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 3f84_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDLLQADGN ALPSAVKLAY SPASKTFESY RVMTQVHTND ATKKVIVKLA DATA SEQUENCE DTPQLTDVLN STVQMPISVS WGGQVLSTTA KEFEAAALGY SASGVNGVSS DATA SEQUENCE SQELVISAAP KTAGTAPTAG NYSGVVSLVM TLGSDNKQVE KNITVTASVD DATA SEQUENCE PVIELLQADG NALPSAVKLA YSPASKTFES YRVMTQVHTN DATKKVIVKL DATA SEQUENCE ADTPQLTDVL NSTVQMPISV SWGGQVLSTT AKEFEAAALG YSASGVNGVS DATA SEQUENCE SSQELVISAA PKTAGTAPTA GNYSGVVSLV MTLGSDNKQV EKNITVTASV DATA SEQUENCE DPVILEH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 0.949 121.526 120.570 0.012 0.000 2.667 2 I HA 0.682 4.852 4.170 0.000 0.000 0.288 2 I C -2.506 173.621 176.117 0.017 0.000 1.267 2 I CA -0.259 61.053 61.300 0.021 0.000 1.055 2 I CB 1.627 39.628 38.000 0.002 0.000 1.294 2 I HN 0.541 nan 8.210 nan 0.000 0.429 3 D N 5.472 125.900 120.400 0.045 0.000 2.596 3 D HA 0.545 5.185 4.640 0.000 0.000 0.262 3 D C -1.958 174.383 176.300 0.068 0.000 1.210 3 D CA -0.382 53.635 54.000 0.028 0.000 0.873 3 D CB 3.044 43.845 40.800 0.002 0.000 1.408 3 D HN 0.505 nan 8.370 nan 0.000 0.441 4 L N 2.259 123.507 121.223 0.042 0.000 2.404 4 L HA 0.523 4.863 4.340 0.000 0.000 0.272 4 L C -1.614 175.310 176.870 0.090 0.000 0.980 4 L CA -0.246 54.643 54.840 0.082 0.000 0.836 4 L CB 1.106 43.164 42.059 -0.002 0.000 1.238 4 L HN 0.334 nan 8.230 nan 0.000 0.408 5 L N 2.763 124.071 121.223 0.141 0.000 2.256 5 L HA 0.576 4.916 4.340 0.000 0.000 0.261 5 L C -0.003 176.947 176.870 0.132 0.000 1.022 5 L CA -1.020 53.879 54.840 0.099 0.000 0.828 5 L CB 1.575 43.653 42.059 0.031 0.000 1.374 5 L HN 0.551 nan 8.230 nan 0.000 0.436 6 Q N -0.132 119.728 119.800 0.100 0.000 2.454 6 Q HA 0.139 4.479 4.340 0.000 0.000 0.247 6 Q C 0.931 176.981 176.000 0.083 0.000 1.028 6 Q CA 0.294 56.150 55.803 0.089 0.000 0.910 6 Q CB 1.025 29.806 28.738 0.072 0.000 1.276 6 Q HN 0.776 nan 8.270 nan 0.000 0.489 7 A N 2.530 125.379 122.820 0.049 0.000 1.978 7 A HA -0.249 4.072 4.320 0.000 0.000 0.220 7 A C 1.322 178.928 177.584 0.037 0.000 1.170 7 A CA 1.908 53.962 52.037 0.029 0.000 0.636 7 A CB -0.396 18.595 19.000 -0.014 0.000 0.810 7 A HN 0.856 nan 8.150 nan 0.000 0.448 8 D N -1.053 119.368 120.400 0.035 0.000 2.126 8 D HA -0.093 4.547 4.640 0.000 0.000 0.190 8 D C 1.594 177.927 176.300 0.055 0.000 1.001 8 D CA 2.154 56.175 54.000 0.036 0.000 0.841 8 D CB -0.302 40.516 40.800 0.030 0.000 0.949 8 D HN 0.762 nan 8.370 nan 0.000 0.446 9 G N 0.327 109.171 108.800 0.073 0.000 2.205 9 G HA2 -0.193 3.767 3.960 0.000 0.000 0.180 9 G HA3 -0.193 3.767 3.960 0.000 0.000 0.180 9 G C 0.105 175.022 174.900 0.028 0.000 1.004 9 G CA -0.276 44.867 45.100 0.072 0.000 0.670 9 G HN 0.237 nan 8.290 nan 0.000 0.496 10 N N 1.069 119.788 118.700 0.032 0.000 2.503 10 N HA 0.513 5.253 4.740 0.000 0.000 0.267 10 N C 0.776 176.300 175.510 0.023 0.000 1.214 10 N CA 0.382 53.446 53.050 0.022 0.000 0.959 10 N CB 1.037 39.542 38.487 0.030 0.000 1.142 10 N HN 0.540 nan 8.380 nan 0.000 0.455 11 A N 1.910 124.737 122.820 0.012 0.000 2.425 11 A HA 0.155 4.476 4.320 0.000 0.000 0.242 11 A C 0.519 178.126 177.584 0.038 0.000 1.077 11 A CA -0.241 51.805 52.037 0.014 0.000 0.781 11 A CB 0.079 19.079 19.000 0.001 0.000 1.020 11 A HN 0.639 nan 8.150 nan 0.000 0.494 12 L N 2.063 123.315 121.223 0.048 0.000 2.506 12 L HA 0.143 4.483 4.340 0.000 0.000 0.281 12 L C -1.712 175.184 176.870 0.043 0.000 1.228 12 L CA -1.108 53.773 54.840 0.070 0.000 0.850 12 L CB 0.057 42.159 42.059 0.073 0.000 1.110 12 L HN 0.513 nan 8.230 nan 0.000 0.496 13 P HA 0.040 nan 4.420 nan 0.000 0.268 13 P C 0.246 177.525 177.300 -0.034 0.000 1.205 13 P CA -0.245 62.851 63.100 -0.007 0.000 0.771 13 P CB 0.788 32.460 31.700 -0.047 0.000 0.858 14 S N 1.327 117.007 115.700 -0.034 0.000 2.453 14 S HA 0.206 4.676 4.470 0.000 0.000 0.231 14 S C 0.769 175.332 174.600 -0.061 0.000 1.005 14 S CA 0.401 58.578 58.200 -0.039 0.000 0.949 14 S CB -0.205 62.979 63.200 -0.027 0.000 0.774 14 S HN 0.640 nan 8.310 nan 0.000 0.510 15 A N 0.218 122.987 122.820 -0.085 0.000 2.515 15 A HA 0.752 5.072 4.320 0.000 0.000 0.298 15 A C -1.244 176.235 177.584 -0.174 0.000 1.059 15 A CA -0.650 51.324 52.037 -0.106 0.000 0.698 15 A CB 1.935 20.894 19.000 -0.069 0.000 1.289 15 A HN 0.320 nan 8.150 nan 0.000 0.404 16 V N 2.527 122.316 119.914 -0.209 0.000 2.668 16 V HA 0.391 4.511 4.120 0.000 0.000 0.304 16 V C -0.768 175.223 176.094 -0.173 0.000 1.071 16 V CA -0.820 61.290 62.300 -0.317 0.000 0.894 16 V CB 2.213 33.643 31.823 -0.654 0.000 1.008 16 V HN 0.843 nan 8.190 nan 0.000 0.425 17 K N 4.778 125.117 120.400 -0.102 0.000 2.211 17 K HA 0.557 4.878 4.320 0.000 0.000 0.275 17 K C -0.885 175.735 176.600 0.034 0.000 1.024 17 K CA -0.421 55.854 56.287 -0.019 0.000 0.887 17 K CB 1.511 34.021 32.500 0.017 0.000 1.084 17 K HN 0.528 nan 8.250 nan 0.000 0.463 18 L N 3.103 124.350 121.223 0.041 0.000 2.295 18 L HA 0.259 4.600 4.340 0.000 0.000 0.288 18 L C 0.651 177.670 176.870 0.248 0.000 1.079 18 L CA -0.662 54.252 54.840 0.123 0.000 0.830 18 L CB 0.981 43.039 42.059 -0.003 0.000 1.200 18 L HN 0.528 nan 8.230 nan 0.000 0.438 19 A N 3.794 126.753 122.820 0.231 0.000 2.492 19 A HA 0.135 4.455 4.320 0.000 0.000 0.254 19 A C -0.794 176.983 177.584 0.321 0.000 1.091 19 A CA 0.073 52.249 52.037 0.231 0.000 0.768 19 A CB -0.109 18.976 19.000 0.141 0.000 1.028 19 A HN 0.614 nan 8.150 nan 0.000 0.498 20 Y N 2.968 123.352 120.300 0.140 0.000 2.330 20 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 20 Y C 0.468 176.313 175.900 -0.091 0.000 1.036 20 Y CA -0.472 57.596 58.100 -0.054 0.000 1.125 20 Y CB 1.455 39.836 38.460 -0.132 0.000 1.194 20 Y HN 0.563 nan 8.280 nan 0.000 0.469 21 S N 7.964 123.266 115.700 -0.662 0.000 2.439 21 S HA 0.304 4.774 4.470 0.000 0.000 0.282 21 S C -1.915 172.013 174.600 -1.120 0.000 1.170 21 S CA -1.554 56.263 58.200 -0.639 0.000 1.054 21 S CB 0.754 63.729 63.200 -0.375 0.000 0.956 21 S HN 0.690 nan 8.310 nan 0.000 0.490 22 P HA 0.054 nan 4.420 nan 0.000 0.221 22 P C 1.144 178.270 177.300 -0.291 0.000 1.150 22 P CA 0.733 63.551 63.100 -0.470 0.000 0.800 22 P CB 0.121 31.739 31.700 -0.137 0.000 0.787 23 A N 0.335 123.005 122.820 -0.250 0.000 1.854 23 A HA -0.126 4.194 4.320 0.000 0.000 0.214 23 A C 2.249 179.737 177.584 -0.160 0.000 1.192 23 A CA 2.208 54.150 52.037 -0.159 0.000 0.611 23 A CB -1.412 17.515 19.000 -0.122 0.000 0.832 23 A HN 0.319 nan 8.150 nan 0.000 0.442 24 S N -2.068 113.506 115.700 -0.210 0.000 2.548 24 S HA 0.184 4.654 4.470 0.000 0.000 0.215 24 S C 0.691 175.181 174.600 -0.184 0.000 0.976 24 S CA 0.763 58.864 58.200 -0.165 0.000 0.908 24 S CB -0.024 63.092 63.200 -0.140 0.000 0.781 24 S HN 0.420 nan 8.310 nan 0.000 0.519 25 K N 1.182 121.405 120.400 -0.294 0.000 3.130 25 K HA -0.146 4.175 4.320 0.000 0.000 0.282 25 K C 0.209 176.713 176.600 -0.160 0.000 1.145 25 K CA 1.322 57.484 56.287 -0.208 0.000 0.831 25 K CB -2.534 29.952 32.500 -0.023 0.000 1.226 25 K HN 0.840 nan 8.250 nan 0.000 0.478 26 T N -3.464 110.894 114.554 -0.327 0.000 2.858 26 T HA 0.757 5.107 4.350 0.000 0.000 0.285 26 T C -0.200 174.287 174.700 -0.356 0.000 1.052 26 T CA -1.024 60.925 62.100 -0.251 0.000 1.009 26 T CB 1.158 69.987 68.868 -0.065 0.000 1.241 26 T HN 0.009 nan 8.240 nan 0.000 0.542 27 F N 0.697 120.705 119.950 0.097 0.000 2.421 27 F HA 0.437 4.964 4.527 0.000 0.000 0.337 27 F C 0.932 176.762 175.800 0.051 0.000 1.105 27 F CA -0.990 57.072 58.000 0.103 0.000 1.049 27 F CB 1.379 40.439 39.000 0.099 0.000 1.139 27 F HN 0.687 nan 8.300 nan 0.000 0.479 28 E N 2.416 122.753 120.200 0.228 0.000 2.292 28 E HA 0.089 4.440 4.350 0.000 0.000 0.265 28 E C -0.537 176.170 176.600 0.177 0.000 1.093 28 E CA -0.418 56.074 56.400 0.152 0.000 0.922 28 E CB 0.496 30.263 29.700 0.112 0.000 1.001 28 E HN 0.641 nan 8.360 nan 0.000 0.444 29 S N 4.018 119.801 115.700 0.137 0.000 2.560 29 S HA -0.065 4.406 4.470 0.000 0.000 0.284 29 S C -0.355 174.332 174.600 0.146 0.000 1.327 29 S CA -0.435 57.843 58.200 0.131 0.000 1.055 29 S CB 0.318 63.571 63.200 0.089 0.000 0.868 29 S HN 0.507 nan 8.310 nan 0.000 0.506 30 Y N 2.690 123.012 120.300 0.036 0.000 2.393 30 Y HA 0.368 4.918 4.550 0.000 0.000 0.338 30 Y C 0.278 176.192 175.900 0.024 0.000 1.029 30 Y CA -0.378 57.739 58.100 0.029 0.000 1.239 30 Y CB 0.444 38.919 38.460 0.025 0.000 1.170 30 Y HN 0.561 nan 8.280 nan 0.000 0.515 31 R N 5.546 125.762 120.500 -0.474 0.000 2.388 31 R HA 0.590 4.930 4.340 0.000 0.000 0.314 31 R C -1.793 174.177 176.300 -0.551 0.000 0.959 31 R CA -0.902 54.977 56.100 -0.368 0.000 0.851 31 R CB 2.044 32.229 30.300 -0.192 0.000 1.168 31 R HN 0.532 nan 8.270 nan 0.000 0.472 32 V N 4.918 124.571 119.914 -0.434 0.000 2.588 32 V HA 0.426 4.546 4.120 0.000 0.000 0.304 32 V C -0.480 175.529 176.094 -0.141 0.000 1.042 32 V CA -0.859 61.266 62.300 -0.292 0.000 0.877 32 V CB 2.112 33.808 31.823 -0.211 0.000 0.996 32 V HN 0.706 nan 8.190 nan 0.000 0.425 33 M N 5.382 124.910 119.600 -0.120 0.000 2.188 33 M HA 0.339 4.819 4.480 0.000 0.000 0.354 33 M C 0.194 176.466 176.300 -0.046 0.000 1.342 33 M CA 0.213 55.446 55.300 -0.111 0.000 1.117 33 M CB 0.691 33.229 32.600 -0.103 0.000 1.670 33 M HN 0.854 nan 8.290 nan 0.000 0.466 34 T N 1.673 116.198 114.554 -0.048 0.000 2.908 34 T HA 0.715 5.066 4.350 0.000 0.000 0.290 34 T C -0.552 174.190 174.700 0.070 0.000 1.034 34 T CA -0.944 61.207 62.100 0.085 0.000 1.010 34 T CB 2.337 71.383 68.868 0.297 0.000 1.068 34 T HN 0.623 nan 8.240 nan 0.000 0.481 35 Q N 0.825 120.709 119.800 0.140 0.000 2.356 35 Q HA 0.608 4.948 4.340 0.000 0.000 0.270 35 Q C -1.188 174.940 176.000 0.213 0.000 1.058 35 Q CA -0.990 54.880 55.803 0.112 0.000 0.802 35 Q CB 2.769 31.522 28.738 0.025 0.000 1.303 35 Q HN 0.625 nan 8.270 nan 0.000 0.444 36 V N 3.659 123.677 119.914 0.174 0.000 2.432 36 V HA 0.135 4.255 4.120 0.000 0.000 0.271 36 V C -0.177 176.039 176.094 0.203 0.000 1.046 36 V CA -0.251 62.172 62.300 0.206 0.000 0.945 36 V CB 0.275 32.217 31.823 0.198 0.000 0.992 36 V HN 0.694 nan 8.190 nan 0.000 0.471 37 H N 2.999 122.146 119.070 0.129 0.000 2.502 37 H HA 0.543 5.099 4.556 0.000 0.000 0.327 37 H C 0.080 175.463 175.328 0.092 0.000 1.099 37 H CA -0.139 55.980 56.048 0.119 0.000 1.323 37 H CB 2.070 31.874 29.762 0.070 0.000 1.450 37 H HN 0.643 nan 8.280 nan 0.000 0.502 38 T N 0.834 115.484 114.554 0.160 0.000 2.821 38 T HA 0.020 4.371 4.350 0.000 0.000 0.306 38 T C 0.844 175.546 174.700 0.003 0.000 1.313 38 T CA -0.862 61.268 62.100 0.050 0.000 1.012 38 T CB 1.169 70.025 68.868 -0.020 0.000 1.298 38 T HN 0.813 nan 8.240 nan 0.000 0.502 39 N N 1.200 119.890 118.700 -0.018 0.000 2.415 39 N HA 0.047 4.787 4.740 0.000 0.000 0.176 39 N C -0.018 175.451 175.510 -0.068 0.000 1.042 39 N CA 0.529 53.562 53.050 -0.030 0.000 0.902 39 N CB 0.141 38.618 38.487 -0.015 0.000 0.986 39 N HN 0.611 nan 8.380 nan 0.000 0.447 40 D N -0.056 120.283 120.400 -0.103 0.000 2.434 40 D HA 0.474 5.115 4.640 0.000 0.000 0.275 40 D C -0.138 176.015 176.300 -0.245 0.000 1.172 40 D CA -0.489 53.434 54.000 -0.127 0.000 0.916 40 D CB 0.882 41.634 40.800 -0.080 0.000 1.041 40 D HN 0.253 nan 8.370 nan 0.000 0.501 41 A N 2.337 124.945 122.820 -0.353 0.000 2.261 41 A HA 0.068 4.388 4.320 0.000 0.000 0.208 41 A C 1.633 178.870 177.584 -0.579 0.000 1.223 41 A CA 0.464 52.030 52.037 -0.784 0.000 0.833 41 A CB -0.074 18.519 19.000 -0.678 0.000 0.830 41 A HN 0.425 nan 8.150 nan 0.000 0.483 42 T N -1.081 113.313 114.554 -0.266 0.000 3.040 42 T HA 0.209 4.559 4.350 0.000 0.000 0.266 42 T C 0.513 175.188 174.700 -0.041 0.000 1.005 42 T CA 0.217 62.254 62.100 -0.105 0.000 0.906 42 T CB -0.311 68.516 68.868 -0.067 0.000 1.082 42 T HN 0.595 nan 8.240 nan 0.000 0.531 43 K N 1.552 121.920 120.400 -0.053 0.000 2.168 43 K HA 0.512 4.832 4.320 0.000 0.000 0.239 43 K C -0.410 176.226 176.600 0.060 0.000 0.999 