294 168 I C 2.165 178.282 176.117 -0.001 0.000 1.229 168 I CA 0.671 61.961 61.300 -0.017 0.000 1.408 168 I CB -0.518 37.478 38.000 -0.006 0.000 1.127 168 I HN 0.191 nan 8.210 nan 0.000 0.439 169 E N 0.966 121.174 120.200 0.014 0.000 2.250 169 E HA 0.005 4.354 4.350 -0.002 0.000 0.192 169 E C 1.545 178.150 176.600 0.009 0.000 0.986 169 E CA 0.603 57.012 56.400 0.015 0.000 0.849 169 E CB -0.178 29.537 29.700 0.024 0.000 0.797 169 E HN 0.144 nan 8.360 nan 0.000 0.482 170 S N 0.919 116.623 115.700 0.006 0.000 2.607 170 S HA 0.175 4.644 4.470 -0.002 0.000 0.224 170 S C 1.072 175.671 174.600 -0.001 0.000 0.969 170 S CA 0.312 58.514 58.200 0.004 0.000 0.927 170 S CB 0.252 63.454 63.200 0.002 0.000 0.772 170 S HN 0.418 nan 8.310 nan 0.000 0.533 171 A N 1.942 124.758 122.820 -0.006 0.000 3.046 171 A HA 0.118 4.436 4.320 -0.002 0.000 0.259 171 A C 1.051 178.639 177.584 0.006 0.000 1.843 171 A CA -0.298 51.733 52.037 -0.010 0.000 1.451 171 A CB -0.356 18.629 19.000 -0.026 0.000 1.025 171 A HN 0.218 nan 8.150 nan 0.000 0.625 172 D N 0.969 121.376 120.400 0.011 0.000 2.087 172 D HA -0.096 4.543 4.640 -0.002 0.000 0.192 172 D C 1.613 177.927 176.300 0.024 0.000 0.993 172 D CA 2.306 56.316 54.000 0.016 0.000 0.828 172 D CB 0.232 41.041 40.800 0.014 0.000 0.968 172 D HN 0.564 nan 8.370 nan 0.000 0.448 173 G N -1.029 107.791 108.800 0.034 0.000 3.128 173 G HA2 0.139 4.097 3.960 -0.002 0.000 0.158 173 G HA3 0.139 4.097 3.960 -0.002 0.000 0.158 173 G C -0.219 174.723 174.900 0.070 0.000 1.289 173 G CA -0.214 44.912 45.100 0.043 0.000 0.829 173 G HN 0.263 nan 8.290 nan 0.000 0.618 174 N N -0.875 117.865 118.700 0.067 0.000 2.859 174 N HA 0.397 5.135 4.740 -0.002 0.000 0.250 174 N C -1.526 174.038 175.510 0.090 0.000 1.341 174 N CA -0.959 52.149 53.050 0.096 0.000 0.881 174 N CB 2.295 40.816 38.487 0.056 0.000 1.516 174 N HN 0.184 nan 8.380 nan 0.000 0.503 175 I N 0.751 121.402 120.570 0.135 0.000 6.313 175 I HA -0.274 3.895 4.170 -0.002 0.000 0.126 175 I C 1.323 177.491 176.117 0.085 0.000 1.413 175 I CA 0.722 62.079 61.300 0.096 0.000 2.511 175 I CB -0.971 37.022 38.000 -0.012 0.000 2.664 175 I HN 0.770 nan 8.210 nan 0.000 0.292 176 T N 3.101 117.724 114.554 0.116 0.000 2.851 176 T HA 0.111 4.459 4.350 -0.002 0.000 0.262 176 T C 1.283 176.010 174.700 0.045 0.000 1.043 176 T CA 1.049 63.187 62.100 0.063 0.000 1.140 176 T CB -0.067 68.831 68.868 0.049 0.000 0.872 176 T HN 0.842 nan 8.240 nan 0.000 0.446 177 G N 0.824 109.655 108.800 0.052 0.000 2.773 177 G HA2 0.466 4.425 3.960 -0.002 0.000 0.186 177 G HA3 0.466 4.425 3.960 -0.002 0.000 0.186 177 G C -0.673 174.232 174.900 0.009 0.000 1.411 177 G CA -0.490 44.633 45.100 0.038 0.000 1.054 177 G HN 0.210 nan 8.290 nan 0.000 0.579 178 V N 3.358 123.280 119.914 0.013 0.000 2.408 178 V HA 0.259 4.377 4.120 -0.002 0.000 0.267 178 V C -1.725 174.297 176.094 -0.120 0.000 1.047 178 V CA -1.122 61.172 62.300 -0.009 0.000 0.937 178 V CB 1.108 32.972 31.823 0.067 0.000 0.999 178 V HN 0.483 nan 8.190 nan 0.000 0.472 179 P HA 0.120 nan 4.420 nan 0.000 0.271 179 P C 0.706 177.851 177.300 -0.259 0.000 1.216 179 P CA -0.102 62.874 63.100 -0.208 0.000 0.776 179 P CB 1.225 32.838 31.700 -0.145 0.000 0.881 180 S N 1.796 117.289 115.700 -0.346 0.000 2.446 180 S HA 0.127 4.596 4.470 -0.002 0.000 0.225 180 S C 1.525 175.866 174.600 -0.432 0.000 1.016 180 S CA 0.874 58.898 58.200 -0.293 0.000 0.943 180 S CB -1.078 62.020 63.200 -0.170 0.000 0.786 180 S HN 0.753 nan 8.310 nan 0.000 0.508 181 G N 0.178 108.726 108.800 -0.419 0.000 2.163 181 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.213 181 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.213 181 G C -0.269 174.231 174.900 -0.668 0.000 0.991 181 G CA -0.088 44.684 45.100 -0.548 0.000 0.653 181 G HN 0.480 nan 8.290 nan 0.000 0.518 182 F N 1.948 121.866 119.950 -0.052 0.000 2.430 182 F HA 0.435 4.961 4.527 -0.002 0.000 0.362 182 F C 1.754 177.536 175.800 -0.031 0.000 1.103 182 F CA -0.253 57.743 58.000 -0.006 0.000 1.045 182 F CB 1.059 40.080 39.000 0.037 0.000 1.276 182 F HN 0.126 nan 8.300 nan 0.000 0.444 183 T N -1.804 112.815 114.554 0.108 0.000 2.680 183 T HA -0.265 4.083 4.350 -0.002 0.000 0.268 183 T C 1.496 176.211 174.700 0.025 0.000 1.033 183 T CA 1.823 63.943 62.100 0.033 0.000 1.152 183 T CB -0.038 68.849 68.868 0.031 0.000 0.859 183 T HN 0.402 nan 8.240 nan 0.000 0.452 184 E N 0.361 120.605 120.200 0.073 0.000 2.358 184 E HA 0.133 4.481 4.350 -0.002 0.000 0.195 184 E C 1.958 178.577 176.600 0.032 0.000 1.010 184 E CA 0.279 56.705 56.400 0.043 0.000 0.856 184 E CB -0.125 29.609 29.700 0.057 0.000 0.795 184 E HN 0.465 nan 8.360 nan 0.000 0.504 185 L N 1.123 122.387 121.223 0.068 0.000 2.145 185 L HA 0.010 4.348 4.340 -0.002 0.000 0.201 185 L C 1.294 178.139 176.870 -0.041 0.000 1.075 185 L CA 1.582 56.453 54.840 0.052 0.000 0.773 185 L CB -0.199 41.949 42.059 0.148 0.000 0.936 185 L HN -0.176 nan 8.230 nan 0.000 0.451 186 D N -0.218 120.125 120.400 -0.094 0.000 2.310 186 D HA -0.142 4.497 4.640 -0.002 0.000 0.212 186 D C 1.708 177.783 176.300 -0.374 0.000 0.965 186 D CA 0.613 54.484 54.000 -0.216 0.000 0.879 186 D CB -0.156 40.522 40.800 -0.205 0.000 0.921 186 D HN 0.282 nan 8.370 nan 0.000 0.510 187 R N -0.240 120.088 120.500 -0.287 0.000 2.346 187 R HA 0.160 4.498 4.340 -0.002 0.000 0.225 187 R C 1.158 177.296 176.300 -0.270 0.000 0.987 187 R CA 0.141 56.019 56.100 -0.370 0.000 1.106 187 R CB 0.062 30.265 30.300 -0.162 0.000 1.090 187 R HN 0.173 nan 8.270 nan 0.000 0.502 188 M N -3.168 116.319 119.600 -0.188 0.000 2.046 188 M HA 0.014 4.493 4.480 -0.002 0.000 0.246 188 M C 1.731 178.164 176.300 0.221 0.000 1.248 188 M CA 0.511 55.843 55.300 0.053 0.000 1.053 188 M CB 0.903 33.562 32.600 0.098 0.000 1.741 188 M HN 0.077 nan 8.290 nan 0.000 0.606 189 T N -2.690 111.954 114.554 0.150 0.000 3.031 189 T HA 0.051 4.399 4.350 -0.002 0.000 0.254 189 T C 0.357 175.237 174.700 0.299 0.000 1.060 189 T CA 0.438 62.717 62.100 0.299 0.000 1.135 189 T CB -0.236 68.678 68.868 0.077 0.000 0.896 189 T HN 0.343 nan 8.240 nan 0.000 0.472 190 Y N 1.694 121.996 120.300 0.004 0.000 3.305 190 Y HA 0.061 4.610 4.550 -0.002 0.000 0.209 190 Y C 0.936 176.808 175.900 -0.046 0.000 1.354 190 Y CA 0.905 58.993 58.100 -0.020 0.000 1.392 190 Y CB -1.957 36.503 38.460 0.000 0.000 1.446 190 Y HN 0.967 nan 8.280 nan 0.000 0.553 191 G N -0.737 108.027 108.800 -0.060 0.000 3.295 191 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.686 191 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.686 191 G C -0.371 174.501 174.900 -0.047 0.000 0.958 191 G CA -0.613 44.410 45.100 -0.129 0.000 0.787 191 G HN 0.526 nan 8.290 nan 0.000 0.523 192 Y N 2.615 122.928 120.300 0.021 0.000 2.881 192 Y HA 0.017 4.566 4.550 -0.002 0.000 0.335 192 Y C 1.855 177.769 175.900 0.023 0.000 1.263 192 Y CA 0.010 58.115 58.100 0.010 0.000 1.572 192 Y CB 0.448 38.898 38.460 -0.017 0.000 1.237 192 Y HN 0.456 nan 8.280 nan 0.000 0.568 193 K N 2.759 123.272 120.400 0.187 0.000 2.545 193 K HA 0.084 4.402 4.320 -0.002 0.000 0.269 193 K C 1.136 177.789 176.600 0.088 0.000 1.071 193 K CA 0.046 56.401 56.287 0.114 0.000 0.919 193 K CB 0.143 32.702 32.500 0.098 0.000 1.169 193 K HN 0.693 nan 8.250 nan 0.000 0.493 194 R N 0.337 120.870 120.500 0.055 0.000 2.175 194 R HA -0.003 4.335 4.340 -0.002 0.000 0.202 194 R C 1.910 178.219 176.300 0.015 0.000 1.018 194 R CA 0.609 56.726 56.100 0.030 0.000 1.029 194 R CB 0.180 30.489 30.300 0.016 0.000 0.959 194 R HN 0.418 nan 8.270 nan 0.000 0.480 195 R N -0.214 120.300 120.500 0.023 0.000 2.362 195 R HA 0.161 4.500 4.340 -0.002 0.000 0.227 195 R C 0.074 176.396 176.300 0.036 0.000 0.905 195 R CA 0.056 56.163 56.100 0.012 0.000 1.067 195 R CB -0.413 29.894 30.300 0.012 0.000 1.078 195 R HN 0.011 nan 8.270 nan 0.000 0.516 196 N N 0.474 119.208 118.700 0.057 0.000 2.415 196 N HA 0.032 4.770 4.740 -0.002 0.000 0.248 196 N C -1.372 174.207 175.510 0.115 0.000 1.271 196 N CA -0.027 53.068 53.050 0.075 0.000 0.913 196 N CB 0.356 38.882 38.487 0.064 0.000 1.129 196 N HN 0.087 nan 8.380 nan 0.000 0.444 197 F N 2.549 122.453 119.950 -0.077 0.000 2.676 197 F HA 0.270 4.796 4.527 -0.002 0.000 0.371 197 F C -0.432 175.290 175.800 -0.130 0.000 1.141 197 F CA -0.995 56.944 58.000 -0.101 0.000 1.133 197 F CB 0.083 39.039 39.000 -0.073 0.000 1.376 197 F HN 0.135 nan 8.300 nan 0.000 0.491 198 V N 4.127 123.777 119.914 -0.440 0.000 2.785 198 V HA 0.664 4.782 4.120 -0.002 0.000 0.300 198 V C -1.335 174.358 176.094 -0.667 0.000 1.062 198 V CA -0.551 61.422 62.300 -0.544 0.000 1.029 198 V CB 1.697 33.177 31.823 -0.572 0.000 1.024 198 V HN 0.682 nan 8.190 nan 0.000 0.477 199 L N 4.836 125.737 121.223 -0.537 0.000 2.372 199 L HA 0.593 4.931 4.340 -0.002 0.000 0.274 199 L C -0.458 176.242 176.870 -0.284 0.000 0.988 199 L CA -0.133 54.441 54.840 -0.443 0.000 0.833 199 L CB 1.453 43.243 42.059 -0.448 0.000 1.236 199 L HN 0.713 nan 8.230 nan 0.000 0.410 200 I N 5.360 125.833 120.570 -0.163 0.000 2.316 200 I HA 0.481 4.650 4.170 -0.002 0.000 0.286 200 I C 0.322 176.434 176.117 -0.009 0.000 1.107 200 I CA -0.227 61.041 61.300 -0.054 0.000 1.219 200 I CB 0.714 38.758 38.000 0.074 0.000 1.455 200 I HN 0.672 nan 8.210 nan 0.000 0.498 201 A N 4.965 127.796 122.820 0.017 0.000 2.281 201 A HA 1.000 5.319 4.320 -0.002 0.000 0.329 201 A C -0.129 177.568 177.584 0.188 0.000 1.122 201 A CA -0.241 51.873 52.037 0.130 0.000 0.850 201 A CB 1.508 20.657 19.000 0.248 0.000 1.207 201 A HN 0.803 nan 8.150 nan 0.000 0.495 202 A N 0.485 123.367 122.820 0.104 0.000 2.517 202 A HA 0.579 4.898 4.320 -0.002 0.000 0.296 202 A C -0.836 176.754 177.584 0.010 0.000 0.983 202 A CA -0.874 51.197 52.037 0.057 0.000 0.634 202 A CB 0.424 19.437 19.000 0.022 0.000 1.341 202 A HN 0.732 nan 8.150 nan 0.000 0.438 203 R N -0.035 120.468 120.500 0.006 0.000 2.707 203 R HA 0.458 4.796 4.340 -0.002 0.000 0.270 203 R C -2.516 173.744 176.300 -0.067 0.000 1.083 203 R CA -1.586 54.512 56.100 -0.005 0.000 1.182 203 R CB -0.642 29.697 30.300 0.065 0.000 1.084 203 R HN 0.491 nan 8.270 nan 0.000 0.528 204 P HA 0.027 nan 4.420 nan 0.000 0.269 204 P C -0.486 176.655 177.300 -0.266 0.000 1.209 204 P CA 0.300 63.348 63.100 -0.086 0.000 0.776 204 P CB 0.493 32.180 31.700 -0.022 0.000 0.876 205 S N 0.813 116.377 115.700 -0.227 0.000 3.884 205 S HA -0.112 4.357 4.470 -0.002 0.000 0.374 205 S C 0.536 174.851 174.600 -0.474 0.000 0.971 205 S CA 0.580 58.581 58.200 -0.332 0.000 1.152 205 S CB -1.520 61.428 63.200 -0.420 0.000 0.877 205 S HN 0.524 nan 8.310 nan 0.000 0.491 206 M N -1.203 118.199 119.600 -0.330 0.000 2.260 206 M HA 0.271 4.749 4.480 -0.002 0.000 0.326 206 M C 1.527 177.601 176.300 -0.376 0.000 0.930 206 M CA 1.164 56.250 55.300 -0.357 0.000 1.051 206 M CB 0.257 32.703 32.600 -0.256 0.000 1.748 206 M HN 0.900 nan 8.290 nan 0.000 0.606 207 G N 1.698 110.338 108.800 -0.267 0.000 2.159 207 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.227 207 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.227 207 G C 0.969 175.919 174.900 0.082 0.000 0.986 207 G CA 0.760 45.769 45.100 -0.151 0.000 0.651 207 G HN 0.418 nan 8.290 nan 0.000 0.523 208 K N -0.020 120.392 120.400 0.021 0.000 2.107 208 K HA -0.221 4.098 4.320 -0.002 0.000 0.211 208 K C 2.400 179.103 176.600 0.171 0.000 1.049 208 K CA 2.565 58.903 56.287 0.085 0.000 0.927 208 K CB -0.283 32.256 32.500 0.066 0.000 0.714 208 K HN 0.460 nan 8.250 nan 0.000 0.452 209 T N -0.008 114.644 114.554 0.162 0.000 2.814 209 T HA 0.032 4.380 4.350 -0.002 0.000 0.254 209 T C 1.907 176.733 174.700 0.210 0.000 1.037 209 T CA 0.970 63.170 62.100 0.167 0.000 1.143 209 T CB -0.269 68.678 68.868 0.132 0.000 0.866 209 T HN 0.385 nan 8.240 nan 0.000 0.431 210 A N 1.222 124.215 122.820 0.289 0.000 1.972 210 A HA -0.039 4.279 4.320 -0.002 0.000 0.219 210 A C 1.992 179.863 177.584 0.479 0.000 1.169 210 A CA 1.272 53.562 52.037 0.421 0.000 0.635 210 A CB -1.014 18.340 19.000 0.589 0.000 0.810 210 A HN 0.455 nan 8.150 nan 0.000 0.446 211 F N 0.924 120.981 119.950 0.178 0.000 2.171 211 F HA -0.051 4.474 4.527 -0.002 0.000 0.300 211 F C 2.413 178.166 175.800 -0.078 0.000 1.090 211 F CA 0.952 58.771 58.000 -0.302 0.000 1.293 211 F CB -0.379 38.377 39.000 -0.408 0.000 1.013 211 F HN 0.249 nan 8.300 nan 0.000 0.486 212 A N 0.373 123.202 122.820 0.015 0.000 1.872 212 A HA -0.067 4.252 4.320 -0.002 0.000 0.214 212 A C 2.210 179.773 177.584 -0.036 0.000 1.187 212 A CA 1.440 53.448 52.037 -0.049 0.000 0.614 212 A CB -1.162 17.873 19.000 0.059 0.000 0.826 212 A HN 0.415 nan 8.150 nan 0.000 0.442 213 L N -0.790 120.462 121.223 0.047 0.000 2.450 213 L HA -0.141 4.198 4.340 -0.002 0.000 0.224 213 L C 2.423 179.318 176.870 0.041 0.000 1.149 213 L CA 1.309 56.182 54.840 0.055 0.000 0.816 213 L CB -0.233 41.883 42.059 0.096 0.000 0.932 213 L HN 0.337 nan 8.230 nan 0.000 0.449 214 K N 0.302 120.719 120.400 0.030 0.000 2.044 214 K HA -0.097 4.222 4.320 -0.002 0.000 0.204 214 K C 2.046 178.572 176.600 -0.124 0.000 1.045 214 K CA 1.305 57.602 56.287 0.017 0.000 0.951 214 K CB -0.089 32.493 32.500 0.136 0.000 0.738 214 K HN 0.197 nan 8.250 nan 0.000 0.443 215 Q N -0.044 119.625 119.800 -0.219 0.000 2.181 215 Q HA -0.123 4.216 4.340 -0.002 0.000 0.205 215 Q C 2.015 177.945 176.000 -0.117 0.000 0.980 215 Q CA 1.341 57.010 55.803 -0.225 0.000 0.862 215 Q CB -0.276 28.331 28.738 -0.218 0.000 0.905 215 Q HN 0.406 nan 8.270 nan 0.000 0.429 216 A N 1.953 124.728 122.820 -0.075 0.000 1.859 216 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 216 A C 2.067 179.629 177.584 -0.037 0.000 1.198 216 A CA 1.943 53.960 52.037 -0.032 0.000 0.629 216 A CB -0.528 18.468 19.000 -0.008 0.000 0.830 216 A HN 0.240 nan 8.150 nan 0.000 0.446 217 K N -0.981 119.393 120.400 -0.042 0.000 2.001 217 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 217 K C 1.867 178.428 176.600 -0.066 0.000 1.048 217 K CA 1.233 57.495 56.287 -0.042 0.000 0.932 217 K CB -0.282 32.201 32.500 -0.028 0.000 0.715 217 K HN 0.404 nan 8.250 nan 0.000 0.437 218 N N 0.874 119.510 118.700 -0.108 0.000 2.133 218 N HA -0.215 4.524 4.740 -0.002 0.000 0.193 218 N C 1.713 177.157 175.510 -0.110 0.000 1.012 218 N CA 1.758 54.722 53.050 -0.144 0.000 0.871 218 N CB -0.164 38.167 38.487 -0.261 0.000 1.011 218 N HN 0.353 nan 8.380 nan 0.000 0.435 219 M N -0.841 118.708 119.600 -0.084 0.000 2.236 219 M HA -0.004 4.474 4.480 -0.002 0.000 0.266 219 M C 2.109 178.388 176.300 -0.036 0.000 1.070 219 M CA 0.711 55.980 55.300 -0.051 0.000 1.137 219 M CB -0.092 32.495 32.600 -0.021 0.000 1.378 219 M HN -0.047 nan 8.290 nan 0.000 0.426 220 S N 0.118 115.797 115.700 -0.034 0.000 2.555 220 S HA -0.103 4.366 4.470 -0.002 0.000 0.230 220 S C 1.014 175.597 174.600 -0.029 0.000 0.978 220 S CA 1.023 59.208 58.200 -0.025 0.000 0.934 220 S CB -0.236 62.951 63.200 -0.022 0.000 0.766 220 S HN 0.345 nan 8.310 nan 0.000 0.533 221 D N 0.917 121.294 120.400 -0.039 0.000 2.277 221 D HA 0.077 4.716 4.640 -0.002 0.000 0.209 221 D C 1.396 177.674 176.300 -0.036 0.000 0.970 221 D CA 0.351 54.328 54.000 -0.038 0.000 0.874 221 D CB -0.420 40.352 40.800 -0.047 0.000 0.982 221 D HN 0.322 nan 8.370 nan 0.000 0.504 222 N N 1.451 120.126 118.700 -0.041 0.000 2.421 222 N HA -0.109 4.630 4.740 -0.002 0.000 0.201 222 N C -0.488 175.008 175.510 -0.023 0.000 1.198 222 N CA 0.363 53.391 53.050 -0.036 0.000 0.838 222 N CB 0.061 38.521 38.487 -0.045 0.000 1.011 222 N HN -0.002 nan 8.380 nan 0.000 0.463 223 D N 1.143 121.531 120.400 -0.020 0.000 2.746 223 D HA -0.167 4.471 4.640 -0.002 0.000 0.241 223 D C -1.248 175.047 176.300 -0.009 0.000 1.140 223 D CA 0.924 54.916 54.000 -0.013 0.000 0.707 223 D CB -0.822 39.972 40.800 -0.011 0.000 1.034 223 D HN 0.388 nan 8.370 nan 0.000 0.423 224 D N -0.855 119.540 120.400 -0.008 0.000 2.477 224 D HA 0.467 5.106 4.640 -0.002 0.000 0.234 224 D C 0.083 176.385 176.300 0.004 0.000 1.048 224 D CA -0.521 53.478 54.000 -0.000 0.000 0.959 224 D CB 2.028 42.829 40.800 0.002 0.000 1.408 224 D HN -0.099 nan 8.370 nan 0.000 0.496 225 V N 1.203 121.124 119.914 0.012 0.000 2.394 225 V HA 0.313 4.432 4.120 -0.002 0.000 0.282 225 V C 0.015 176.127 176.094 0.031 0.000 1.031 225 V CA -0.649 61.663 62.300 0.019 0.000 0.881 225 V CB 1.568 33.406 31.823 0.025 0.000 0.982 225 V HN 0.250 nan 8.190 nan 0.000 0.451 226 V N 4.764 124.697 119.914 0.032 0.000 2.334 226 V HA 0.384 4.503 4.120 -0.002 0.000 0.281 226 V C -0.078 176.062 176.094 0.076 0.000 1.016 226 V CA -0.719 61.609 62.300 0.047 0.000 0.832 226 V CB 1.546 33.385 31.823 0.028 0.000 0.999 226 V HN 0.833 nan 8.190 nan 0.000 0.439 227 N N 4.184 122.966 118.700 0.136 0.000 2.469 227 N HA 0.337 5.075 4.740 -0.002 0.000 0.239 227 N C -0.668 175.008 175.510 0.278 0.000 1.053 227 N CA -0.326 52.869 53.050 0.243 0.000 0.937 227 N CB 1.126 39.832 38.487 0.364 0.000 1.163 227 N HN 0.577 nan 8.380 nan 0.000 0.509 228 L N 3.779 125.104 121.223 0.170 0.000 2.283 228 L HA 0.264 4.602 4.340 -0.002 0.000 0.287 228 L C -0.630 176.346 176.870 0.177 0.000 1.073 228 L CA -0.400 54.538 54.840 0.163 0.000 0.822 228 L CB -0.053 42.050 42.059 0.072 0.000 1.186 228 L HN 0.491 nan 8.230 nan 0.000 0.436 229 H N 2.690 121.883 119.070 0.204 0.000 2.746 229 H HA 0.349 4.904 4.556 -0.002 0.000 0.269 229 H C -0.039 175.381 175.328 0.152 0.000 1.248 229 H CA -0.078 56.105 56.048 0.224 0.000 1.258 229 H CB 0.416 30.293 29.762 0.192 0.000 1.441 229 H HN 0.626 nan 8.280 nan 0.000 0.508 230 S N 3.146 118.953 115.700 0.178 0.000 2.409 230 S HA 0.132 4.600 4.470 -0.002 0.000 0.308 230 S C 0.573 175.229 174.600 0.092 0.000 1.080 230 S CA -0.745 57.523 58.200 0.113 0.000 1.081 230 S CB 0.247 63.483 63.200 0.061 0.000 1.009 230 S HN 0.428 nan 8.310 nan 0.000 0.502 231 L N 2.499 123.775 121.223 0.089 0.000 2.529 231 L HA 0.370 4.708 4.340 -0.002 0.000 0.223 231 L C 2.370 179.229 176.870 -0.018 0.000 1.113 231 L CA 0.793 55.666 54.840 0.056 0.000 0.861 231 L CB -0.615 41.496 42.059 0.087 0.000 1.012 231 L HN 0.738 nan 8.230 nan 0.000 0.461 232 E N -0.210 119.942 120.200 -0.079 0.000 2.099 232 E HA 0.105 4.454 4.350 -0.002 0.000 0.191 232 E C 1.088 177.628 176.600 -0.100 0.000 0.962 232 E CA 0.306 56.602 56.400 -0.173 0.000 0.826 232 E CB 0.331 29.794 29.700 -0.394 0.000 0.788 232 E HN 0.314 nan 8.360 nan 0.000 0.461 233 M N -0.135 119.429 119.600 -0.061 0.000 2.513 233 M HA 0.409 4.887 4.480 -0.002 0.000 0.250 233 M C 0.656 176.948 176.300 -0.014 0.000 1.145 233 M CA -0.509 54.771 55.300 -0.034 0.000 0.948 233 M CB 1.086 33.675 32.600 -0.020 0.000 1.405 233 M HN -0.005 nan 8.290 nan 0.000 0.546 234 G N -0.267 108.527 108.800 -0.009 0.000 2.471 234 G HA2 0.316 4.274 3.960 -0.002 0.000 0.332 234 G HA3 0.316 4.274 3.960 -0.002 0.000 0.332 234 G C 0.132 175.028 174.900 -0.006 0.000 1.176 234 G CA -0.485 44.612 45.100 -0.006 0.000 0.949 234 G HN 0.804 nan 8.290 nan 0.000 0.488 235 K N -0.104 120.289 120.400 -0.011 0.000 2.281 235 K HA -0.101 4.218 4.320 -0.002 0.000 0.203 235 K C 2.043 178.629 176.600 -0.023 0.000 