43 K CA -0.975 55.313 56.287 0.001 0.000 0.900 43 K CB 0.203 32.694 32.500 -0.015 0.000 1.111 43 K HN 0.109 nan 8.250 nan 0.000 0.452 44 K N 0.528 120.968 120.400 0.067 0.000 2.436 44 K HA 0.163 4.484 4.320 0.000 0.000 0.282 44 K C -0.739 175.928 176.600 0.111 0.000 1.044 44 K CA -0.664 55.684 56.287 0.102 0.000 1.028 44 K CB 0.195 32.739 32.500 0.074 0.000 0.919 44 K HN 0.296 nan 8.250 nan 0.000 0.474 45 V N 5.395 125.414 119.914 0.176 0.000 2.408 45 V HA 0.170 4.290 4.120 0.000 0.000 0.267 45 V C 0.027 176.225 176.094 0.172 0.000 1.047 45 V CA -0.666 61.722 62.300 0.147 0.000 0.937 45 V CB 0.285 32.190 31.823 0.137 0.000 0.999 45 V HN 0.634 nan 8.190 nan 0.000 0.472 46 I N 5.908 126.531 120.570 0.088 0.000 2.307 46 I HA 0.345 4.515 4.170 0.000 0.000 0.289 46 I C -0.174 175.969 176.117 0.044 0.000 1.021 46 I CA 0.146 61.495 61.300 0.081 0.000 1.224 46 I CB 1.590 39.616 38.000 0.043 0.000 1.376 46 I HN 0.336 nan 8.210 nan 0.000 0.470 47 V N 7.558 127.529 119.914 0.095 0.000 2.417 47 V HA 0.661 4.781 4.120 0.000 0.000 0.291 47 V C -0.169 175.955 176.094 0.049 0.000 1.024 47 V CA -0.652 61.664 62.300 0.027 0.000 0.861 47 V CB 1.385 33.244 31.823 0.060 0.000 0.985 47 V HN 0.806 nan 8.190 nan 0.000 0.436 48 K N 4.425 124.826 120.400 0.001 0.000 2.578 48 K HA 0.779 5.099 4.320 0.000 0.000 0.287 48 K C -1.882 174.718 176.600 -0.000 0.000 1.010 48 K CA -1.069 55.227 56.287 0.014 0.000 0.889 48 K CB 1.887 34.395 32.500 0.012 0.000 1.514 48 K HN 0.383 nan 8.250 nan 0.000 0.424 49 L N 1.288 122.517 121.223 0.010 0.000 2.325 49 L HA 0.512 4.852 4.340 0.000 0.000 0.278 49 L C 1.050 177.921 176.870 0.001 0.000 1.023 49 L CA -0.758 54.085 54.840 0.005 0.000 0.811 49 L CB 1.823 43.890 42.059 0.014 0.000 1.249 49 L HN 1.060 nan 8.230 nan 0.000 0.431 50 A N 1.802 124.620 122.820 -0.004 0.000 1.929 50 A HA -0.017 4.304 4.320 0.000 0.000 0.216 50 A C 0.203 177.786 177.584 -0.002 0.000 1.176 50 A CA 1.178 53.212 52.037 -0.005 0.000 0.628 50 A CB -0.267 18.728 19.000 -0.008 0.000 0.816 50 A HN 0.818 nan 8.150 nan 0.000 0.444 51 D N -2.738 117.661 120.400 -0.000 0.000 2.523 51 D HA 0.451 5.091 4.640 0.000 0.000 0.236 51 D C -0.956 175.346 176.300 0.004 0.000 1.094 51 D CA -0.342 53.659 54.000 0.001 0.000 0.942 51 D CB 1.320 42.119 40.800 -0.001 0.000 1.447 51 D HN -0.103 nan 8.370 nan 0.000 0.479 52 T N 2.380 116.937 114.554 0.005 0.000 2.738 52 T HA 0.355 4.705 4.350 0.000 0.000 0.293 52 T C -2.302 172.400 174.700 0.004 0.000 0.913 52 T CA -0.878 61.227 62.100 0.007 0.000 1.103 52 T CB 0.314 69.187 68.868 0.009 0.000 0.880 52 T HN 0.100 nan 8.240 nan 0.000 0.526 53 P HA 0.338 nan 4.420 nan 0.000 0.287 53 P C -0.551 176.744 177.300 -0.008 0.000 1.281 53 P CA -0.665 62.433 63.100 -0.005 0.000 0.781 53 P CB 0.751 32.447 31.700 -0.007 0.000 0.903 54 Q N 1.960 121.755 119.800 -0.008 0.000 2.342 54 Q HA 0.433 4.773 4.340 0.000 0.000 0.267 54 Q C -0.379 175.614 176.000 -0.011 0.000 1.038 54 Q CA -0.770 55.029 55.803 -0.006 0.000 0.832 54 Q CB 2.150 30.895 28.738 0.012 0.000 1.323 54 Q HN 0.477 nan 8.270 nan 0.000 0.448 55 L N 1.938 123.144 121.223 -0.029 0.000 2.369 55 L HA 0.286 4.627 4.340 0.000 0.000 0.279 55 L C 0.107 177.064 176.870 0.146 0.000 1.108 55 L CA 0.142 54.990 54.840 0.013 0.000 0.852 55 L CB 0.476 42.457 42.059 -0.129 0.000 1.169 55 L HN 0.399 nan 8.230 nan 0.000 0.452 56 T N 1.948 116.598 114.554 0.160 0.000 2.797 56 T HA 0.116 4.466 4.350 0.000 0.000 0.279 56 T C -0.231 174.510 174.700 0.069 0.000 0.991 56 T CA -0.571 61.619 62.100 0.149 0.000 0.979 56 T CB 1.468 70.367 68.868 0.051 0.000 0.943 56 T HN 0.426 nan 8.240 nan 0.000 0.444 57 D N 2.302 122.639 120.400 -0.104 0.000 2.531 57 D HA -0.051 4.590 4.640 0.000 0.000 0.239 57 D C 0.989 177.134 176.300 -0.259 0.000 1.144 57 D CA 0.276 53.961 54.000 -0.526 0.000 0.869 57 D CB 1.130 41.636 40.800 -0.489 0.000 1.160 57 D HN 0.252 nan 8.370 nan 0.000 0.484 58 V N 4.562 124.319 119.914 -0.262 0.000 3.306 58 V HA -0.065 4.055 4.120 0.000 0.000 0.264 58 V C 1.697 177.725 176.094 -0.110 0.000 1.149 58 V CA 0.996 63.212 62.300 -0.139 0.000 1.143 58 V CB -0.054 31.702 31.823 -0.112 0.000 0.767 58 V HN 0.525 nan 8.190 nan 0.000 0.476 59 L N 0.142 121.285 121.223 -0.133 0.000 2.808 59 L HA 0.432 4.772 4.340 0.000 0.000 0.246 59 L C 0.096 176.917 176.870 -0.082 0.000 1.153 59 L CA 0.070 54.855 54.840 -0.093 0.000 0.956 59 L CB 0.354 42.361 42.059 -0.087 0.000 1.270 59 L HN 0.243 nan 8.230 nan 0.000 0.528 60 N N -1.052 117.591 118.700 -0.095 0.000 2.616 60 N HA 0.068 4.809 4.740 0.000 0.000 0.281 60 N C 0.316 175.794 175.510 -0.053 0.000 1.145 60 N CA -0.040 52.971 53.050 -0.066 0.000 0.919 60 N CB 1.332 39.780 38.487 -0.064 0.000 1.509 60 N HN -0.069 nan 8.380 nan 0.000 0.537 61 S N 0.098 115.780 115.700 -0.030 0.000 2.593 61 S HA -0.002 4.468 4.470 0.000 0.000 0.217 61 S C 0.980 175.582 174.600 0.003 0.000 0.966 61 S CA 0.461 58.653 58.200 -0.014 0.000 0.914 61 S CB -0.296 62.897 63.200 -0.012 0.000 0.776 61 S HN 0.579 nan 8.310 nan 0.000 0.523 62 T N 0.267 114.823 114.554 0.004 0.000 3.100 62 T HA 0.225 4.575 4.350 0.000 0.000 0.253 62 T C 0.399 175.118 174.700 0.033 0.000 1.118 62 T CA -0.102 62.007 62.100 0.016 0.000 1.058 62 T CB -0.108 68.767 68.868 0.011 0.000 0.953 62 T HN 0.247 nan 8.240 nan 0.000 0.515 63 V N 2.765 122.704 119.914 0.043 0.000 2.277 63 V HA 0.349 4.469 4.120 0.000 0.000 0.269 63 V C -0.371 175.823 176.094 0.167 0.000 1.036 63 V CA -0.699 61.659 62.300 0.097 0.000 0.821 63 V CB 0.599 32.475 31.823 0.089 0.000 1.052 63 V HN 0.377 nan 8.190 nan 0.000 0.462 64 Q N 4.762 124.641 119.800 0.132 0.000 2.377 64 Q HA 0.753 5.094 4.340 0.000 0.000 0.271 64 Q C -1.075 174.969 176.000 0.073 0.000 1.077 64 Q CA -0.684 55.186 55.803 0.112 0.000 0.820 64 Q CB 3.316 32.091 28.738 0.062 0.000 1.347 64 Q HN 0.596 nan 8.270 nan 0.000 0.444 65 M N 2.731 122.347 119.600 0.027 0.000 2.326 65 M HA 0.386 4.866 4.480 