1.046 235 K CA 1.243 57.514 56.287 -0.026 0.000 0.938 235 K CB -0.050 32.427 32.500 -0.039 0.000 0.737 235 K HN 0.473 nan 8.250 nan 0.000 0.458 236 K N 0.130 120.521 120.400 -0.015 0.000 2.020 236 K HA -0.085 4.233 4.320 -0.002 0.000 0.206 236 K C 1.959 178.554 176.600 -0.008 0.000 1.038 236 K CA 1.235 57.514 56.287 -0.013 0.000 0.947 236 K CB -0.061 32.433 32.500 -0.010 0.000 0.744 236 K HN -0.022 nan 8.250 nan 0.000 0.442 237 E N 1.266 121.463 120.200 -0.004 0.000 2.130 237 E HA -0.181 4.167 4.350 -0.002 0.000 0.196 237 E C 1.538 178.144 176.600 0.009 0.000 0.998 237 E CA 1.341 57.742 56.400 0.002 0.000 0.806 237 E CB -0.343 29.358 29.700 0.002 0.000 0.738 237 E HN 0.292 nan 8.360 nan 0.000 0.459 238 N N -0.316 118.388 118.700 0.007 0.000 2.149 238 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 238 N C 1.698 177.215 175.510 0.010 0.000 1.019 238 N CA 0.998 54.057 53.050 0.014 0.000 0.857 238 N CB -0.101 38.392 38.487 0.009 0.000 0.997 238 N HN 0.155 nan 8.380 nan 0.000 0.426 239 I N 1.084 121.652 120.570 -0.002 0.000 2.233 239 I HA -0.204 3.964 4.170 -0.002 0.000 0.243 239 I C 2.413 178.529 176.117 -0.001 0.000 1.093 239 I CA 0.855 62.152 61.300 -0.006 0.000 1.380 239 I CB -0.215 37.776 38.000 -0.015 0.000 1.067 239 I HN 0.049 nan 8.210 nan 0.000 0.413 240 K N 1.212 121.611 120.400 -0.001 0.000 2.218 240 K HA -0.210 4.109 4.320 -0.002 0.000 0.205 240 K C 2.228 178.833 176.600 0.009 0.000 1.046 240 K CA 1.531 57.816 56.287 -0.002 0.000 0.933 240 K CB 0.045 32.543 32.500 -0.004 0.000 0.728 240 K HN 0.258 nan 8.250 nan 0.000 0.454 241 R N -0.109 120.405 120.500 0.022 0.000 2.080 241 R HA 0.056 4.395 4.340 -0.002 0.000 0.222 241 R C 2.330 178.659 176.300 0.048 0.000 1.107 241 R CA 0.728 56.854 56.100 0.044 0.000 0.980 241 R CB -0.140 30.198 30.300 0.062 0.000 0.879 241 R HN 0.144 nan 8.270 nan 0.000 0.439 242 L N 0.580 121.823 121.223 0.035 0.000 2.191 242 L HA -0.178 4.161 4.340 -0.002 0.000 0.212 242 L C 2.149 179.029 176.870 0.016 0.000 1.103 242 L CA 1.204 56.062 54.840 0.029 0.000 0.769 242 L CB -0.271 41.797 42.059 0.014 0.000 0.908 242 L HN 0.218 nan 8.230 nan 0.000 0.438 243 I N -1.311 119.261 120.570 0.004 0.000 2.235 243 I HA -0.199 3.970 4.170 -0.002 0.000 0.241 243 I C 2.277 178.384 176.117 -0.018 0.000 1.085 243 I CA 0.747 62.040 61.300 -0.013 0.000 1.378 243 I CB -0.198 37.788 38.000 -0.022 0.000 1.076 243 I HN -0.072 nan 8.210 nan 0.000 0.415 244 V N 0.729 120.640 119.914 -0.005 0.000 2.982 244 V HA -0.228 3.891 4.120 -0.002 0.000 0.265 244 V C 2.169 178.280 176.094 0.028 0.000 1.122 244 V CA 2.014 64.316 62.300 0.003 0.000 1.143 244 V CB -0.987 30.853 31.823 0.029 0.000 0.726 244 V HN 0.496 nan 8.190 nan 0.000 0.507 245 T N -0.494 114.084 114.554 0.041 0.000 3.039 245 T HA 0.173 4.521 4.350 -0.002 0.000 0.250 245 T C 2.021 176.737 174.700 0.026 0.000 1.052 245 T CA 0.977 63.118 62.100 0.069 0.000 1.125 245 T CB 0.099 69.033 68.868 0.110 0.000 0.908 245 T HN 0.522 nan 8.240 nan 0.000 0.473 246 A N 1.371 124.191 122.820 0.001 0.000 1.874 246 A HA 0.312 4.630 4.320 -0.002 0.000 0.214 246 A C 2.412 179.967 177.584 -0.048 0.000 1.189 246 A CA 1.441 53.469 52.037 -0.016 0.000 0.615 246 A CB -1.020 17.972 19.000 -0.014 0.000 0.830 246 A HN 0.474 nan 8.150 nan 0.000 0.443 247 G N -1.989 106.768 108.800 -0.073 0.000 2.880 247 G HA2 0.283 4.242 3.960 -0.002 0.000 0.209 247 G HA3 0.283 4.242 3.960 -0.002 0.000 0.209 247 G C 0.667 175.456 174.900 -0.186 0.000 1.157 247 G CA 0.967 46.004 45.100 -0.105 0.000 0.779 247 G HN 0.681 nan 8.290 nan 0.000 0.539 248 S N -0.970 114.585 115.700 -0.241 0.000 3.382 248 S HA -0.226 4.243 4.470 -0.002 0.000 0.293 248 S C 0.761 174.878 174.600 -0.804 0.000 1.262 248 S CA 0.793 58.668 58.200 -0.543 0.000 0.969 248 S CB -2.250 60.667 63.200 -0.472 0.000 1.136 248 S HN 1.015 nan 8.310 nan 0.000 0.635 249 I N -0.203 120.134 120.570 -0.390 0.000 2.882 249 I HA 0.364 4.532 4.170 -0.002 0.000 0.286 249 I C 0.573 176.634 176.117 -0.093 0.000 1.139 249 I CA -0.406 60.740 61.300 -0.256 0.000 1.379 249 I CB 0.477 38.381 38.000 -0.161 0.000 1.410 249 I HN 0.088 nan 8.210 nan 0.000 0.594 250 N N 3.585 122.320 118.700 0.059 0.000 2.497 250 N HA 0.117 4.856 4.740 -0.002 0.000 0.268 250 N C 0.742 176.316 175.510 0.107 0.000 1.171 250 N CA 0.602 53.792 53.050 0.234 0.000 0.948 250 N CB 1.698 40.297 38.487 0.186 0.000 1.069 250 N HN 0.870 nan 8.380 nan 0.000 0.460 251 A N 3.720 126.604 122.820 0.106 0.000 1.933 251 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 251 A C 1.942 179.527 177.584 0.001 0.000 1.175 251 A CA 1.358 53.419 52.037 0.039 0.000 0.628 251 A CB -0.379 18.636 19.000 0.025 0.000 0.814 251 A HN 0.868 nan 8.150 nan 0.000 0.444 252 Q N -0.391 119.406 119.800 -0.006 0.000 2.187 252 Q HA -0.113 4.225 4.340 -0.002 0.000 0.199 252 Q C 1.877 177.843 176.000 -0.056 0.000 0.957 252 Q CA 1.191 56.971 55.803 -0.037 0.000 0.857 252 Q CB -0.063 28.649 28.738 -0.044 0.000 0.929 252 Q HN 0.665 nan 8.270 nan 0.000 0.453 253 K N 0.818 121.209 120.400 -0.015 0.000 1.971 253 K HA -0.214 4.105 4.320 -0.002 0.000 0.221 253 K C 2.162 178.733 176.600 -0.047 0.000 1.050 253 K CA 1.811 58.098 56.287 0.001 0.000 0.967 253 K CB -0.598 31.934 32.500 0.053 0.000 0.733 253 K HN 0.317 nan 8.250 nan 0.000 0.445 254 I N 1.194 121.727 120.570 -0.062 0.000 2.065 254 I HA -0.455 3.713 4.170 -0.002 0.000 0.236 254 I C 2.086 178.162 176.117 -0.069 0.000 1.028 254 I CA 1.999 63.245 61.300 -0.090 0.000 1.299 254 I CB -0.276 37.668 38.000 -0.094 0.000 1.015 254 I HN 0.208 nan 8.210 nan 0.000 0.396 255 K N 0.413 120.779 120.400 -0.056 0.000 2.200 255 K HA -0.357 3.961 4.320 -0.002 0.000 0.206 255 K C 1.462 178.033 176.600 -0.048 0.000 0.782 255 K CA 3.439 59.697 56.287 -0.049 0.000 1.047 255 K CB -1.099 31.368 32.500 -0.054 0.000 0.989 255 K HN 0.726 nan 8.250 nan 0.000 0.595 256 A N -2.518 120.263 122.820 -0.064 0.000 1.989 256 A HA 0.527 4.845 4.320 -0.002 0.000 0.201 256 A C 2.075 179.630 177.584 -0.049 0.000 1.720 256 A CA 0.962 52.968 52.037 -0.052 0.000 0.956 256 A CB -0.848 18.116 19.000 -0.061 0.000 1.094 256 A HN 0.460 nan 8.150 nan 0.000 0.561 257 A N 0.281 123.037 122.820 -0.106 0.000 1.863 257 A HA -0.255 4.064 4.320 -0.002 0.000 0.218 257 A C 1.932 179.550 177.584 0.057 0.000 1.233 257 A CA 3.203 55.188 52.037 -0.088 0.000 0.655 257 A CB -0.775 18.004 19.000 -0.369 0.000 0.839 257 A HN 0.676 nan 8.150 nan 0.000 0.454 258 R N -1.496 119.022 120.500 0.030 0.000 2.944 258 R HA -0.366 3.973 4.340 -0.002 0.000 0.382 258 R C 1.872 178.235 176.300 0.106 0.000 0.737 258 R CA 3.030 59.125 56.100 -0.009 0.000 0.206 258 R CB -1.396 28.851 30.300 -0.088 0.000 0.584 258 R HN 0.548 nan 8.270 nan 0.000 0.227 259 R N -0.092 120.503 120.500 0.159 0.000 2.179 259 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 259 R C 0.608 177.088 176.300 0.299 0.000 1.119 259 R CA 2.672 58.947 56.100 0.293 0.000 0.915 259 R CB -0.820 29.598 30.300 0.197 0.000 0.870 259 R HN 0.632 nan 8.270 nan 0.000 0.432 260 D N -1.689 118.846 120.400 0.225 0.000 2.755 260 D HA 0.161 4.800 4.640 -0.002 0.000 0.257 260 D C -0.296 176.157 176.300 0.255 0.000 1.291 260 D CA 0.079 54.200 54.000 0.202 0.000 0.836 260 D CB 0.224 41.113 40.800 0.149 0.000 1.059 260 D HN 0.222 nan 8.370 nan 0.000 0.486 261 F N 0.308 120.305 119.950 0.077 0.000 2.835 261 F HA 0.406 4.931 4.527 -0.002 0.000 0.341 261 F C -0.167 175.658 175.800 0.041 0.000 0.940 261 F CA -0.100 57.927 58.000 0.045 0.000 1.125 261 F CB 0.754 39.766 39.000 0.020 0.000 0.974 261 F HN -0.087 nan 8.300 nan 0.000 0.601 262 A N 0.446 123.365 122.820 0.166 0.000 2.365 262 A HA 0.748 5.067 4.320 -0.002 0.000 0.318 262 A C -0.635 177.038 177.584 0.148 0.000 1.091 262 A CA 0.077 52.156 52.037 0.070 0.000 0.763 262 A CB 0.922 19.920 19.000 -0.004 0.000 1.248 262 A HN 0.248 nan 8.150 nan 0.000 0.442 263 S N 0.748 116.520 115.700 0.120 0.000 2.569 263 S HA 0.657 5.125 4.470 -0.002 0.000 0.280 263 S C -0.105 174.599 174.600 0.173 0.000 1.111 263 S CA -0.086 58.255 58.200 0.237 0.000 0.887 263 S CB 1.239 64.525 63.200 0.143 0.000 1.095 263 S HN 0.934 nan 8.310 nan 0.000 0.476 264 E N -0.554 119.801 120.200 0.259 0.000 3.547 264 E HA -0.222 4.127 4.350 -0.002 0.000 0.300 264 E C -0.266 176.398 176.600 0.107 0.000 0.857 264 E CA 1.325 57.821 56.400 0.159 0.000 1.039 264 E CB -1.331 28.414 29.700 0.076 0.000 1.524 264 E HN 0.726 nan 8.360 nan 0.000 0.457 265 D N -1.171 119.270 120.400 0.067 0.000 2.346 265 D HA -0.019 4.620 4.640 -0.002 0.000 0.206 265 D C 1.244 177.488 176.300 -0.094 0.000 1.001 265 D CA 0.431 54.383 54.000 -0.080 0.000 0.871 265 D CB -0.210 40.473 40.800 -0.195 0.000 0.943 265 D HN 0.344 nan 8.370 nan 0.000 0.518 266 W N 2.089 123.383 121.300 -0.011 0.000 2.387 266 W HA -0.023 4.635 4.660 -0.002 0.000 0.272 266 W C 2.391 178.901 176.519 -0.014 0.000 1.224 266 W CA 0.978 58.317 57.345 -0.009 0.000 1.210 266 W CB -0.684 28.773 29.460 -0.006 0.000 1.125 266 W HN -0.000 nan 8.180 nan 0.000 0.572 267 G N 0.611 109.520 108.800 0.182 0.000 2.404 267 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.215 267 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.215 267 G C 1.478 176.401 174.900 0.038 0.000 1.174 267 G CA 0.817 45.973 45.100 0.092 0.000 0.780 267 G HN 0.232 nan 8.290 nan 0.000 0.537 268 K N -0.554 119.846 120.400 0.000 0.000 2.288 268 K HA 0.123 4.441 4.320 -0.002 0.000 0.201 268 K C 2.199 178.770 176.600 -0.049 0.000 1.048 268 K CA 0.316 56.577 56.287 -0.043 0.000 0.956 268 