0.000 0.000 0.292 65 M C -2.568 173.711 176.300 -0.035 0.000 1.081 65 M CA -2.042 53.241 55.300 -0.028 0.000 0.919 65 M CB 2.689 35.214 32.600 -0.125 0.000 1.634 65 M HN 0.248 nan 8.290 nan 0.000 0.451 66 P HA 0.227 nan 4.420 nan 0.000 0.271 66 P C -0.945 176.339 177.300 -0.027 0.000 1.216 66 P CA 0.154 63.249 63.100 -0.008 0.000 0.771 66 P CB 0.580 32.287 31.700 0.011 0.000 0.864 67 I N 2.084 122.636 120.570 -0.029 0.000 2.365 67 I HA 0.139 4.309 4.170 0.000 0.000 0.291 67 I C 0.742 176.862 176.117 0.004 0.000 1.004 67 I CA 0.016 61.298 61.300 -0.030 0.000 1.311 67 I CB 0.910 38.886 38.000 -0.040 0.000 1.401 67 I HN 0.236 nan 8.210 nan 0.000 0.491 68 S N 4.928 120.639 115.700 0.018 0.000 2.475 68 S HA 0.626 5.097 4.470 0.000 0.000 0.298 68 S C -0.514 174.119 174.600 0.054 0.000 1.119 68 S CA -0.630 57.594 58.200 0.039 0.000 1.085 68 S CB 1.850 65.078 63.200 0.047 0.000 1.028 68 S HN 0.297 nan 8.310 nan 0.000 0.489 69 V N 3.215 123.171 119.914 0.070 0.000 2.525 69 V HA 0.553 4.673 4.120 0.000 0.000 0.299 69 V C -0.306 175.863 176.094 0.126 0.000 1.034 69 V CA -0.673 61.685 62.300 0.098 0.000 0.863 69 V CB 1.767 33.645 31.823 0.091 0.000 0.999 69 V HN 0.981 nan 8.190 nan 0.000 0.423 70 S N 2.996 118.782 115.700 0.144 0.000 2.607 70 S HA 0.860 5.330 4.470 0.000 0.000 0.303 70 S C -1.330 173.427 174.600 0.262 0.000 1.086 70 S CA -0.809 57.497 58.200 0.177 0.000 0.995 70 S CB 2.315 65.584 63.200 0.115 0.000 1.084 70 S HN 0.777 nan 8.310 nan 0.000 0.507 71 W N 0.073 121.421 121.300 0.080 0.000 3.615 71 W HA 0.505 5.165 4.660 0.000 0.000 0.319 71 W C 0.466 177.027 176.519 0.070 0.000 1.172 71 W CA 0.385 57.748 57.345 0.030 0.000 1.240 71 W CB 1.157 30.611 29.460 -0.009 0.000 1.313 71 W HN 1.443 nan 8.180 nan 0.000 0.487 72 G N 2.640 111.144 108.800 -0.494 0.000 2.155 72 G HA2 0.079 4.039 3.960 0.000 0.000 0.257 72 G HA3 0.079 4.039 3.960 0.000 0.000 0.257 72 G C 1.075 176.010 174.900 0.058 0.000 0.983 72 G CA 1.272 46.184 45.100 -0.313 0.000 0.676 72 G HN 2.239 nan 8.290 nan 0.000 0.528 73 G N -2.183 106.636 108.800 0.031 0.000 2.234 73 G HA2 -0.199 3.762 3.960 0.000 0.000 0.235 73 G HA3 -0.199 3.762 3.960 0.000 0.000 0.235 73 G C 0.245 175.217 174.900 0.121 0.000 0.997 73 G CA 0.853 45.993 45.100 0.066 0.000 0.623 73 G HN 1.171 nan 8.290 nan 0.000 0.514 74 Q N 0.909 120.848 119.800 0.232 0.000 2.274 74 Q HA 0.545 4.885 4.340 0.000 0.000 0.256 74 Q C 0.525 176.636 176.000 0.185 0.000 0.927 74 Q CA -0.443 55.477 55.803 0.194 0.000 0.939 74 Q CB 1.948 30.814 28.738 0.213 0.000 1.201 74 Q HN 0.294 nan 8.270 nan 0.000 0.426 75 V N 4.574 124.557 119.914 0.116 0.000 2.540 75 V HA 0.021 4.142 4.120 0.000 0.000 0.297 75 V C 0.577 176.736 176.094 0.108 0.000 1.024 75 V CA 0.187 62.548 62.300 0.102 0.000 1.105 75 V CB -0.160 31.702 31.823 0.066 0.000 0.938 75 V HN 0.523 nan 8.190 nan 0.000 0.482 76 L N 5.659 126.952 121.223 0.117 0.000 2.325 76 L HA 0.700 5.040 4.340 0.000 0.000 0.279 76 L C 0.400 177.310 176.870 0.067 0.000 1.054 76 L CA 0.014 54.917 54.840 0.105 0.000 0.804 76 L CB 1.721 43.855 42.059 0.125 0.000 1.200 76 L HN 0.849 nan 8.230 nan 0.000 0.436 77 S N -1.607 114.125 115.700 0.053 0.000 2.806 77 S HA 0.351 4.822 4.470 0.000 0.000 0.306 77 S C 0.691 175.308 174.600 0.028 0.000 1.167 77 S CA 0.010 58.231 58.200 0.036 0.000 0.847 77 S CB 1.350 64.568 63.200 0.029 0.000 1.216 77 S HN 0.687 nan 8.310 nan 0.000 0.532 78 T N -1.337 113.228 114.554 0.020 0.000 2.915 78 T HA 0.069 4.419 4.350 0.000 0.000 0.269 78 T C 0.791 175.499 174.700 0.013 0.000 1.071 78 T CA 1.106 63.215 62.100 0.014 0.000 1.132 78 T CB -0.992 67.882 68.868 0.010 0.000 0.878 78 T HN 0.618 nan 8.240 nan 0.000 0.479 79 T N 3.197 117.759 114.554 0.014 0.000 2.853 79 T HA 0.539 4.889 4.350 0.000 0.000 0.298 79 T C 0.367 175.078 174.700 0.018 0.000 0.978 79 T CA -0.236 61.871 62.100 0.013 0.000 1.152 79 T CB 0.617 69.491 68.868 0.010 0.000 0.914 79 T HN 0.573 nan 8.240 nan 0.000 0.539 80 A N 4.568 127.397 122.820 0.016 0.000 2.401 80 A HA 0.383 4.703 4.320 0.000 0.000 0.259 80 A C 0.389 177.984 177.584 0.018 0.000 1.103 80 A CA -0.409 51.642 52.037 0.023 0.000 0.789 80 A CB 0.271 19.283 19.000 0.019 0.000 1.035 80 A HN 0.780 nan 8.150 nan 0.000 0.491 81 K N 1.911 122.331 120.400 0.033 0.000 2.159 81 K HA 0.293 4.613 4.320 0.000 0.000 0.266 81 K C -0.222 176.380 176.600 0.004 0.000 0.975 81 K CA -0.374 55.902 56.287 -0.018 0.000 0.865 81 K CB 1.662 34.124 32.500 -0.062 0.000 1.087 81 K HN 0.902 nan 8.250 nan 0.000 0.446 82 E N 2.619 122.786 120.200 -0.055 0.000 2.301 82 E HA 0.213 4.563 4.350 0.000 0.000 0.275 82 E C -1.121 175.421 176.600 -0.097 0.000 1.030 82 E CA -0.457 55.947 56.400 0.006 0.000 0.852 82 E CB 0.605 30.312 29.700 0.011 0.000 1.060 82 E HN 0.246 nan 8.360 nan 0.000 0.401 83 F N 2.058 122.058 119.950 0.082 0.000 2.402 83 F HA 0.178 4.706 4.527 0.001 0.000 0.355 83 F C 0.412 176.277 175.800 0.108 0.000 1.123 83 F CA -0.966 57.103 58.000 0.114 0.000 1.021 83 F CB 1.493 40.601 39.000 0.181 0.000 1.160 83 F HN 0.362 nan 8.300 nan 0.000 0.451 84 E N 2.461 122.796 120.200 0.225 0.000 2.465 84 E HA 0.049 4.399 4.350 0.000 0.000 0.260 84 E C 0.802 177.544 176.600 0.236 0.000 0.980 84 E CA 0.218 56.724 56.400 0.176 0.000 0.927 84 E CB 1.001 30.768 29.700 0.113 0.000 0.934 84 E HN 0.795 nan 8.360 nan 0.000 0.459 85 A N 4.348 127.302 122.820 0.224 0.000 1.865 85 A HA -0.237 4.083 4.320 0.000 0.000 0.217 85 A C 2.260 180.027 177.584 0.306 0.000 1.191 85 A CA 2.243 54.474 52.037 0.323 0.000 0.623 85 A CB -0.785 18.331 19.000 0.194 0.000 0.826 85 A HN 0.759 nan 8.150 nan 0.000 0.444 86 A N -0.223 122.710 122.820 0.187 0.000 1.954 86 A HA -0.116 4.204 4.320 0.000 0.000 0.222 86 A C 2.509 180.163 177.584 0.117 0.000 1.199 86 A CA 3.067 55.185 52.037 0.135 0.000 0.657 86 A CB -1.204 17.851 19.000 0.091 0.000 0.823 86 A HN 1.322 nan 8.150 nan 0.000 0.463 87 A N -1.064 121.836 122.820 0.134 