K CB -0.037 32.411 32.500 -0.086 0.000 0.746 268 K HN 0.272 nan 8.250 nan 0.000 0.461 269 L N 0.415 121.612 121.223 -0.042 0.000 2.084 269 L HA 0.014 4.353 4.340 -0.002 0.000 0.202 269 L C 1.685 178.561 176.870 0.011 0.000 1.074 269 L CA 1.656 56.467 54.840 -0.048 0.000 0.757 269 L CB -0.300 41.692 42.059 -0.112 0.000 0.918 269 L HN -0.128 nan 8.230 nan 0.000 0.444 270 S N -0.057 115.681 115.700 0.064 0.000 2.584 270 S HA -0.084 4.385 4.470 -0.002 0.000 0.240 270 S C 1.635 176.255 174.600 0.034 0.000 0.975 270 S CA 1.162 59.402 58.200 0.068 0.000 0.949 270 S CB -0.358 62.900 63.200 0.097 0.000 0.761 270 S HN 0.488 nan 8.310 nan 0.000 0.536 271 M N 0.906 120.515 119.600 0.016 0.000 2.718 271 M HA 0.238 4.716 4.480 -0.002 0.000 0.259 271 M C 2.029 178.324 176.300 -0.008 0.000 1.240 271 M CA 1.047 56.349 55.300 0.002 0.000 1.210 271 M CB -0.777 31.820 32.600 -0.005 0.000 1.281 271 M HN 0.263 nan 8.290 nan 0.000 0.515 272 A N 1.542 124.352 122.820 -0.017 0.000 1.877 272 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 272 A C 2.027 179.602 177.584 -0.014 0.000 1.186 272 A CA 1.670 53.694 52.037 -0.022 0.000 0.620 272 A CB -1.139 17.840 19.000 -0.035 0.000 0.822 272 A HN 0.579 nan 8.150 nan 0.000 0.443 273 I N -0.133 120.432 120.570 -0.009 0.000 2.315 273 I HA -0.290 3.878 4.170 -0.002 0.000 0.251 273 I C 2.556 178.672 176.117 -0.002 0.000 1.125 273 I CA 1.136 62.434 61.300 -0.003 0.000 1.392 273 I CB -0.544 37.461 38.000 0.009 0.000 1.065 273 I HN 0.443 nan 8.210 nan 0.000 0.424 274 G N 0.101 108.901 108.800 -0.000 0.000 2.404 274 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.214 274 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.214 274 G C 1.504 176.399 174.900 -0.007 0.000 1.189 274 G CA 0.260 45.359 45.100 -0.002 0.000 0.789 274 G HN 0.260 nan 8.290 nan 0.000 0.533 275 E N 0.520 120.714 120.200 -0.010 0.000 2.065 275 E HA -0.161 4.188 4.350 -0.002 0.000 0.201 275 E C 2.615 179.207 176.600 -0.014 0.000 1.016 275 E CA 0.970 57.362 56.400 -0.013 0.000 0.818 275 E CB -0.277 29.414 29.700 -0.015 0.000 0.749 275 E HN 0.317 nan 8.360 nan 0.000 0.453 276 I N 1.274 121.835 120.570 -0.014 0.000 2.286 276 I HA -0.205 3.963 4.170 -0.002 0.000 0.248 276 I C 2.540 178.646 176.117 -0.019 0.000 1.115 276 I CA 1.447 62.737 61.300 -0.016 0.000 1.392 276 I CB -1.524 36.467 38.000 -0.015 0.000 1.065 276 I HN 0.041 nan 8.210 nan 0.000 0.418 277 S N -0.018 115.672 115.700 -0.016 0.000 2.496 277 S HA -0.027 4.442 4.470 -0.002 0.000 0.224 277 S C 1.457 176.048 174.600 -0.016 0.000 0.996 277 S CA 0.468 58.658 58.200 -0.017 0.000 0.927 277 S CB -0.437 62.756 63.200 -0.012 0.000 0.774 277 S HN 0.336 nan 8.310 nan 0.000 0.524 278 N N 1.965 120.657 118.700 -0.014 0.000 2.251 278 N HA 0.228 4.967 4.740 -0.002 0.000 0.217 278 N C -0.149 175.352 175.510 -0.015 0.000 1.124 278 N CA 0.020 53.062 53.050 -0.013 0.000 0.843 278 N CB 0.584 39.065 38.487 -0.011 0.000 1.024 278 N HN 0.615 nan 8.380 nan 0.000 0.501 279 S N -1.674 114.015 115.700 -0.018 0.000 2.739 279 S HA 0.383 4.852 4.470 -0.002 0.000 0.306 279 S C 0.215 174.803 174.600 -0.021 0.000 1.115 279 S CA -0.868 57.320 58.200 -0.019 0.000 0.985 279 S CB 1.219 64.407 63.200 -0.021 0.000 1.133 279 S HN 0.185 nan 8.310 nan 0.000 0.541 280 N N 0.136 118.825 118.700 -0.018 0.000 2.320 280 N HA 0.241 4.979 4.740 -0.002 0.000 0.237 280 N C -0.668 174.831 175.510 -0.018 0.000 1.129 280 N CA -0.182 52.859 53.050 -0.016 0.000 0.854 280 N CB 0.106 38.588 38.487 -0.008 0.000 1.083 280 N HN 0.479 nan 8.380 nan 0.000 0.504 281 I N 1.500 122.054 120.570 -0.027 0.000 2.396 281 I HA 0.100 4.268 4.170 -0.002 0.000 0.289 281 I C 0.084 176.159 176.117 -0.070 0.000 1.056 281 I CA 0.143 61.423 61.300 -0.034 0.000 1.365 281 I CB 0.148 38.129 38.000 -0.031 0.000 1.407 281 I HN 0.067 nan 8.210 nan 0.000 0.509 282 N N 7.119 125.769 118.700 -0.084 0.000 2.392 282 N HA 0.564 5.303 4.740 -0.002 0.000 0.283 282 N C -0.843 174.482 175.510 -0.308 0.000 1.003 282 N CA -0.598 52.324 53.050 -0.214 0.000 0.892 282 N CB 2.367 40.738 38.487 -0.194 0.000 1.193 282 N HN 0.434 nan 8.380 nan 0.000 0.487 283 I N 3.014 123.324 120.570 -0.433 0.000 2.389 283 I HA 0.368 4.536 4.170 -0.002 0.000 0.288 283 I C -1.040 174.757 176.117 -0.533 0.000 0.999 283 I CA -0.610 60.485 61.300 -0.341 0.000 1.129 283 I CB 0.872 38.773 38.000 -0.165 0.000 1.288 283 I HN 0.319 nan 8.210 nan 0.000 0.444 284 F N 4.501 124.337 119.950 -0.189 0.000 2.458 284 F HA 0.324 4.850 4.527 -0.002 0.000 0.336 284 F C 0.498 176.265 175.800 -0.055 0.000 1.114 284 F CA -0.682 57.229 58.000 -0.148 0.000 0.987 284 F CB 1.314 40.125 39.000 -0.315 0.000 1.130 284 F HN 0.480 nan 8.300 nan 0.000 0.458 285 D N 1.078 121.570 120.400 0.154 0.000 2.740 285 D HA 0.038 4.676 4.640 -0.002 0.000 0.301 285 D C -0.064 176.280 176.300 0.073 0.000 1.408 285 D CA -0.458 53.597 54.000 0.093 0.000 0.808 285 D CB -0.005 40.818 40.800 0.039 0.000 1.128 285 D HN 0.382 nan 8.370 nan 0.000 0.465 286 K N 0.580 121.034 120.400 0.090 0.000 2.448 286 K HA 0.301 4.620 4.320 -0.002 0.000 0.278 286 K C 1.274 177.847 176.600 -0.045 0.000 1.009 286 K CA 0.232 56.514 56.287 -0.009 0.000 0.995 286 K CB 1.122 33.540 32.500 -0.137 0.000 0.917 286 K HN 0.043 nan 8.250 nan 0.000 0.481 287 A N 4.005 126.797 122.820 -0.045 0.000 1.859 287 A HA -0.068 4.251 4.320 -0.002 0.000 0.217 287 A C 1.059 178.613 177.584 -0.050 0.000 1.198 287 A CA 1.788 53.804 52.037 -0.035 0.000 0.629 287 A CB -0.744 18.240 19.000 -0.027 0.000 0.830 287 A HN 0.776 nan 8.150 nan 0.000 0.446 288 G N 0.111 108.857 108.800 -0.090 0.000 2.415 288 G HA2 0.524 4.482 3.960 -0.002 0.000 0.317 288 G HA3 0.524 4.482 3.960 -0.002 0.000 0.317 288 G C -0.670 174.119 174.900 -0.185 0.000 1.152 288 G CA -0.427 44.617 45.100 -0.092 0.000 0.956 288 G HN 0.456 nan 8.290 nan 0.000 0.458 289 Q N 1.496 121.217 119.800 -0.132 0.000 2.333 289 Q HA 0.404 4.742 4.340 -0.002 0.000 0.268 289 Q C -0.057 175.934 176.000 -0.015 0.000 1.007 289 Q CA -0.659 55.044 55.803 -0.167 0.000 0.810 289 Q CB 2.141 30.862 28.738 -0.029 0.000 1.264 289 Q HN 0.648 nan 8.270 nan 0.000 0.452 290 S N 0.315 116.034 115.700 0.031 0.000 2.632 290 S HA 0.227 4.696 4.470 -0.002 0.000 0.271 290 S C 1.195 175.862 174.600 0.110 0.000 1.260 290 S CA -0.772 57.469 58.200 0.069 0.000 1.010 290 S CB 1.189 64.428 63.200 0.066 0.000 0.965 290 S HN 0.418 nan 8.310 nan 0.000 0.534 291 V N 2.238 122.198 119.914 0.076 0.000 2.469 291 V HA -0.207 3.911 4.120 -0.002 0.000 0.251 291 V C 2.019 178.207 176.094 0.155 0.000 1.064 291 V CA 2.290 64.641 62.300 0.084 0.000 1.066 291 V CB -1.546 30.317 31.823 0.068 0.000 0.667 291 V HN 0.830 nan 8.190 nan 0.000 0.461 292 N N -0.884 117.892 118.700 0.126 0.000 2.270 292 N HA -0.139 4.600 4.740 -0.002 0.000 0.181 292 N C 1.655 177.249 175.510 0.141 0.000 1.016 292 N CA 1.141 54.253 53.050 0.102 0.000 0.870 292 N CB -0.403 38.076 38.487 -0.014 0.000 0.979 292 N HN 0.650 nan 8.380 nan 0.000 0.431 293 Y N 1.619 121.935 120.300 0.026 0.000 2.089 293 Y HA -0.107 4.442 4.550 -0.003 0.000 0.282 293 Y C 1.894 177.793 175.900 -0.001 0.000 1.139 293 Y CA 1.463 59.570 58.100 0.012 0.000 1.123 293 Y CB -0.349 38.118 38.460 0.010 0.000 0.980 293 Y HN -0.034 nan 8.280 nan 0.000 0.493 294 I N -0.806 119.814 120.570 0.083 0.000 2.194 294 I HA -0.389 3.780 4.170 -0.002 0.000 0.246 294 I C 2.416 178.466 176.117 -0.112 0.000 1.093 294 I CA 1.589 62.792 61.300 -0.162 0.000 1.355 294 I CB -0.710 37.097 38.000 -0.323 0.000 1.046 294 I HN 0.528 nan 8.210 nan 0.000 0.413 295 W N 1.618 122.817 121.300 -0.169 0.000 2.317 295 W HA -0.295 4.364 4.660 -0.002 0.000 0.318 295 W C 2.946 179.374 176.519 -0.152 0.000 1.227 295 W CA 2.189 59.453 57.345 -0.135 0.000 1.269 295 W CB -0.749 28.653 29.460 -0.096 0.000 1.155 295 W HN 0.151 nan 8.180 nan 0.000 0.484 296 S N 0.489 116.292 115.700 0.171 0.000 2.370 296 S HA -0.174 4.295 4.470 -0.002 0.000 0.226 296 S C 1.885 176.430 174.600 -0.091 0.000 1.033 296 S CA 1.536 59.754 58.200 0.030 0.000 1.011 296 S CB -0.328 62.823 63.200 -0.082 0.000 0.852 296 S HN 0.068 nan 8.310 nan 0.000 0.457 297 K N 0.628 120.869 120.400 -0.264 0.000 2.365 297 K HA 0.056 4.375 4.320 -0.002 0.000 0.199 297 K C 2.003 178.508 176.600 -0.158 0.000 1.045 297 K CA 1.034 57.124 56.287 -0.329 0.000 0.962 297 K CB -0.839 31.190 32.500 -0.785 0.000 0.759 297 K HN 0.440 nan 8.250 nan 0.000 0.469 298 T N 0.802 115.284 114.554 -0.119 0.000 2.894 298 T HA 0.006 4.354 4.350 -0.002 0.000 0.258 298 T C 1.909 176.575 174.700 -0.057 0.000 1.043 298 T CA 0.641 62.688 62.100 -0.088 0.000 1.141 298 T CB 0.076 68.834 68.868 -0.183 0.000 0.873 298 T HN 0.242 nan 8.240 nan 0.000 0.449 299 R N 1.217 121.699 120.500 -0.030 0.000 2.083 299 R HA -0.125 4.214 4.340 -0.002 0.000 0.237 299 R C 2.643 178.952 176.300 0.014 0.000 1.137 299 R CA 1.475 57.583 56.100 0.012 0.000 0.951 299 R CB -0.431 29.919 30.300 0.083 0.000 0.851 299 R HN 0.449 nan 8.270 nan 0.000 0.434 300 Q N 0.400 120.207 119.800 0.012 0.000 2.077 300 Q HA -0.167 4.172 4.340 -0.002 0.000 0.206 300 Q C 1.707 177.729 176.000 0.036 0.000 0.989 300 Q CA 2.281 58.097 55.803 0.021 0.000 0.853 300 Q CB -0.005 28.742 28.738 0.014 0.000 0.907 300 Q HN 0.294 nan 8.270 nan 0.000 0.418 301 T N 0.447 115.031 114.554 0.049 0.000 2.867 301 T HA -0.123 4.225 4.350 -0.002 0.000 0.268 301 T C 1.612 176.334 174.700 0.037 0.000 1.057 301 T CA 1.388 63.528 62.100 0.067 0.000 1.136 301 T CB -0.099 68.835 68.868 0.110 0.000 0.874 301 T HN 0.255 