0.000 1.898 87 A HA 0.076 4.396 4.320 0.000 0.000 0.216 87 A C 2.037 179.671 177.584 0.083 0.000 1.181 87 A CA 1.512 53.622 52.037 0.122 0.000 0.620 87 A CB -0.519 18.587 19.000 0.178 0.000 0.819 87 A HN 0.473 nan 8.150 nan 0.000 0.442 88 L N -0.530 120.739 121.223 0.076 0.000 2.362 88 L HA 0.113 4.453 4.340 0.000 0.000 0.219 88 L C 1.511 178.213 176.870 -0.281 0.000 1.134 88 L CA 0.905 55.663 54.840 -0.138 0.000 0.807 88 L CB -0.631 41.278 42.059 -0.250 0.000 0.927 88 L HN 0.563 nan 8.230 nan 0.000 0.447 89 G N -0.758 107.986 108.800 -0.094 0.000 2.374 89 G HA2 -0.321 3.639 3.960 0.000 0.000 0.289 89 G HA3 -0.321 3.639 3.960 0.000 0.000 0.289 89 G C -0.266 174.584 174.900 -0.083 0.000 1.004 89 G CA -0.431 44.643 45.100 -0.043 0.000 1.292 89 G HN 0.176 nan 8.290 nan 0.000 0.502 90 Y N 0.453 120.755 120.300 0.003 0.000 2.397 90 Y HA 0.414 4.964 4.550 0.000 0.000 0.335 90 Y C 1.381 177.271 175.900 -0.017 0.000 1.213 90 Y CA 0.541 58.635 58.100 -0.011 0.000 1.391 90 Y CB 1.114 39.570 38.460 -0.006 0.000 1.293 90 Y HN 0.338 nan 8.280 nan 0.000 0.557 91 S N 1.228 117.004 115.700 0.128 0.000 2.541 91 S HA 0.679 5.149 4.470 0.000 0.000 0.283 91 S C -0.157 174.488 174.600 0.076 0.000 1.196 91 S CA -0.637 57.605 58.200 0.070 0.000 1.062 91 S CB 1.321 64.533 63.200 0.021 0.000 1.009 91 S HN 0.711 nan 8.310 nan 0.000 0.502 92 A N 1.656 124.505 122.820 0.049 0.000 3.176 92 A HA 0.513 4.834 4.320 0.000 0.000 0.265 92 A C 0.903 178.500 177.584 0.022 0.000 0.936 92 A CA -0.439 51.617 52.037 0.031 0.000 1.033 92 A CB 0.089 19.104 19.000 0.024 0.000 1.158 92 A HN 0.613 nan 8.150 nan 0.000 0.485 93 S N -0.636 115.075 115.700 0.019 0.000 2.427 93 S HA 0.274 4.744 4.470 0.000 0.000 0.224 93 S C 1.500 176.108 174.600 0.013 0.000 1.047 93 S CA 1.467 59.676 58.200 0.014 0.000 0.953 93 S CB 0.200 63.407 63.200 0.011 0.000 0.824 93 S HN 1.041 nan 8.310 nan 0.000 0.502 94 G N 0.442 109.251 108.800 0.014 0.000 3.941 94 G HA2 0.286 4.246 3.960 0.000 0.000 0.222 94 G HA3 0.286 4.246 3.960 0.000 0.000 0.222 94 G C -0.437 174.476 174.900 0.021 0.000 1.118 94 G CA 0.017 45.126 45.100 0.016 0.000 0.880 94 G HN 0.344 nan 8.290 nan 0.000 0.546 95 V N 0.316 120.242 119.914 0.020 0.000 2.318 95 V HA 0.434 4.554 4.120 0.000 0.000 0.271 95 V C 0.111 176.219 176.094 0.023 0.000 1.030 95 V CA -1.086 61.228 62.300 0.023 0.000 0.844 95 V CB 1.205 33.033 31.823 0.008 0.000 1.015 95 V HN 0.192 nan 8.190 nan 0.000 0.460 96 N N 4.296 123.015 118.700 0.033 0.000 3.250 96 N HA 0.320 5.061 4.740 0.000 0.000 0.307 96 N C 0.707 176.234 175.510 0.028 0.000 1.355 96 N CA 0.786 53.853 53.050 0.028 0.000 1.192 96 N CB 0.509 39.011 38.487 0.025 0.000 1.478 96 N HN 1.182 nan 8.380 nan 0.000 0.543 97 G N 0.297 109.117 108.800 0.034 0.000 2.511 97 G HA2 -0.047 3.913 3.960 0.000 0.000 0.230 97 G HA3 -0.047 3.913 3.960 0.000 0.000 0.230 97 G C -1.164 173.787 174.900 0.086 0.000 1.264 97 G CA -0.672 44.451 45.100 0.038 0.000 0.866 97 G HN 0.174 nan 8.290 nan 0.000 0.523 98 V N 1.036 121.033 119.914 0.137 0.000 2.668 98 V HA 0.749 4.869 4.120 0.000 0.000 0.304 98 V C 0.835 176.910 176.094 -0.032 0.000 1.071 98 V CA -0.363 61.890 62.300 -0.079 0.000 0.894 98 V CB 1.723 33.370 31.823 -0.293 0.000 1.008 98 V HN 1.163 nan 8.190 nan 0.000 0.425 99 S N 3.452 119.008 115.700 -0.240 0.000 2.589 99 S HA 0.359 4.829 4.470 0.000 0.000 0.265 99 S C 0.554 174.981 174.600 -0.288 0.000 1.342 99 S CA 0.198 58.068 58.200 -0.550 0.000 1.005 99 S CB 1.141 64.020 63.200 -0.536 0.000 0.909 99 S HN 1.497 nan 8.310 nan 0.000 0.555 100 S N 1.737 117.269 115.700 -0.280 0.000 2.579 100 S HA 0.252 4.722 4.470 0.000 0.000 0.275 100 S C 0.184 174.662 174.600 -0.203 0.000 1.345 100 S CA -0.625 57.461 58.200 -0.190 0.000 1.031 100 S CB 0.110 63.213 63.200 -0.160 0.000 0.892 100 S HN 0.747 nan 8.310 nan 0.000 0.529 101 S N 1.825 117.425 115.700 -0.167 0.000 2.531 101 S HA 0.247 4.717 4.470 0.000 0.000 0.279 101 S C -0.207 174.228 174.600 -0.275 0.000 1.305 101 S CA -0.265 57.827 58.200 -0.180 0.000 1.058 101 S CB 0.180 63.302 63.200 -0.130 0.000 0.899 101 S HN 0.725 nan 8.310 nan 0.000 0.493 102 Q N 1.846 121.407 119.800 -0.398 0.000 2.304 102 Q HA 0.309 4.649 4.340 0.000 0.000 0.270 102 Q C -0.952 174.599 176.000 -0.747 0.000 1.035 102 Q CA -0.379 55.004 55.803 -0.700 0.000 0.781 102 Q CB 1.958 29.961 28.738 -1.225 0.000 1.261 102 Q HN 0.645 nan 8.270 nan 0.000 0.444 103 E N 2.372 122.221 120.200 -0.586 0.000 2.200 103 E HA 0.252 4.602 4.350 0.000 0.000 0.283 103 E C -1.219 175.175 176.600 -0.343 0.000 1.015 103 E CA -0.701 55.478 56.400 -0.370 0.000 0.819 103 E CB 0.808 30.368 29.700 -0.233 0.000 1.081 103 E HN 0.405 nan 8.360 nan 0.000 0.397 104 L N 5.956 127.092 121.223 -0.144 0.000 2.260 104 L HA 0.255 4.595 4.340 0.000 0.000 0.289 104 L C -1.338 175.564 176.870 0.053 0.000 1.057 104 L CA -0.361 54.528 54.840 0.082 0.000 0.811 104 L CB 1.180 43.400 42.059 0.267 0.000 1.184 104 L HN 0.254 nan 8.230 nan 0.000 0.429 105 V N 7.279 127.241 119.914 0.080 0.000 2.334 105 V HA 0.415 4.536 4.120 0.000 0.000 0.281 105 V C 0.104 176.272 176.094 0.123 0.000 1.016 105 V CA -0.413 61.929 62.300 0.071 0.000 0.832 105 V CB 1.096 32.940 31.823 0.034 0.000 0.999 105 V HN 0.590 nan 8.190 nan 0.000 0.439 106 I N 5.188 125.859 120.570 0.170 0.000 2.321 106 I HA 0.577 4.747 4.170 0.000 0.000 0.291 106 I C 0.408 176.591 176.117 0.110 0.000 0.998 106 I CA 0.353 61.740 61.300 0.144 0.000 1.227 106 I CB 1.591 39.691 38.000 0.167 0.000 1.368 106 I HN 0.765 nan 8.210 nan 0.000 0.466 107 S N 4.736 120.476 115.700 0.065 0.000 2.627 107 S HA 0.984 5.454 4.470 0.000 0.000 0.283 107 S C -0.831 173.770 174.600 0.002 0.000 1.127 107 S CA -0.792 57.442 58.200 0.057 0.000 0.863 107 S CB 2.414 65.661 63.200 0.079 0.000 1.121 107 S HN 0.776 nan 8.310 nan 0.000 0.479 108 A N 0.061 122.883 122.820 0.003 0.000 2.594 108 A HA 0.983 5.303 4.320 0.000 0.000 0.295 108 A C -0.682 177.027 