nan 8.240 nan 0.000 0.466 302 K N 0.685 121.096 120.400 0.018 0.000 2.228 302 K HA 0.050 4.368 4.320 -0.002 0.000 0.202 302 K C 2.497 179.103 176.600 0.010 0.000 1.051 302 K CA 0.570 56.861 56.287 0.007 0.000 0.960 302 K CB 0.062 32.555 32.500 -0.012 0.000 0.743 302 K HN 0.143 nan 8.250 nan 0.000 0.458 303 R N 0.844 121.353 120.500 0.014 0.000 2.062 303 R HA -0.051 4.287 4.340 -0.002 0.000 0.226 303 R C 1.726 178.035 176.300 0.015 0.000 1.125 303 R CA 1.357 57.466 56.100 0.015 0.000 0.966 303 R CB 0.087 30.397 30.300 0.017 0.000 0.861 303 R HN 0.010 nan 8.270 nan 0.000 0.433 304 K N 0.042 120.454 120.400 0.019 0.000 2.209 304 K HA -0.065 4.253 4.320 -0.002 0.000 0.204 304 K C 0.112 176.721 176.600 0.015 0.000 1.048 304 K CA 1.036 57.334 56.287 0.018 0.000 0.940 304 K CB -0.058 32.457 32.500 0.024 0.000 0.729 304 K HN 0.311 nan 8.250 nan 0.000 0.451 305 N N 1.975 120.684 118.700 0.016 0.000 2.800 305 N HA 0.170 4.909 4.740 -0.002 0.000 0.240 305 N C -2.724 172.791 175.510 0.009 0.000 1.096 305 N CA -1.398 51.659 53.050 0.012 0.000 0.877 305 N CB 1.350 39.845 38.487 0.015 0.000 1.138 305 N HN 0.011 nan 8.380 nan 0.000 0.509 306 P HA 0.152 nan 4.420 nan 0.000 0.276 306 P C 0.967 178.269 177.300 0.004 0.000 1.244 306 P CA 0.445 63.549 63.100 0.006 0.000 0.801 306 P CB 1.236 32.939 31.700 0.005 0.000 1.006 307 G N 1.282 110.084 108.800 0.004 0.000 2.377 307 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.250 307 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.250 307 G C 0.093 174.995 174.900 0.003 0.000 1.039 307 G CA 0.835 45.937 45.100 0.003 0.000 0.625 307 G HN 0.828 nan 8.290 nan 0.000 0.526 308 K N 0.661 121.063 120.400 0.004 0.000 2.098 308 K HA 0.743 5.062 4.320 -0.002 0.000 0.258 308 K C 0.185 176.788 176.600 0.005 0.000 0.973 308 K CA -1.066 55.223 56.287 0.004 0.000 0.898 308 K CB 1.600 34.103 32.500 0.004 0.000 1.057 308 K HN 0.287 nan 8.250 nan 0.000 0.447 309 R N 0.915 121.419 120.500 0.006 0.000 2.539 309 R HA 0.291 4.630 4.340 -0.002 0.000 0.275 309 R C -0.526 175.780 176.300 0.011 0.000 1.077 309 R CA -0.690 55.414 56.100 0.008 0.000 1.097 309 R CB 1.040 31.347 30.300 0.012 0.000 1.018 309 R HN 0.348 nan 8.270 nan 0.000 0.483 310 V N 4.046 123.965 119.914 0.008 0.000 2.604 310 V HA 0.413 4.531 4.120 -0.002 0.000 0.305 310 V C -0.459 175.644 176.094 0.016 0.000 1.043 310 V CA -0.821 61.487 62.300 0.014 0.000 0.888 310 V CB 1.836 33.663 31.823 0.007 0.000 0.995 310 V HN 0.504 nan 8.190 nan 0.000 0.429 311 I N 4.099 124.687 120.570 0.031 0.000 2.474 311 I HA 0.516 4.685 4.170 -0.002 0.000 0.294 311 I C -0.323 175.824 176.117 0.050 0.000 1.005 311 I CA -0.472 60.848 61.300 0.033 0.000 1.113 311 I CB 2.124 40.150 38.000 0.043 0.000 1.289 311 I HN 0.302 nan 8.210 nan 0.000 0.436 312 V N 6.439 126.374 119.914 0.036 0.000 2.313 312 V HA 0.460 4.578 4.120 -0.002 0.000 0.278 312 V C 0.105 176.244 176.094 0.074 0.000 1.017 312 V CA -0.563 61.779 62.300 0.069 0.000 0.823 312 V CB 0.821 32.642 31.823 -0.005 0.000 1.010 312 V HN 0.614 nan 8.190 nan 0.000 0.443 313 M N 5.631 125.309 119.600 0.129 0.000 2.318 313 M HA 0.617 5.095 4.480 -0.002 0.000 0.347 313 M C -0.819 175.581 176.300 0.167 0.000 1.175 313 M CA -0.247 55.119 55.300 0.110 0.000 1.075 313 M CB 1.853 34.508 32.600 0.092 0.000 1.614 313 M HN 0.429 nan 8.290 nan 0.000 0.456 314 I N 1.543 122.191 120.570 0.131 0.000 2.447 314 I HA 0.179 4.347 4.170 -0.002 0.000 0.287 314 I C -0.507 175.710 176.117 0.168 0.000 1.023 314 I CA -0.572 60.822 61.300 0.158 0.000 1.083 314 I CB 1.870 39.939 38.000 0.114 0.000 1.245 314 I HN 0.559 nan 8.210 nan 0.000 0.434 315 D N 6.592 127.110 120.400 0.197 0.000 2.741 315 D HA 0.183 4.822 4.640 -0.002 0.000 0.233 315 D C -1.452 175.064 176.300 0.360 0.000 1.160 315 D CA 0.222 54.352 54.000 0.216 0.000 1.003 315 D CB -0.271 40.616 40.800 0.145 0.000 1.064 315 D HN 0.342 nan 8.370 nan 0.000 0.503 316 Y N 0.448 120.789 120.300 0.069 0.000 2.695 316 Y HA -0.146 4.402 4.550 -0.002 0.000 0.236 316 Y C 0.209 176.147 175.900 0.062 0.000 2.270 316 Y CA -0.667 57.469 58.100 0.060 0.000 1.407 316 Y CB -1.188 37.304 38.460 0.055 0.000 1.799 316 Y HN 0.107 nan 8.280 nan 0.000 0.271 317 L N 2.357 123.606 121.223 0.043 0.000 2.191 317 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 317 L C 1.687 178.580 176.870 0.039 0.000 1.103 317 L CA 2.237 57.109 54.840 0.053 0.000 0.769 317 L CB -0.082 41.999 42.059 0.038 0.000 0.908 317 L HN 0.724 nan 8.230 nan 0.000 0.438 318 Q N -1.419 118.369 119.800 -0.020 0.000 2.269 318 Q HA 0.052 4.391 4.340 -0.002 0.000 0.201 318 Q C 1.749 177.813 176.000 0.105 0.000 0.946 318 Q CA 0.674 56.481 55.803 0.007 0.000 0.877 318 Q CB -0.176 28.515 28.738 -0.078 0.000 0.963 318 Q HN 0.331 nan 8.270 nan 0.000 0.472 319 L N -0.140 121.214 121.223 0.219 0.000 2.599 319 L HA 0.116 4.454 4.340 -0.002 0.000 0.230 319 L C 0.129 177.074 176.870 0.125 0.000 1.141 319 L CA 0.561 55.529 54.840 0.214 0.000 0.877 319 L CB -0.307 41.922 42.059 0.282 0.000 1.009 319 L HN 0.178 nan 8.230 nan 0.000 0.447 320 L N 0.031 121.319 121.223 0.107 0.000 2.461 320 L HA 0.001 4.340 4.340 -0.002 0.000 0.272 320 L C 0.783 177.683 176.870 0.049 0.000 1.197 320 L CA 0.226 55.109 54.840 0.071 0.000 0.836 320 L CB 0.335 42.432 42.059 0.064 0.000 1.105 320 L HN 0.097 nan 8.230 nan 0.000 0.477 321 E N 4.693 124.912 120.200 0.031 0.000 2.194 321 E HA 0.227 4.576 4.350 -0.002 0.000 0.284 321 E C -2.129 174.483 176.600 0.021 0.000 1.035 321 E CA -1.861 54.550 56.400 0.019 0.000 0.836 321 E CB 0.997 30.697 29.700 0.000 0.000 1.070 321 E HN 0.261 nan 8.360 nan 0.000 0.401 322 P HA -0.006 nan 4.420 nan 0.000 0.274 322 P C -0.335 176.971 177.300 0.011 0.000 1.260 322 P CA 0.049 63.159 63.100 0.016 0.000 0.793 322 P CB 0.954 32.663 31.700 0.016 0.000 1.048 323 A N 0.927 123.752 122.820 0.007 0.000 1.887 323 A HA 0.013 4.332 4.320 -0.002 0.000 0.212 323 A C 0.883 178.467 177.584 0.000 0.000 1.198 323 A CA 1.071 53.109 52.037 0.001 0.000 0.628 323 A CB -0.434 18.563 19.000 -0.005 0.000 0.847 323 A HN 0.510 nan 8.150 nan 0.000 0.449 324 K N 0.410 120.811 120.400 0.002 0.000 2.299 324 K HA 0.553 4.871 4.320 -0.002 0.000 0.268 324 K C 0.760 177.363 176.600 0.005 0.000 1.075 324 K CA 0.170 56.459 56.287 0.003 0.000 0.936 324 K CB 1.477 33.978 32.500 0.003 0.000 1.228 324 K HN 0.266 nan 8.250 nan 0.000 0.454 325 A N 3.891 126.713 122.820 0.005 0.000 1.865 325 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 325 A C 0.760 178.349 177.584 0.007 0.000 1.191 325 A CA 1.286 53.327 52.037 0.006 0.000 0.623 325 A CB -0.386 18.617 19.000 0.005 0.000 0.826 325 A HN 0.791 nan 8.150 nan 0.000 0.444 326 N N 0.890 119.594 118.700 0.006 0.000 2.807 326 N HA 0.274 5.013 4.740 -0.002 0.000 0.259 326 N C -1.293 174.222 175.510 0.007 0.000 1.149 326 N CA -0.169 52.885 53.050 0.007 0.000 1.042 326 N CB 0.282 38.772 38.487 0.006 0.000 1.367 326 N HN 0.366 nan 8.380 nan 0.000 0.516 327 D N -0.226 120.179 120.400 0.008 0.000 2.599 327 D HA 0.118 4.756 4.640 -0.002 0.000 0.252 327 D C -0.639 175.667 176.300 0.010 0.000 1.232 327 D CA -0.527 53.478 54.000 0.009 0.000 0.819 327 D CB 1.550 42.355 40.800 0.009 0.000 1.401 327 D HN 0.265 nan 8.370 nan 0.000 0.429 328 S N 1.069 116.776 115.700 0.010 0.000 2.549 328 S HA 0.133 4.601 4.470 -0.002 0.000 0.283 328 S C 1.208 175.816 174.600 0.012 0.000 1.320 328 S CA -0.369 57.838 58.200 0.011 0.000 1.058 328 S CB 1.865 65.071 63.200 0.011 0.000 0.882 328 S HN 0.537 nan 8.310 nan 0.000 0.498 329 R N 2.530 123.037 120.500 0.012 0.000 2.103 329 R HA -0.108 4.230 4.340 -0.002 0.000 0.242 329 R C 1.994 178.303 176.300 0.014 0.000 1.142 329 R CA 2.516 58.624 56.100 0.014 0.000 0.960 329 R CB -1.664 28.644 30.300 0.014 0.000 0.858 329 R HN 0.836 nan 8.270 nan 0.000 0.439 330 T N 0.071 114.633 114.554 0.013 0.000 2.929 330 T HA -0.053 4.296 4.350 -0.002 0.000 0.271 330 T C 1.309 176.018 174.700 0.016 0.000 1.085 330 T CA 1.611 63.720 62.100 0.014 0.000 1.125 330 T CB -0.288 68.587 68.868 0.013 0.000 0.874 330 T HN 0.488 nan 8.240 nan 0.000 0.494 331 N N 0.185 118.893 118.700 0.015 0.000 2.395 331 N HA 0.026 4.764 4.740 -0.002 0.000 0.175 331 N C 2.072 177.591 175.510 0.015 0.000 1.029 331 N CA 0.252 53.311 53.050 0.014 0.000 0.897 331 N CB 0.133 38.627 38.487 0.013 0.000 0.991 331 N HN 0.459 nan 8.380 nan 0.000 0.441 332 Q N 0.661 120.470 119.800 0.015 0.000 2.046 332 Q HA -0.048 4.291 4.340 -0.002 0.000 0.200 332 Q C 1.853 177.864 176.000 0.020 0.000 0.975 332 Q CA 0.904 56.717 55.803 0.016 0.000 0.836 332 Q CB 0.117 28.866 28.738 0.017 0.000 0.896 332 Q HN 0.350 nan 8.270 nan 0.000 0.428 333 I N 0.669 121.252 120.570 0.022 0.000 2.454 333 I HA -0.197 3.972 4.170 -0.002 0.000 0.254 333 I C 2.032 178.168 176.117 0.031 0.000 1.156 333 I CA 1.162 62.480 61.300 0.028 0.000 1.433 333 I CB -1.101 36.915 38.000 0.028 0.000 1.082 333 I HN 0.084 nan 8.210 nan 0.000 0.432 334 S N 0.337 116.053 115.700 0.026 0.000 2.357 334 S HA -0.166 4.303 4.470 -0.002 0.000 0.221 334 S C 1.951 176.560 174.600 0.014 0.000 1.031 334 S CA 0.886 59.100 58.200 0.024 0.000 0.982 334 S CB -0.248 62.965 63.200 0.021 0.000 0.853 334 S HN 0.481 nan 8.310 nan 0.000 0.458 335 Q N 1.316 121.123 119.800 0.012 0.000 2.096 335 Q HA -0.140 4.198 4.340 -0.002 0.000 0.204 335 Q C 2.039 178.040 176.000 0.001 0.000 0.982 335 Q CA 1.510 57.317 55.803 0.006 0.000 0.850 335 Q CB -0.434 28.309 28.738 0.007 0.000 0.901 335 Q HN 0.548 nan 8.270 nan 0.000 0.422 336 I N 0.260 120.834 120.570 