177.584 0.209 0.000 1.071 108 A CA -0.487 51.525 52.037 -0.042 0.000 0.685 108 A CB 1.150 19.919 19.000 -0.384 0.000 1.285 108 A HN 2.023 nan 8.150 nan 0.000 0.405 109 A N 1.133 124.067 122.820 0.190 0.000 2.515 109 A HA 0.953 5.273 4.320 0.000 0.000 0.296 109 A C -3.058 174.650 177.584 0.207 0.000 1.094 109 A CA -1.858 50.333 52.037 0.256 0.000 0.718 109 A CB 0.874 19.956 19.000 0.137 0.000 1.307 109 A HN 0.525 nan 8.150 nan 0.000 0.408 110 P HA -0.011 nan 4.420 nan 0.000 0.266 110 P C 0.648 177.985 177.300 0.061 0.000 1.186 110 P CA 0.187 63.343 63.100 0.093 0.000 0.767 110 P CB 0.575 32.313 31.700 0.062 0.000 0.820 111 K N 1.055 121.481 120.400 0.044 0.000 2.009 111 K HA -0.089 4.231 4.320 0.000 0.000 0.210 111 K C 0.245 176.866 176.600 0.035 0.000 1.049 111 K CA 1.525 57.834 56.287 0.037 0.000 0.929 111 K CB -0.307 32.216 32.500 0.039 0.000 0.714 111 K HN 0.623 nan 8.250 nan 0.000 0.440 112 T N -0.388 114.187 114.554 0.035 0.000 2.771 112 T HA 0.624 4.975 4.350 0.000 0.000 0.281 112 T C -0.396 174.323 174.700 0.032 0.000 0.982 112 T CA -0.950 61.168 62.100 0.031 0.000 0.978 112 T CB 1.779 70.663 68.868 0.028 0.000 0.930 112 T HN 0.248 nan 8.240 nan 0.000 0.447 113 A N 2.034 124.872 122.820 0.029 0.000 2.462 113 A HA 0.606 4.926 4.320 0.000 0.000 0.243 113 A C 1.612 179.210 177.584 0.024 0.000 1.076 113 A CA 0.144 52.198 52.037 0.027 0.000 0.773 113 A CB -0.944 18.071 19.000 0.025 0.000 1.010 113 A HN 2.225 nan 8.150 nan 0.000 0.493 114 G N 1.441 110.254 108.800 0.022 0.000 2.162 114 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 114 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 114 G C 0.292 175.206 174.900 0.024 0.000 0.976 114 G CA 0.678 45.790 45.100 0.020 0.000 0.655 114 G HN 1.318 nan 8.290 nan 0.000 0.533 115 T N 0.831 115.401 114.554 0.027 0.000 2.812 115 T HA 0.712 5.062 4.350 0.000 0.000 0.282 115 T C 0.438 175.158 174.700 0.034 0.000 0.990 115 T CA 0.310 62.429 62.100 0.031 0.000 0.960 115 T CB 1.770 70.655 68.868 0.029 0.000 0.948 115 T HN 1.362 nan 8.240 nan 0.000 0.438 116 A N 5.485 128.329 122.820 0.039 0.000 2.511 116 A HA 0.502 4.822 4.320 0.000 0.000 0.242 116 A C -1.874 175.730 177.584 0.032 0.000 1.069 116 A CA -0.880 51.186 52.037 0.049 0.000 0.763 116 A CB -0.444 18.593 19.000 0.061 0.000 1.001 116 A HN 0.552 nan 8.150 nan 0.000 0.498 117 P HA 0.252 nan 4.420 nan 0.000 0.277 117 P C -0.195 177.116 177.300 0.018 0.000 1.240 117 P CA -0.236 62.864 63.100 0.001 0.000 0.798 117 P CB 0.415 32.067 31.700 -0.079 0.000 0.979 118 T N 1.134 115.736 114.554 0.081 0.000 2.928 118 T HA 0.276 4.626 4.350 0.000 0.000 0.305 118 T C 0.647 175.408 174.700 0.102 0.000 1.035 118 T CA 0.035 62.178 62.100 0.072 0.000 1.145 118 T CB 0.038 68.944 68.868 0.063 0.000 0.963 118 T HN 0.548 nan 8.240 nan 0.000 0.545 119 A N 2.667 125.506 122.820 0.032 0.000 2.566 119 A HA 0.527 4.847 4.320 0.000 0.000 0.245 119 A C 0.992 178.576 177.584 0.001 0.000 1.056 119 A CA 0.408 52.460 52.037 0.024 0.000 0.757 119 A CB -0.631 18.372 19.000 0.005 0.000 0.979 119 A HN 1.302 nan 8.150 nan 0.000 0.508 120 G N 1.897 110.701 108.800 0.007 0.000 2.316 120 G HA2 0.367 4.327 3.960 0.000 0.000 0.296 120 G HA3 0.367 4.327 3.960 0.000 0.000 0.296 120 G C -1.511 173.310 174.900 -0.132 0.000 1.399 120 G CA -1.018 43.987 45.100 -0.158 0.000 0.833 120 G HN 0.749 nan 8.290 nan 0.000 0.565 121 N N 0.016 118.572 118.700 -0.241 0.000 2.400 121 N HA 0.541 5.282 4.740 0.000 0.000 0.288 121 N C -1.514 173.842 175.510 -0.257 0.000 1.024 121 N CA -0.158 52.827 53.050 -0.108 0.000 0.894 121 N CB 1.950 40.403 38.487 -0.058 0.000 1.173 121 N HN 0.389 nan 8.380 nan 0.000 0.487 122 Y N 0.005 120.284 120.300 -0.035 0.000 2.429 122 Y HA 0.386 4.937 4.550 0.001 0.000 0.342 122 Y C 0.553 176.415 175.900 -0.063 0.000 1.004 122 Y CA -0.807 57.262 58.100 -0.051 0.000 1.075 122 Y CB 1.917 40.335 38.460 -0.070 0.000 1.214 122 Y HN 0.394 nan 8.280 nan 0.000 0.455 123 S N 1.505 117.257 115.700 0.086 0.000 2.538 123 S HA 0.950 5.420 4.470 0.000 0.000 0.288 123 S C -0.615 173.993 174.600 0.014 0.000 1.108 123 S CA -0.065 58.150 58.200 0.025 0.000 0.971 123 S CB 1.553 64.753 63.200 -0.002 0.000 1.041 123 S HN 1.128 nan 8.310 nan 0.000 0.483 124 G N 1.111 109.903 108.800 -0.013 0.000 2.645 124 G HA2 0.634 4.594 3.960 0.000 0.000 0.292 124 G HA3 0.634 4.594 3.960 0.000 0.000 0.292 124 G C -1.713 173.169 174.900 -0.028 0.000 1.415 124 G CA -0.455 44.633 45.100 -0.018 0.000 0.785 124 G HN 1.291 nan 8.290 nan 0.000 0.483 125 V N -0.140 119.760 119.914 -0.023 0.000 2.487 125 V HA 0.562 4.682 4.120 0.000 0.000 0.298 125 V C -0.102 175.980 176.094 -0.020 0.000 1.028 125 V CA -0.935 61.351 62.300 -0.025 0.000 0.860 125 V CB 1.446 33.257 31.823 -0.021 0.000 0.991 125 V HN 0.586 nan 8.190 nan 0.000 0.427 126 V N 3.949 123.851 119.914 -0.021 0.000 2.389 126 V HA 0.263 4.384 4.120 0.000 0.000 0.264 126 V C 0.590 176.679 176.094 -0.009 0.000 1.049 126 V CA 0.024 62.318 62.300 -0.009 0.000 0.932 126 V CB 1.245 33.069 31.823 0.002 0.000 1.011 126 V HN 1.012 nan 8.190 nan 0.000 0.475 127 S N 6.282 121.977 115.700 -0.008 0.000 2.790 127 S HA 0.460 4.930 4.470 0.000 0.000 0.202 127 S C -0.450 174.141 174.600 -0.016 0.000 1.383 127 S CA -0.469 57.723 58.200 -0.013 0.000 1.026 127 S CB 0.246 63.439 63.200 -0.012 0.000 1.253 127 S HN 0.551 nan 8.310 nan 0.000 0.489 128 L N 3.544 124.754 121.223 -0.022 0.000 2.361 128 L HA 0.378 4.718 4.340 0.000 0.000 0.278 128 L C -0.733 176.101 176.870 -0.060 0.000 1.113 128 L CA -0.032 54.784 54.840 -0.040 0.000 0.849 128 L CB 0.669 42.699 42.059 -0.048 0.000 1.155 128 L HN 0.361 nan 8.230 nan 0.000 0.452 129 V N 6.344 126.219 119.914 -0.064 0.000 2.409 129 V HA 0.471 4.591 4.120 0.000 0.000 0.291 129 V C 0.085 176.123 176.094 -0.093 0.000 1.020 129 V CA -0.500 61.762 62.300 -0.063 0.000 0.848 129 V CB 1.499 33.300 31.823 -0.036 0.000 0.990 129 V HN 0.747 nan 8.190 nan 