0.006 0.000 2.113 336 I HA -0.257 3.911 4.170 -0.002 0.000 0.238 336 I C 2.751 178.847 176.117 -0.035 0.000 1.070 336 I CA 1.277 62.577 61.300 0.000 0.000 1.332 336 I CB -0.630 37.383 38.000 0.021 0.000 1.044 336 I HN 0.205 nan 8.210 nan 0.000 0.402 337 S N 0.821 116.515 115.700 -0.009 0.000 2.359 337 S HA -0.258 4.211 4.470 -0.002 0.000 0.223 337 S C 2.258 176.778 174.600 -0.134 0.000 1.039 337 S CA 1.665 59.848 58.200 -0.028 0.000 1.042 337 S CB -0.281 62.966 63.200 0.079 0.000 0.915 337 S HN 0.264 nan 8.310 nan 0.000 0.439 338 R N 0.230 120.695 120.500 -0.059 0.000 2.091 338 R HA -0.106 4.233 4.340 -0.002 0.000 0.238 338 R C 2.008 178.260 176.300 -0.081 0.000 1.136 338 R CA 1.898 57.963 56.100 -0.058 0.000 0.959 338 R CB -0.594 29.697 30.300 -0.015 0.000 0.856 338 R HN 0.478 nan 8.270 nan 0.000 0.437 339 D N 0.449 120.815 120.400 -0.057 0.000 2.097 339 D HA -0.118 4.520 4.640 -0.002 0.000 0.195 339 D C 1.933 178.192 176.300 -0.068 0.000 0.989 339 D CA 0.865 54.863 54.000 -0.004 0.000 0.827 339 D CB -0.154 40.664 40.800 0.031 0.000 0.966 339 D HN 0.103 nan 8.370 nan 0.000 0.456 340 L N 0.446 121.534 121.223 -0.226 0.000 2.043 340 L HA -0.240 4.098 4.340 -0.002 0.000 0.212 340 L C 2.384 178.905 176.870 -0.581 0.000 1.075 340 L CA 1.327 55.912 54.840 -0.426 0.000 0.752 340 L CB -0.362 41.317 42.059 -0.632 0.000 0.891 340 L HN 0.061 nan 8.230 nan 0.000 0.432 341 K N 0.415 120.432 120.400 -0.638 0.000 2.002 341 K HA -0.224 4.095 4.320 -0.002 0.000 0.209 341 K C 2.204 178.681 176.600 -0.205 0.000 1.048 341 K CA 1.450 57.483 56.287 -0.424 0.000 0.930 341 K CB -0.025 32.329 32.500 -0.243 0.000 0.714 341 K HN 0.077 nan 8.250 nan 0.000 0.438 342 K N 0.443 120.777 120.400 -0.110 0.000 2.059 342 K HA -0.256 4.063 4.320 -0.002 0.000 0.212 342 K C 2.232 178.771 176.600 -0.102 0.000 1.050 342 K CA 2.235 58.519 56.287 -0.005 0.000 0.927 342 K CB -0.246 32.338 32.500 0.139 0.000 0.714 342 K HN 0.327 nan 8.250 nan 0.000 0.447 343 M N 0.288 119.728 119.600 -0.266 0.000 2.082 343 M HA -0.260 4.219 4.480 -0.002 0.000 0.258 343 M C 2.147 178.145 176.300 -0.504 0.000 1.071 343 M CA 2.172 57.006 55.300 -0.777 0.000 1.103 343 M CB -0.231 31.936 32.600 -0.721 0.000 1.307 343 M HN 0.216 nan 8.290 nan 0.000 0.409 344 A N 0.387 123.021 122.820 -0.310 0.000 1.948 344 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 344 A C 2.141 179.645 177.584 -0.133 0.000 1.177 344 A CA 1.745 53.671 52.037 -0.184 0.000 0.636 344 A CB -0.705 18.243 19.000 -0.088 0.000 0.815 344 A HN 0.542 nan 8.150 nan 0.000 0.449 345 R N -0.960 119.472 120.500 -0.113 0.000 2.057 345 R HA -0.056 4.283 4.340 -0.002 0.000 0.229 345 R C 2.080 178.347 176.300 -0.055 0.000 1.136 345 R CA 1.602 57.669 56.100 -0.056 0.000 0.952 345 R CB -0.467 29.818 30.300 -0.025 0.000 0.848 345 R HN 0.768 nan 8.270 nan 0.000 0.430 346 E N -0.057 120.102 120.200 -0.067 0.000 2.371 346 E HA -0.062 4.286 4.350 -0.002 0.000 0.194 346 E C 1.216 177.782 176.600 -0.057 0.000 1.012 346 E CA 0.250 56.645 56.400 -0.009 0.000 0.860 346 E CB 0.323 30.095 29.700 0.121 0.000 0.811 346 E HN -0.016 nan 8.360 nan 0.000 0.502 347 L N 0.412 121.520 121.223 -0.192 0.000 2.590 347 L HA 0.146 4.484 4.340 -0.002 0.000 0.227 347 L C -0.296 176.492 176.870 -0.137 0.000 1.099 347 L CA 0.578 55.292 54.840 -0.211 0.000 0.872 347 L CB 0.570 42.360 42.059 -0.448 0.000 1.088 347 L HN -0.003 nan 8.230 nan 0.000 0.479 348 D N 0.111 120.444 120.400 -0.113 0.000 2.718 348 D HA -0.137 4.502 4.640 -0.002 0.000 0.242 348 D C -0.631 175.632 176.300 -0.062 0.000 1.123 348 D CA 1.083 55.044 54.000 -0.065 0.000 0.690 348 D CB -0.676 40.102 40.800 -0.037 0.000 1.059 348 D HN 0.131 nan 8.370 nan 0.000 0.429 349 V N -3.122 116.743 119.914 -0.081 0.000 2.971 349 V HA 0.717 4.836 4.120 -0.002 0.000 0.309 349 V C 0.523 176.594 176.094 -0.040 0.000 1.130 349 V CA -1.158 61.106 62.300 -0.060 0.000 0.964 349 V CB 2.269 34.039 31.823 -0.089 0.000 1.029 349 V HN -0.059 nan 8.190 nan 0.000 0.427 350 V N 3.338 123.249 119.914 -0.005 0.000 2.485 350 V HA 0.221 4.339 4.120 -0.002 0.000 0.287 350 V C 0.325 176.413 176.094 -0.010 0.000 1.022 350 V CA 0.030 62.335 62.300 0.008 0.000 1.067 350 V CB 0.861 32.710 31.823 0.043 0.000 0.967 350 V HN 0.705 nan 8.190 nan 0.000 0.479 351 V N 7.396 127.318 119.914 0.014 0.000 2.328 351 V HA 0.437 4.555 4.120 -0.002 0.000 0.278 351 V C 0.018 176.149 176.094 0.062 0.000 1.021 351 V CA -0.275 62.063 62.300 0.063 0.000 0.838 351 V CB 1.226 33.116 31.823 0.112 0.000 0.999 351 V HN 0.663 nan 8.190 nan 0.000 0.447 352 I N 4.412 124.969 120.570 -0.022 0.000 2.339 352 I HA 0.710 4.878 4.170 -0.002 0.000 0.290 352 I C 0.309 176.415 176.117 -0.019 0.000 0.994 352 I CA -0.399 60.832 61.300 -0.115 0.000 1.191 352 I CB 1.683 39.583 38.000 -0.166 0.000 1.343 352 I HN 0.636 nan 8.210 nan 0.000 0.458 353 A N 7.363 130.151 122.820 -0.053 0.000 2.311 353 A HA 0.682 5.000 4.320 -0.002 0.000 0.306 353 A C -0.767 176.806 177.584 -0.019 0.000 1.189 353 A CA -0.538 51.518 52.037 0.032 0.000 0.791 353 A CB 0.737 19.840 19.000 0.172 0.000 1.172 353 A HN 0.533 nan 8.150 nan 0.000 0.481 354 L N 1.744 122.990 121.223 0.039 0.000 2.456 354 L HA 0.505 4.843 4.340 -0.002 0.000 0.272 354 L C 0.982 177.858 176.870 0.010 0.000 1.189 354 L CA 1.030 55.898 54.840 0.046 0.000 0.846 354 L CB 1.197 43.328 42.059 0.120 0.000 1.111 354 L HN 0.765 nan 8.230 nan 0.000 0.475 355 S N 1.419 117.103 115.700 -0.027 0.000 2.732 355 S HA 0.758 5.226 4.470 -0.002 0.000 0.293 355 S C -1.349 173.180 174.600 -0.119 0.000 1.159 355 S CA -0.733 57.412 58.200 -0.092 0.000 0.847 355 S CB 1.569 64.744 63.200 -0.042 0.000 1.169 355 S HN 0.625 nan 8.310 nan 0.000 0.501 356 Q N 1.283 120.984 119.800 -0.165 0.000 2.387 356 Q HA 0.720 5.058 4.340 -0.002 0.000 0.273 356 Q C -1.359 174.604 176.000 -0.062 0.000 1.089 356 Q CA -0.994 54.731 55.803 -0.130 0.000 0.824 356 Q CB 1.551 30.157 28.738 -0.220 0.000 1.367 356 Q HN 0.592 nan 8.270 nan 0.000 0.443 357 L N 1.156 122.353 121.223 -0.043 0.000 2.331 357 L HA 0.414 4.753 4.340 -0.002 0.000 0.275 357 L C 0.363 177.205 176.870 -0.046 0.000 1.022 357 L CA -1.057 53.751 54.840 -0.054 0.000 0.812 357 L CB 1.956 43.953 42.059 -0.102 0.000 1.257 357 L HN 0.800 nan 8.230 nan 0.000 0.435 358 S N 1.137 116.807 115.700 -0.050 0.000 2.573 358 S HA -0.089 4.380 4.470 -0.002 0.000 0.297 358 S C 1.281 175.868 174.600 -0.022 0.000 1.280 358 S CA 0.025 58.204 58.200 -0.034 0.000 1.061 358 S CB 0.273 63.450 63.200 -0.038 0.000 0.812 358 S HN 0.696 nan 8.310 nan 0.000 0.500 359 R N 2.899 123.397 120.500 -0.003 0.000 2.341 359 R HA -0.071 4.267 4.340 -0.002 0.000 0.213 359 R C 1.957 178.263 176.300 0.011 0.000 1.082 359 R CA 1.386 57.496 56.100 0.017 0.000 1.017 359 R CB -0.171 30.144 30.300 0.025 0.000 0.860 359 R HN 0.830 nan 8.270 nan 0.000 0.473 360 Q N -0.076 119.718 119.800 -0.011 0.000 2.472 360 Q HA -0.032 4.306 4.340 -0.002 0.000 0.208 360 Q C 1.392 177.370 176.000 -0.037 0.000 0.958 360 Q CA 0.409 56.200 55.803 -0.020 0.000 0.932 360 Q CB 0.415 29.137 28.738 -0.028 0.000 1.007 360 Q HN 0.254 nan 8.270 nan 0.000 0.508 361 V N 0.797 120.686 119.914 -0.043 0.000 2.548 361 V HA -0.193 3.925 4.120 -0.002 0.000 0.249 361 V C 1.388 177.438 176.094 -0.073 0.000 1.055 361 V CA 1.705 63.960 62.300 -0.075 0.000 1.065 361 V CB -0.233 31.540 31.823 -0.083 0.000 0.681 361 V HN 0.373 nan 8.190 nan 0.000 0.462 362 E N -0.239 119.957 120.200 -0.007 0.000 2.502 362 E HA -0.100 4.249 4.350 -0.002 0.000 0.194 362 E C 1.356 177.955 176.600 -0.001 0.000 1.062 362 E CA 0.013 56.426 56.400 0.022 0.000 0.867 362 E CB 0.114 29.906 29.700 0.154 0.000 0.888 362 E HN 0.391 nan 8.360 nan 0.000 0.510 363 Q N 1.304 121.092 119.800 -0.020 0.000 2.225 363 Q HA 0.153 4.492 4.340 -0.002 0.000 0.259 363 Q C -0.687 175.289 176.000 -0.040 0.000 0.872 363 Q CA -0.041 55.750 55.803 -0.020 0.000 1.042 363 Q CB 0.067 28.799 28.738 -0.011 0.000 1.142 363 Q HN 0.008 nan 8.270 nan 0.000 0.463 364 R N -1.209 119.252 120.500 -0.064 0.000 2.905 364 R HA 0.376 4.714 4.340 -0.002 0.000 0.260 364 R C 0.379 176.629 176.300 -0.082 0.000 1.086 364 R CA -0.639 55.416 56.100 -0.074 0.000 0.978 364 R CB 0.861 31.104 30.300 -0.095 0.000 1.215 364 R HN 0.134 nan 8.270 nan 0.000 0.480 365 Q N 0.132 119.887 119.800 -0.074 0.000 2.123 365 Q HA -0.042 4.297 4.340 -0.002 0.000 0.196 365 Q C -0.270 175.676 176.000 -0.091 0.000 0.958 365 Q CA 0.993 56.757 55.803 -0.066 0.000 0.841 365 Q CB 0.196 28.905 28.738 -0.048 0.000 0.915 365 Q HN 0.340 nan 8.270 nan 0.000 0.455 366 D N 0.651 120.982 120.400 -0.115 0.000 2.396 366 D HA 0.039 4.678 4.640 -0.002 0.000 0.225 366 D C -0.011 176.152 176.300 -0.228 0.000 1.121 366 D CA -0.170 53.736 54.000 -0.157 0.000 0.853 366 D CB 0.695 41.407 40.800 -0.147 0.000 1.043 366 D HN -0.125 nan 8.370 nan 0.000 0.500 367 K N 2.829 123.056 120.400 -0.288 0.000 2.569 367 K HA 0.012 4.330 4.320 -0.002 0.000 0.193 367 K C 0.550 176.917 176.600 -0.388 0.000 1.026 367 K CA -0.097 55.959 56.287 -0.385 0.000 1.093 367 K CB -0.164 31.890 32.500 -0.743 0.000 0.849 367 K HN 0.250 nan 8.250 nan 0.000 0.509 368 R N 2.520 122.717 120.500 -0.505 0.000 2.248 368 R HA 0.116 4.455 4.340 -0.002 0.000 0.328 368 R C -2.358 173.728 176.300 -0.356 0.000 1.067 368 R CA -1.625 54.121 56.100 -0.590 0.000 0.924 368 R CB 0.368 30.342 30.300 -0.543 0.000 1.013 368 R HN -0.069 nan 8.270 nan 0.000 0.454 369 P HA 0.023 nan 4.420 nan 0.000 0.268 369 P C -0.624 176.370 177.300 -0.510 0.000 1.205 369 P CA 0.181 62.982 63.100 -0.500 0.000 0.771 369 P CB 0.848 32.119 31.700 -0.716 0.000 0.858 370 M N 0.693 119.998 119.600 -0.492 0.000 2.788 370 M HA 0.425 4.904 4.480 -0.002 0.000 0.291 370 M C 0.147 176.346 176.300 -0.167 0.000 1.213 370 M CA -0.758 54.417 55.300 -0.207 0.000 0.768 370 M CB 0.540 33.083 32.600 -0.095 0.000 1.766 370 M HN -0.099 nan 8.290 nan 0.000 0.460 371 L N 0.927 122.228 121.223 0.130 0.000 2.093 371 L HA -0.090 4.248 4.340 -0.002 0.000 0.208 371 L C 2.836 179.750 176.870 0.073 0.000 1.085 371 L CA 2.205 57.174 54.840 0.214 0.000 0.755 371 L CB -0.794 41.361 42.059 0.160 0.000 0.904 371 L HN 1.015 nan 8.230 nan 0.000 0.435 372 S N -1.544 114.159 115.700 0.006 0.000 2.469 372 S HA -0.166 4.303 4.470 -0.002 0.000 0.238 372 S C 1.470 176.044 174.600 -0.043 0.000 0.998 372 S CA 1.078 59.269 58.200 -0.014 0.000 0.957 372 S CB -0.507 62.679 63.200 -0.023 0.000 0.764 372 S HN 0.404 nan 8.310 nan 0.000 0.514 373 D N 1.409 121.750 120.400 -0.098 0.000 2.348 373 D HA 0.111 4.749 4.640 -0.002 0.000 0.216 373 D C 0.341 176.593 176.300 -0.081 0.000 0.970 373 D CA 0.282 54.203 54.000 -0.132 0.000 0.889 373 D CB -0.243 40.401 40.800 -0.260 0.000 0.912 373 D HN 0.442 nan 8.370 nan 0.000 0.524 374 L N 2.040 123.250 121.223 -0.021 0.000 2.505 374 L HA 0.065 4.404 4.340 -0.002 0.000 0.279 374 L C 1.772 178.645 176.870 0.006 0.000 1.211 374 L CA -0.203 54.650 54.840 0.021 0.000 1.059 374 L CB 0.215 42.319 42.059 0.075 0.000 1.340 374 L HN -0.088 nan 8.230 nan 0.000 0.447 375 R N 2.037 122.532 120.500 -0.009 0.000 2.309 375 R HA -0.221 4.117 4.340 -0.002 0.000 0.159 375 R C 1.771 178.072 176.300 0.002 0.000 0.734 375 R CA 2.190 58.285 56.100 -0.008 0.000 1.244 375 R CB 0.034 30.327 30.300 -0.013 0.000 0.574 375 R HN 0.690 nan 8.270 nan 0.000 0.582 376 E N 1.039 121.240 120.200 0.002 0.000 2.068 376 E HA -0.179 4.169 4.350 -0.002 0.000 0.207 376 E C 0.788 177.396 176.600 0.014 0.000 1.032 376 E CA 1.512 57.917 56.400 0.008 0.000 0.839 376 E CB -1.022 28.682 29.700 0.007 0.000 0.758 376 E HN 0.486 nan 8.360 nan 0.000 0.457 377 S N 0.276 115.987 115.700 0.018 0.000 2.737 377 S HA 0.191 4.660 4.470 -0.002 0.000 0.315 377 S C 1.036 175.655 174.600 0.032 0.000 1.236 377 S CA -0.240 57.978 58.200 0.029 0.000 1.093 377 S CB 0.870 64.093 63.200 0.038 0.000 0.832 377 S HN 0.459 nan 8.310 nan 0.000 0.507 378 G N 2.170 110.989 108.800 0.032 0.000 2.808 378 G HA2 0.007 3.966 3.960 -0.002 0.000 0.210 378 G HA3 0.007 3.966 3.960 -0.002 0.000 0.210 378 G C 0.979 175.902 174.900 0.039 0.000 1.177 378 G CA -0.184 44.935 45.100 0.031 0.000 0.853 378 G HN 0.627 nan 8.290 nan 0.000 0.625 379 Q N 0.388 120.212 119.800 0.039 0.000 2.518 379 Q HA 0.181 4.520 4.340 -0.002 0.000 0.217 379 Q C 1.744 177.784 176.000 0.066 0.000 0.974 379 Q CA 0.028 55.858 55.803 0.045 0.000 0.971 379 Q CB -0.271 28.488 28.738 0.036 0.000 0.988 379 Q HN 0.355 nan 8.270 nan 0.000 0.536 380 L N 0.047 121.314 121.223 0.072 0.000 2.051 380 L HA -0.055 4.283 4.340 -0.002 0.000 0.202 380 L C 1.812 178.741 176.870 0.097 0.000 1.097 380 L CA 2.287 57.188 54.840 0.103 0.000 0.762 380 L CB -1.138 40.971 42.059 0.083 0.000 0.913 380 L HN 0.545 nan 8.230 nan 0.000 0.447 381 E N -0.724 119.514 120.200 0.065 0.000 2.284 381 E HA -0.309 4.040 4.350 -0.002 0.000 0.200 381 E C 1.833 178.462 176.600 0.048 0.000 1.008 381 E CA 1.635 58.062 56.400 0.045 0.000 0.829 381 E CB -0.324 29.406 29.700 0.050 0.000 0.744 381 E HN 0.604 nan 8.360 nan 0.000 0.491 382 Q N 0.131 119.968 119.800 0.061 0.000 2.137 382 Q HA -0.077 4.261 4.340 -0.002 0.000 0.198 382 Q C 1.296 177.344 176.000 0.079 0.000 0.960 382 Q CA 1.324 57.162 55.803 0.058 0.000 0.847 382 Q CB 0.312 29.079 28.738 0.049 0.000 0.915 382 Q HN 0.327 nan 8.270 nan 0.000 0.448 383 D N -0.114 120.356 120.400 0.118 0.000 2.350 383 D HA 0.103 4.742 4.640 -0.002 0.000 0.213 383 D C -0.183 176.304 176.300 0.311 0.000 1.031 383 D CA 0.149 54.249 54.000 0.167 0.000 0.861 383 D CB 0.295 41.173 40.800 0.131 0.000 0.926 383 D HN 0.126 nan 8.370 nan 0.000 0.520 384 A N 0.751 123.695 122.820 0.207 0.000 2.354 384 A HA 0.224 4.543 4.320 -0.002 0.000 0.269 384 A C 0.497 178.077 177.584 -0.007 0.000 1.109 384 A CA -0.281 51.775 52.037 0.031 0.000 0.800 384 A CB 0.774 19.666 19.000 -0.180 0.000 1.045 384 A HN -0.197 nan 8.150 nan 0.000 0.489 385 D N 0.732 121.099 120.400 -0.055 0.000 2.338 385 D HA 0.136 4.774 4.640 -0.002 0.000 0.224 385 D C 0.205 176.442 176.300 -0.104 0.000 0.967 385 D CA 1.256 55.241 54.000 -0.025 0.000 0.896 385 D CB 0.147 40.959 40.800 0.020 0.000 1.028 385 D HN 0.507 nan 8.370 nan 0.000 0.493 386 I N 1.717 122.157 120.570 -0.217 0.000 2.782 386 I HA 0.252 4.420 4.170 -0.002 0.000 0.279 386 I C -0.568 175.361 176.117 -0.314 0.000 1.247 386 I CA -0.439 60.695 61.300 -0.276 0.000 1.062 386 I CB 1.164 38.983 38.000 -0.302 0.000 1.421 386 I HN -0.232 nan 8.210 nan 0.000 0.558 387 I N 4.940 125.317 120.570 -0.321 0.000 2.581 387 I HA 0.004 4.172 4.170 -0.002 0.000 0.285 387 I C 0.550 176.336 176.117 -0.552 0.000 1.129 387 I CA 0.557 61.584 61.300 -0.454 0.000 1.397 387 I CB 0.217 37.941 38.000 -0.460 0.000 1.399 387 I HN 0.607 nan 8.210 nan 0.000 0.537 388 E N 7.059 126.939 120.200 -0.532 0.000 2.220 388 E HA 0.435 4.784 4.350 -0.002 0.000 0.256 388 E C -1.316 175.042 176.600 -0.404 0.000 0.881 388 E CA -0.744 55.403 56.400 -0.423 0.000 0.766 388 E CB 1.065 30.660 29.700 -0.174 0.000 1.187 388 E HN 0.193 nan 8.360 nan 0.000 0.419 389 F N 2.026 121.919 119.950 -0.094 0.000 2.371 389 F HA 0.360 4.886 4.527 -0.002 0.000 0.329 389 F C 0.106 175.818 175.800 -0.146 0.000 1.107 389 F CA -0.938 57.002 58.000 -0.100 0.000 1.137 389 F CB 0.481 39.440 39.000 -0.069 0.000 1.214 389 F HN 0.384 nan 8.300 nan 0.000 0.536 390 L N 2.252 123.503 121.223 0.045 0.000 2.331 390 L HA 0.448 4.786 4.340 -0.002 0.000 0.275 390 L C -1.281 175.630 176.870 0.069 0.000 1.022 390 L CA -0.903 53.878 54.840 -0.100 0.000 0.812 390 L CB 1.382 43.280 42.059 -0.267 0.000 1.257 390 L HN 0.546 nan 8.230 nan 0.000 0.435 391 Y N 2.479 122.720 120.300 -0.098 0.000 2.307 391 Y HA 0.491 5.039 4.550 -0.002 0.000 0.323 391 Y C -0.736 175.152 175.900 -0.020 0.000 1.100 391 Y CA -0.804 57.282 58.100 -0.024 0.000 1.140 391 Y CB 1.081 39.545 38.460 0.007 0.000 1.159 391 Y HN 0.521 nan 8.280 nan 0.000 0.436 392 R N 4.116 124.302 120.500 -0.522 0.000 2.207 392 R HA 0.140 4.478 4.340 -0.002 0.000 0.334 392 R C 0.147 176.039 176.300 -0.679 0.000 1.013 392 R CA -0.310 55.513 56.100 -0.461 0.000 0.858 392 R CB 0.988 31.101 30.300 -0.311 0.000 1.094 392 R HN 0.816 nan 8.270 nan 0.000 0.457 393 D N 1.668 121.785 120.400 -0.471 0.000 2.183 393 D HA -0.142 4.496 4.640 -0.002 0.000 0.203 393 D C 0.812 177.093 176.300 -0.032 0.000 0.969 393 D CA 1.112 54.986 54.000 -0.211 0.000 0.842 393 D CB 0.372 41.230 40.800 0.097 0.000 0.957 393 D HN 0.569 nan 8.370 nan 0.000 0.484 394 D N -1.043 119.331 120.400 -0.044 0.000 2.338 394 D HA -0.157 4.482 4.640 -0.002 0.000 0.239 394 D C 1.280 177.569 176.300 -0.019 0.000 1.095 394 D CA 0.056 54.049 54.000 -0.011 0.000 0.888 394 D CB -0.606 40.193 40.800 -0.002 0.000 0.899 394 D HN 0.395 nan 8.370 nan 0.000 0.525 395 Y N 0.077 120.243 120.300 -0.224 0.000 2.396 395 Y HA 0.056 4.605 4.550 -0.002 0.000 0.292 395 Y C 1.132 176.809 175.900 -0.371 0.000 1.128 395 Y CA 0.706 58.591 58.100 -0.358 0.000 1.194 395 Y CB 0.069 38.181 38.460 -0.580 0.000 1.124 395 Y HN -0.180 nan 8.280 nan 0.000 0.543 396 Y N -0.575 119.687 120.300 -0.062 0.000 2.510 396 Y HA 0.164 4.713 4.550 -0.002 0.000 0.273 396 Y C 0.116 175.974 175.900 -0.070 0.000 1.119 396 Y CA 0.363 58.410 58.100 -0.088 0.000 1.286 396 Y CB 0.389 38.883 38.460 0.056 0.000 1.061 396 Y HN -0.094 nan 8.280 nan 0.000 0.542 397 D N -0.311 120.134 120.400 0.074 0.000 2.593 397 D HA 0.187 4.826 4.640 -0.002 0.000 0.251 397 D C 0.344 176.641 176.300 -0.004 0.000 1.140 397 D CA -0.233 53.793 54.000 0.042 0.000 0.855 397 D CB 1.416 42.261 40.800 0.076 0.000 1.267 397 D HN -0.159 nan 8.370 nan 0.000 0.532 398 K N 1.738 122.125 120.400 -0.022 0.000 2.288 398 K HA -0.013 4.305 4.320 -0.002 0.000 0.201 398 K C 0.019 176.612 176.600 -0.012 0.000 1.048 398 K CA 0.696 56.965 56.287 -0.030 0.000 0.956 398 K CB 0.374 32.852 32.500 -0.037 0.000 0.746 398 K HN 0.496 nan 8.250 nan 0.000 0.461 399 E N 1.480 121.680 120.200 -0.000 0.000 3.406 399 E HA 0.080 4.428 4.350 -0.002 0.000 0.210 399 E C -0.900 175.710 176.600 0.016 0.000 1.167 399 E CA -0.317 56.086 56.400 0.005 0.000 1.132 399 E CB 0.874 30.576 29.700 0.004 0.000 1.309 399 E HN 0.042 nan 8.360 nan 0.000 0.424 400 S N 0.036 115.747 115.700 0.019 0.000 2.554 400 S HA 0.218 4.687 4.470 -0.002 0.000 0.278 400 S C 0.822 175.439 174.600 0.028 0.000 1.242 400 S CA -0.819 57.400 58.200 0.032 0.000 1.051 400 S CB 1.618 64.842 63.200 0.040 0.000 0.986 400 S HN 0.322 nan 8.310 nan 0.000 0.502 401 E N 1.368 121.588 120.200 0.033 0.000 2.478 401 E HA 0.004 4.352 4.350 -0.002 0.000 0.198 401 E C -0.139 176.480 176.600 0.031 0.000 1.046 401 E CA 0.439 56.856 56.400 0.029 0.000 0.870 401 E CB 0.085 29.802 29.700 0.029 0.000 0.818 401 E HN 0.554 nan 8.360 nan 0.000 0.527 402 S N 1.536 117.259 115.700 0.038 0.000 2.514 402 S HA 0.115 4.583 4.470 -0.002 0.000 0.179 402 S C -0.190 174.428 174.600 0.030 0.000 1.409 402 S CA -0.472 57.752 58.200 0.039 0.000 1.138 402 S CB 0.308 63.541 63.200 0.056 0.000 1.217 402 S HN 0.111 nan 8.310 nan 0.000 0.493 403 K N 2.544 122.956 120.400 0.020 0.000 2.436 