0.000 0.430 130 M N 3.383 122.919 119.600 -0.106 0.000 2.456 130 M HA 0.646 5.126 4.480 0.000 0.000 0.324 130 M C -0.564 175.697 176.300 -0.065 0.000 1.124 130 M CA -0.175 55.053 55.300 -0.119 0.000 0.959 130 M CB 2.652 35.134 32.600 -0.197 0.000 1.692 130 M HN 0.681 nan 8.290 nan 0.000 0.444 131 T N 2.511 117.040 114.554 -0.043 0.000 2.909 131 T HA 0.528 4.878 4.350 0.000 0.000 0.299 131 T C -1.337 173.360 174.700 -0.004 0.000 1.073 131 T CA -0.673 61.416 62.100 -0.018 0.000 0.999 131 T CB 1.914 70.777 68.868 -0.009 0.000 1.098 131 T HN 0.603 nan 8.240 nan 0.000 0.477 132 L N 2.528 123.749 121.223 -0.003 0.000 2.262 132 L HA 0.581 4.921 4.340 0.000 0.000 0.288 132 L C 0.993 177.865 176.870 0.003 0.000 1.035 132 L CA 0.583 55.424 54.840 0.001 0.000 0.820 132 L CB 0.012 42.067 42.059 -0.008 0.000 1.204 132 L HN 1.003 nan 8.230 nan 0.000 0.424 133 G N 3.027 111.834 108.800 0.012 0.000 2.179 133 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 133 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 133 G C 0.471 175.377 174.900 0.010 0.000 1.010 133 G CA 0.692 45.798 45.100 0.011 0.000 0.736 133 G HN 1.806 nan 8.290 nan 0.000 0.513 134 S N -1.171 114.535 115.700 0.011 0.000 3.317 134 S HA -0.197 4.273 4.470 0.000 0.000 0.358 134 S C 0.281 174.883 174.600 0.003 0.000 0.945 134 S CA 1.828 60.032 58.200 0.007 0.000 1.279 134 S CB -1.142 62.063 63.200 0.009 0.000 0.905 134 S HN 0.760 nan 8.310 nan 0.000 0.507 135 D N 1.595 121.995 120.400 0.000 0.000 2.607 135 D HA 0.276 4.916 4.640 0.000 0.000 0.253 135 D C 1.473 177.771 176.300 -0.003 0.000 1.171 135 D CA -0.554 53.445 54.000 -0.002 0.000 1.084 135 D CB 0.205 41.004 40.800 -0.003 0.000 1.203 135 D HN 0.459 nan 8.370 nan 0.000 0.629 136 N N 0.282 118.979 118.700 -0.004 0.000 2.381 136 N HA -0.077 4.663 4.740 0.000 0.000 0.182 136 N C 0.155 175.662 175.510 -0.006 0.000 1.025 136 N CA 0.833 53.880 53.050 -0.005 0.000 0.888 136 N CB 0.519 39.004 38.487 -0.005 0.000 0.965 136 N HN 0.160 nan 8.380 nan 0.000 0.438 137 K N 1.247 121.643 120.400 -0.007 0.000 2.123 137 K HA 0.260 4.580 4.320 0.000 0.000 0.259 137 K C 0.287 176.880 176.600 -0.011 0.000 0.960 137 K CA -0.465 55.816 56.287 -0.009 0.000 0.872 137 K CB 1.623 34.118 32.500 -0.008 0.000 1.079 137 K HN 0.132 nan 8.250 nan 0.000 0.440 138 Q N -0.173 119.619 119.800 -0.014 0.000 2.685 138 Q HA 0.512 4.852 4.340 0.000 0.000 0.301 138 Q C -1.714 174.273 176.000 -0.022 0.000 0.924 138 Q CA -0.981 54.810 55.803 -0.020 0.000 0.755 138 Q CB 1.728 30.454 28.738 -0.021 0.000 1.470 138 Q HN 0.324 nan 8.270 nan 0.000 0.434 139 V N 0.250 120.145 119.914 -0.032 0.000 2.686 139 V HA 0.370 4.490 4.120 0.000 0.000 0.306 139 V C -1.325 174.744 176.094 -0.041 0.000 1.065 139 V CA -0.376 61.904 62.300 -0.033 0.000 0.894 139 V CB 1.919 33.723 31.823 -0.031 0.000 1.004 139 V HN 0.777 nan 8.190 nan 0.000 0.424 140 E N 5.320 125.501 120.200 -0.032 0.000 2.115 140 E HA 0.383 4.733 4.350 0.000 0.000 0.282 140 E C -0.903 175.680 176.600 -0.029 0.000 0.987 140 E CA -0.630 55.750 56.400 -0.032 0.000 0.797 140 E CB 1.148 30.833 29.700 -0.024 0.000 1.086 140 E HN 0.406 nan 8.360 nan 0.000 0.397 141 K N 3.376 123.756 120.400 -0.033 0.000 2.316 141 K HA 0.310 4.630 4.320 0.000 0.000 0.267 141 K C -0.625 175.963 176.600 -0.019 0.000 1.025 141 K CA -0.605 55.669 56.287 -0.023 0.000 0.896 141 K CB 0.929 33.418 32.500 -0.018 0.000 1.124 141 K HN 0.416 nan 8.250 nan 0.000 0.451 142 N N 3.530 122.219 118.700 -0.018 0.000 2.472 142 N HA 0.307 5.047 4.740 0.000 0.000 0.277 142 N C -0.267 175.230 175.510 -0.023 0.000 1.081 142 N CA -0.170 52.869 53.050 -0.019 0.000 0.973 142 N CB 1.288 39.764 38.487 -0.020 0.000 1.105 142 N HN 0.372 nan 8.380 nan 0.000 0.470 143 I N 1.369 121.923 120.570 -0.027 0.000 2.410 143 I HA 0.103 4.273 4.170 0.000 0.000 0.286 143 I C 0.313 176.397 176.117 -0.055 0.000 1.009 143 I CA -0.493 60.779 61.300 -0.047 0.000 1.111 143 I CB 1.667 39.636 38.000 -0.051 0.000 1.262 143 I HN 0.198 nan 8.210 nan 0.000 0.443 144 T N 5.776 120.294 114.554 -0.061 0.000 2.853 144 T HA 0.252 4.602 4.350 0.000 0.000 0.298 144 T C -0.010 174.641 174.700 -0.083 0.000 0.978 144 T CA -0.091 61.973 62.100 -0.060 0.000 1.152 144 T CB 0.506 69.344 68.868 -0.049 0.000 0.914 144 T HN 0.213 nan 8.240 nan 0.000 0.539 145 V N 4.970 124.840 119.914 -0.074 0.000 2.409 145 V HA 0.531 4.651 4.120 0.000 0.000 0.291 145 V C 0.471 176.522 176.094 -0.072 0.000 1.020 145 V CA -0.972 61.273 62.300 -0.091 0.000 0.848 145 V CB 1.550 33.315 31.823 -0.098 0.000 0.990 145 V HN 1.080 nan 8.190 nan 0.000 0.430 146 T N 1.812 116.327 114.554 -0.065 0.000 2.885 146 T HA 0.933 5.283 4.350 0.000 0.000 0.285 146 T C -0.373 174.302 174.700 -0.042 0.000 1.019 146 T CA -0.591 61.490 62.100 -0.032 0.000 1.010 146 T CB 2.254 71.117 68.868 -0.008 0.000 1.022 146 T HN 1.096 nan 8.240 nan 0.000 0.466 147 A N 1.159 123.976 122.820 -0.005 0.000 2.539 147 A HA 0.801 5.121 4.320 0.000 0.000 0.296 147 A C -0.423 177.274 177.584 0.189 0.000 1.073 147 A CA -0.887 51.174 52.037 0.040 0.000 0.700 147 A CB 1.953 20.824 19.000 -0.215 0.000 1.296 147 A HN 0.778 nan 8.150 nan 0.000 0.405 148 S N 0.258 116.085 115.700 0.211 0.000 2.498 148 S HA 0.524 4.994 4.470 0.000 0.000 0.317 148 S C -0.802 173.885 174.600 0.145 0.000 1.090 148 S CA -0.335 57.979 58.200 0.190 0.000 1.089 148 S CB 1.054 64.332 63.200 0.130 0.000 0.997 148 S HN 0.696 nan 8.310 nan 0.000 0.470 149 V N 4.799 124.767 119.914 0.090 0.000 2.320 149 V HA 0.220 4.340 4.120 0.000 0.000 0.265 149 V C -0.010 176.080 176.094 -0.006 0.000 1.048 149 V CA -0.817 61.388 62.300 -0.158 0.000 0.865 149 V CB 0.759 32.436 31.823 -0.244 0.000 1.043 149 V HN 0.767 nan 8.190 nan 0.000 0.474 150 D N 7.032 127.466 120.400 0.057 0.000 2.455 150 D HA 0.186 4.826 4.640 0.000 0.000 0.241 150 D C -2.347 173.990 176.300 0.062 0.000 1.138 150 D CA -0.395 53.652 54.000 0.078 0.000 0.877 150 D CB 0.779 41.646 