403 K HA 0.050 4.368 4.320 -0.002 0.000 0.282 403 K C -0.040 176.567 176.600 0.012 0.000 1.044 403 K CA 0.348 56.641 56.287 0.011 0.000 1.028 403 K CB -0.262 32.239 32.500 0.002 0.000 0.919 403 K HN 0.590 nan 8.250 nan 0.000 0.474 404 N N 3.088 121.798 118.700 0.017 0.000 2.756 404 N HA -0.172 4.566 4.740 -0.002 0.000 0.248 404 N C -1.206 174.338 175.510 0.058 0.000 1.062 404 N CA 0.099 53.169 53.050 0.033 0.000 0.696 404 N CB -0.445 38.029 38.487 -0.022 0.000 0.946 404 N HN 0.399 nan 8.380 nan 0.000 0.548 405 I N 1.565 122.167 120.570 0.053 0.000 2.439 405 I HA 0.265 4.433 4.170 -0.002 0.000 0.283 405 I C 0.383 176.522 176.117 0.037 0.000 1.023 405 I CA -0.564 60.771 61.300 0.059 0.000 1.100 405 I CB 1.592 39.624 38.000 0.053 0.000 1.238 405 I HN -0.199 nan 8.210 nan 0.000 0.445 406 V N 6.763 126.707 119.914 0.050 0.000 2.498 406 V HA 0.229 4.348 4.120 -0.002 0.000 0.279 406 V C 0.540 176.643 176.094 0.016 0.000 1.048 406 V CA -0.604 61.694 62.300 -0.004 0.000 0.967 406 V CB 1.328 33.161 31.823 0.017 0.000 0.988 406 V HN 0.792 nan 8.190 nan 0.000 0.473 407 E N 4.381 124.598 120.200 0.028 0.000 2.102 407 E HA 0.486 4.835 4.350 -0.002 0.000 0.263 407 E C -1.154 175.428 176.600 -0.030 0.000 0.894 407 E CA -0.752 55.666 56.400 0.030 0.000 0.746 407 E CB 1.643 31.403 29.700 0.101 0.000 1.129 407 E HN 0.350 nan 8.360 nan 0.000 0.416 408 V N 5.597 125.434 119.914 -0.128 0.000 2.479 408 V HA 0.075 4.194 4.120 -0.002 0.000 0.281 408 V C 0.292 176.341 176.094 -0.075 0.000 1.031 408 V CA 0.116 62.300 62.300 -0.193 0.000 1.038 408 V CB -0.108 31.557 31.823 -0.263 0.000 0.981 408 V HN 0.712 nan 8.190 nan 0.000 0.478 409 I N 6.465 127.009 120.570 -0.042 0.000 2.337 409 I HA 0.319 4.487 4.170 -0.002 0.000 0.285 409 I C -0.349 175.738 176.117 -0.050 0.000 1.041 409 I CA -0.540 60.762 61.300 0.004 0.000 1.199 409 I CB 1.172 39.225 38.000 0.088 0.000 1.370 409 I HN 0.414 nan 8.210 nan 0.000 0.470 410 I N 5.546 126.087 120.570 -0.049 0.000 2.389 410 I HA 0.068 4.236 4.170 -0.002 0.000 0.295 410 I C 1.371 177.453 176.117 -0.058 0.000 1.117 410 I CA 0.645 61.897 61.300 -0.081 0.000 1.317 410 I CB 1.063 39.050 38.000 -0.023 0.000 1.431 410 I HN 0.648 nan 8.210 nan 0.000 0.521 411 A N 6.070 128.812 122.820 -0.130 0.000 2.147 411 A HA 0.134 4.453 4.320 -0.002 0.000 0.211 411 A C 1.044 178.608 177.584 -0.033 0.000 1.160 411 A CA 0.433 52.448 52.037 -0.038 0.000 0.781 411 A CB 0.070 19.098 19.000 0.046 0.000 0.842 411 A HN 0.566 nan 8.150 nan 0.000 0.475 412 K N 0.066 120.418 120.400 -0.079 0.000 2.581 412 K HA 0.359 4.678 4.320 -0.002 0.000 0.249 412 K C -2.093 174.513 176.600 0.010 0.000 0.966 412 K CA -0.599 55.673 56.287 -0.025 0.000 0.811 412 K CB 1.048 33.518 32.500 -0.050 0.000 1.223 412 K HN 0.222 nan 8.250 nan 0.000 0.438 413 H N 4.114 123.172 119.070 -0.020 0.000 2.823 413 H HA 0.286 4.841 4.556 -0.002 0.000 0.332 413 H C 0.020 175.353 175.328 0.008 0.000 0.980 413 H CA -0.521 55.526 56.048 -0.000 0.000 1.286 413 H CB 1.537 31.309 29.762 0.017 0.000 1.541 413 H HN 0.751 nan 8.280 nan 0.000 0.521 414 R N 2.096 122.789 120.500 0.321 0.000 2.075 414 R HA -0.063 4.276 4.340 -0.002 0.000 0.226 414 R C -0.024 176.332 176.300 0.095 0.000 1.114 414 R CA 1.813 58.006 56.100 0.155 0.000 0.972 414 R CB 0.298 30.668 30.300 0.115 0.000 0.869 414 R HN 0.659 nan 8.270 nan 0.000 0.437 415 D N -1.462 119.011 120.400 0.122 0.000 2.525 415 D HA 0.231 4.869 4.640 -0.002 0.000 0.229 415 D C 0.225 176.336 176.300 -0.316 0.000 1.202 415 D CA -0.291 53.687 54.000 -0.037 0.000 0.828 415 D CB 1.033 41.857 40.800 0.040 0.000 1.008 415 D HN 0.218 nan 8.370 nan 0.000 0.493 416 G N -0.053 108.347 108.800 -0.667 0.000 2.619 416 G HA2 0.545 4.504 3.960 -0.002 0.000 0.305 416 G HA3 0.545 4.504 3.960 -0.002 0.000 0.305 416 G C -3.146 171.490 174.900 -0.440 0.000 1.330 416 G CA -1.196 43.362 45.100 -0.903 0.000 0.789 416 G HN -0.013 nan 8.290 nan 0.000 0.487 417 P HA 0.574 nan 4.420 nan 0.000 0.283 417 P C 0.263 177.623 177.300 0.101 0.000 1.278 417 P CA -0.518 62.574 63.100 -0.014 0.000 0.834 417 P CB 1.880 33.583 31.700 0.005 0.000 1.150 418 V N -3.214 116.746 119.914 0.076 0.000 3.602 418 V HA 0.988 5.106 4.120 -0.002 0.000 0.285 418 V C 0.388 176.516 176.094 0.057 0.000 1.187 418 V CA -0.115 62.231 62.300 0.077 0.000 0.940 418 V CB -0.020 31.834 31.823 0.052 0.000 1.250 418 V HN 1.046 nan 8.190 nan 0.000 0.455 419 G N -1.020 107.803 108.800 0.039 0.000 2.381 419 G HA2 0.287 4.245 3.960 -0.002 0.000 0.672 419 G HA3 0.287 4.245 3.960 -0.002 0.000 0.672 419 G C -0.675 174.239 174.900 0.023 0.000 1.324 419 G CA -0.308 44.810 45.100 0.030 0.000 0.975 419 G HN 1.166 nan 8.290 nan 0.000 0.593 420 T N -0.047 114.518 114.554 0.018 0.000 2.824 420 T HA 0.650 4.998 4.350 -0.002 0.000 0.280 420 T C -0.071 174.637 174.700 0.014 0.000 0.995 420 T CA -0.481 61.627 62.100 0.013 0.000 1.009 420 T CB 1.861 70.736 68.868 0.012 0.000 0.955 420 T HN 0.980 nan 8.240 nan 0.000 0.452 421 V N 2.807 122.723 119.914 0.003 0.000 2.487 421 V HA 0.468 4.586 4.120 -0.002 0.000 0.298 421 V C -0.024 176.065 176.094 -0.007 0.000 1.028 421 V CA -0.804 61.498 62.300 0.004 0.000 0.860 421 V CB 2.014 33.839 31.823 0.003 0.000 0.991 421 V HN 0.974 nan 8.190 nan 0.000 0.427 422 S N 5.872 121.580 115.700 0.014 0.000 2.508 422 S HA 0.814 5.283 4.470 -0.002 0.000 0.284 422 S C -0.529 174.092 174.600 0.035 0.000 1.192 422 S CA -0.498 57.717 58.200 0.026 0.000 1.070 422 S CB 0.939 64.164 63.200 0.042 0.000 1.004 422 S HN 0.506 nan 8.310 nan 0.000 0.493 423 L N 1.571 122.826 121.223 0.053 0.000 2.409 423 L HA 0.694 5.033 4.340 -0.002 0.000 0.262 423 L C -0.257 176.705 176.870 0.155 0.000 0.992 423 L CA -1.126 53.783 54.840 0.115 0.000 0.817 423 L CB 1.861 43.986 42.059 0.109 0.000 1.350 423 L HN 0.685 nan 8.230 nan 0.000 0.411 424 A N 1.899 124.812 122.820 0.155 0.000 2.302 424 A HA 0.477 4.796 4.320 -0.002 0.000 0.295 424 A C -1.002 176.627 177.584 0.075 0.000 1.235 424 A CA -0.057 52.042 52.037 0.103 0.000 0.876 424 A CB -0.032 19.011 19.000 0.071 0.000 1.133 424 A HN 0.468 nan 8.150 nan 0.000 0.533 425 F N 5.169 125.012 119.950 -0.178 0.000 2.405 425 F HA 0.480 5.005 4.527 -0.002 0.000 0.355 425 F C -0.251 175.368 175.800 -0.302 0.000 1.121 425 F CA -1.568 56.178 58.000 -0.422 0.000 1.112 425 F CB 0.848 39.589 39.000 -0.433 0.000 1.126 425 F HN 0.407 nan 8.300 nan 0.000 0.481 426 I N 7.904 127.947 120.570 -0.878 0.000 2.276 426 I HA 0.139 4.307 4.170 -0.002 0.000 0.290 426 I C 1.099 176.522 176.117 -1.156 0.000 1.109 426 I CA -0.228 60.605 61.300 -0.778 0.000 1.229 426 I CB 0.645 38.385 38.000 -0.433 0.000 1.452 426 I HN 0.703 nan 8.210 nan 0.000 0.497 427 K N 3.406 123.131 120.400 -1.126 0.000 2.173 427 K HA -0.209 4.110 4.320 -0.002 0.000 0.207 427 K C 1.277 177.571 176.600 -0.510 0.000 1.046 427 K CA 1.636 57.427 56.287 -0.827 0.000 0.929 427 K CB 0.199 32.503 32.500 -0.327 0.000 0.720 427 K HN 0.575 nan 8.250 nan 0.000 0.453 428 E N -0.654 119.201 120.200 -0.574 0.000 2.216 428 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 428 E C 1.066 177.480 176.600 -0.311 0.000 0.988 428 E CA 0.861 56.969 56.400 -0.487 0.000 0.834 428 E CB 0.161 29.454 29.700 -0.679 0.000 0.772 428 E HN 0.524 nan 8.360 nan 0.000 0.479 429 Y N -0.943 119.241 120.300 -0.194 0.000 2.453 429 Y HA 0.302 4.850 4.550 -0.002 0.000 0.247 429 Y C 1.356 177.197 175.900 -0.100 0.000 1.124 429 Y CA -0.297 57.729 58.100 -0.124 0.000 1.243 429 Y CB 1.278 39.676 38.460 -0.103 0.000 1.213 429 Y HN 0.026 nan 8.280 nan 0.000 0.523 430 G N 2.097 110.842 108.800 -0.092 0.000 2.249 430 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.273 430 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.273 430 G C -0.384 174.595 174.900 0.133 0.000 1.036 430 G CA 0.324 45.441 45.100 0.028 0.000 0.824 430 G HN 0.371 nan 8.290 nan 0.000 0.504 431 N N -0.700 117.982 118.700 -0.029 0.000 2.430 431 N HA 0.759 5.498 4.740 -0.002 0.000 0.298 431 N C -0.755 174.778 175.510 0.039 0.000 1.130 431 N CA -0.664 52.469 53.050 0.138 0.000 0.894 431 N CB 0.799 39.373 38.487 0.145 0.000 1.209 431 N HN 0.008 nan 8.380 nan 0.000 0.503 432 F N 0.704 120.837 119.950 0.306 0.000 2.507 432 F HA 0.448 4.974 4.527 -0.002 0.000 0.325 432 F C 0.071 176.071 175.800 0.334 0.000 1.116 432 F CA -0.783 57.444 58.000 0.378 0.000 0.930 432 F CB 1.729 41.056 39.000 0.545 0.000 1.146 432 F HN -0.002 nan 8.300 nan 0.000 0.447 433 V N 3.042 123.181 119.914 0.375 0.000 2.667 433 V HA 0.382 4.501 4.120 -0.002 0.000 0.308 433 V C -0.176 176.082 176.094 0.273 0.000 1.048 433 V CA -1.213 61.251 62.300 0.272 0.000 0.928 433 V CB 1.762 33.678 31.823 0.154 0.000 1.004 433 V HN 0.656 nan 8.190 nan 0.000 0.444 434 N N 2.618 121.459 118.700 0.236 0.000 2.483 434 N HA 0.630 5.368 4.740 -0.002 0.000 0.269 434 N C -0.640 174.947 175.510 0.130 0.000 1.209 434 N CA -0.268 52.903 53.050 0.201 0.000 0.969 434 N CB 1.762 40.352 38.487 0.173 0.000 1.173 434 N HN 0.458 nan 8.380 nan 0.000 0.475 435 L N -0.585 120.702 121.223 0.107 0.000 2.161 435 L HA 0.407 4.746 4.340 -0.002 0.000 0.248 435 L C 0.740 177.646 176.870 0.060 0.000 1.088 435 L CA -0.829 54.056 54.840 0.076 0.000 0.987 435 L CB 0.856 42.956 42.059 0.069 0.000 1.563 435 L HN 0.512 nan 8.230 nan 0.000 0.472 436 E N 0.000 120.229 120.200 0.048 0.000 2.725 436 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 436 E CA 0.000 56.423 56.400 0.038 0.000 0.976 436 E CB 0.000 29.719 29.700 0.032 0.000 0.812 436 E HN 0.000 nan 8.360 nan 0.000 0.440