40.800 0.111 0.000 1.187 150 D HN 0.351 nan 8.370 nan 0.000 0.451 151 P HA 0.168 nan 4.420 nan 0.000 0.265 151 P C -0.829 176.497 177.300 0.044 0.000 1.193 151 P CA 0.088 63.209 63.100 0.035 0.000 0.765 151 P CB 0.483 32.198 31.700 0.025 0.000 0.823 152 V N 4.242 124.184 119.914 0.045 0.000 2.789 152 V HA 0.697 4.817 4.120 0.000 0.000 0.311 152 V C -0.752 175.372 176.094 0.050 0.000 1.073 152 V CA -1.036 61.293 62.300 0.048 0.000 0.921 152 V CB 1.987 33.845 31.823 0.059 0.000 1.009 152 V HN 0.480 nan 8.190 nan 0.000 0.426 153 I N 2.600 123.196 120.570 0.044 0.000 2.571 153 I HA 0.682 4.853 4.170 0.000 0.000 0.289 153 I C -0.892 175.250 176.117 0.041 0.000 1.115 153 I CA -0.237 61.096 61.300 0.054 0.000 1.045 153 I CB 1.810 39.835 38.000 0.041 0.000 1.238 153 I HN 0.839 nan 8.210 nan 0.000 0.424 154 E N 6.688 126.928 120.200 0.067 0.000 2.248 154 E HA 0.425 4.775 4.350 0.000 0.000 0.267 154 E C -1.622 175.020 176.600 0.070 0.000 0.877 154 E CA -0.944 55.477 56.400 0.035 0.000 0.759 154 E CB 3.250 32.942 29.700 -0.014 0.000 1.182 154 E HN 0.368 nan 8.360 nan 0.000 0.418 155 L N 4.176 125.414 121.223 0.025 0.000 2.298 155 L HA 0.479 4.819 4.340 0.000 0.000 0.284 155 L C -1.680 175.221 176.870 0.052 0.000 1.013 155 L CA -0.169 54.700 54.840 0.047 0.000 0.824 155 L CB 0.576 42.606 42.059 -0.047 0.000 1.221 155 L HN 0.503 nan 8.230 nan 0.000 0.418 156 L N 3.298 124.586 121.223 0.109 0.000 2.301 156 L HA 0.533 4.873 4.340 0.000 0.000 0.264 156 L C -0.016 176.923 176.870 0.115 0.000 1.016 156 L CA -0.934 53.953 54.840 0.077 0.000 0.821 156 L CB 1.850 43.920 42.059 0.018 0.000 1.346 156 L HN 0.550 nan 8.230 nan 0.000 0.429 157 Q N 0.071 119.924 119.800 0.088 0.000 2.432 157 Q HA 0.089 4.429 4.340 0.000 0.000 0.264 157 Q C 0.882 176.939 176.000 0.095 0.000 1.035 157 Q CA 0.351 56.208 55.803 0.089 0.000 0.908 157 Q CB 0.866 29.646 28.738 0.070 0.000 1.280 157 Q HN 0.798 nan 8.270 nan 0.000 0.455 158 A N 2.267 125.132 122.820 0.075 0.000 1.972 158 A HA -0.206 4.114 4.320 0.000 0.000 0.219 158 A C 1.337 178.962 177.584 0.069 0.000 1.169 158 A CA 1.926 54.003 52.037 0.067 0.000 0.635 158 A CB -0.361 18.656 19.000 0.028 0.000 0.810 158 A HN 0.880 nan 8.150 nan 0.000 0.446 159 D N -2.224 118.210 120.400 0.056 0.000 2.349 159 D HA 0.242 4.882 4.640 0.000 0.000 0.224 159 D C 1.203 177.536 176.300 0.054 0.000 1.029 159 D CA 1.054 55.083 54.000 0.048 0.000 0.879 159 D CB -0.539 40.281 40.800 0.033 0.000 0.906 159 D HN 0.803 nan 8.370 nan 0.000 0.528 160 G N 0.008 108.848 108.800 0.066 0.000 2.195 160 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 160 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 160 G C 0.054 174.959 174.900 0.007 0.000 0.984 160 G CA -0.062 45.061 45.100 0.038 0.000 0.633 160 G HN 0.514 nan 8.290 nan 0.000 0.525 161 N N 1.001 119.714 118.700 0.022 0.000 2.344 161 N HA 0.428 5.168 4.740 0.000 0.000 0.236 161 N C 0.867 176.386 175.510 0.016 0.000 1.279 161 N CA 0.150 53.210 53.050 0.018 0.000 0.882 161 N CB 0.430 38.935 38.487 0.030 0.000 1.110 161 N HN 0.695 nan 8.380 nan 0.000 0.436 162 A N 1.614 124.439 122.820 0.009 0.000 2.425 162 A HA 0.147 4.467 4.320 0.000 0.000 0.242 162 A C 0.450 178.052 177.584 0.031 0.000 1.077 162 A CA -0.340 51.703 52.037 0.010 0.000 0.781 162 A CB 0.086 19.086 19.000 0.001 0.000 1.020 162 A HN 0.562 nan 8.150 nan 0.000 0.494 163 L N 1.631 122.876 121.223 0.036 0.000 2.506 163 L HA 0.124 4.465 4.340 0.000 0.000 0.281 163 L C -1.779 175.115 176.870 0.039 0.000 1.228 163 L CA -1.143 53.730 54.840 0.056 0.000 0.850 163 L CB 0.029 42.117 42.059 0.049 0.000 1.110 163 L HN 0.511 nan 8.230 nan 0.000 0.496 164 P HA 0.032 nan 4.420 nan 0.000 0.271 164 P C 0.362 177.648 177.300 -0.023 0.000 1.216 164 P CA -0.286 62.819 63.100 0.010 0.000 0.776 164 P CB 0.810 32.509 31.700 -0.002 0.000 0.881 165 S N 1.611 117.295 115.700 -0.026 0.000 2.474 165 S HA 0.165 4.635 4.470 0.000 0.000 0.235 165 S C 0.707 175.273 174.600 -0.057 0.000 0.997 165 S CA 0.496 58.675 58.200 -0.035 0.000 0.949 165 S CB -0.334 62.851 63.200 -0.025 0.000 0.766 165 S HN 0.628 nan 8.310 nan 0.000 0.517 166 A N -0.121 122.651 122.820 -0.080 0.000 2.547 166 A HA 0.719 5.039 4.320 0.000 0.000 0.297 166 A C -1.288 176.195 177.584 -0.167 0.000 1.056 166 A CA -0.611 51.366 52.037 -0.099 0.000 0.688 166 A CB 1.858 20.823 19.000 -0.058 0.000 1.282 166 A HN 0.442 nan 8.150 nan 0.000 0.400 167 V N 2.169 121.964 119.914 -0.199 0.000 2.711 167 V HA 0.450 4.570 4.120 0.000 0.000 0.304 167 V C -0.549 175.454 176.094 -0.151 0.000 1.097 167 V CA -0.639 61.470 62.300 -0.318 0.000 0.906 167 V CB 2.150 33.614 31.823 -0.598 0.000 1.015 167 V HN 0.858 nan 8.190 nan 0.000 0.427 168 K N 5.152 125.506 120.400 -0.077 0.000 2.307 168 K HA 0.628 4.949 4.320 0.000 0.000 0.263 168 K C -1.283 175.363 176.600 0.076 0.000 0.973 168 K CA -0.593 55.704 56.287 0.015 0.000 0.846 168 K CB 1.295 33.819 32.500 0.040 0.000 1.100 168 K HN 0.571 nan 8.250 nan 0.000 0.438 169 L N 3.514 124.805 121.223 0.114 0.000 2.264 169 L HA 0.383 4.723 4.340 0.000 0.000 0.289 169 L C 0.330 177.387 176.870 0.312 0.000 1.044 169 L CA -0.712 54.254 54.840 0.210 0.000 0.807 169 L CB 1.548 43.712 42.059 0.175 0.000 1.192 169 L HN 0.674 nan 8.230 nan 0.000 0.425 170 A N 3.655 126.627 122.820 0.254 0.000 2.340 170 A HA 0.329 4.649 4.320 0.000 0.000 0.268 170 A C -1.115 176.583 177.584 0.191 0.000 1.100 170 A CA -0.125 52.028 52.037 0.194 0.000 0.803 170 A CB 0.357 19.420 19.000 0.105 0.000 1.043 170 A HN 0.610 nan 8.150 nan 0.000 0.488 171 Y N 1.936 122.179 120.300 -0.096 0.000 2.360 171 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 171 Y C 0.388 176.144 175.900 -0.241 0.000 1.039 171 Y CA -0.385 57.475 58.100 -0.400 0.000 1.109 171 Y CB 1.646 39.747 38.460 -0.597 0.000 1.201 171 Y HN 0.583 nan 8.280 nan 0.000 0.458 172 S N 7.621 122.779 115.700 -0.904 0.000 2.420 172 S HA 0.386 4.857 4.470 0.000 0.000 0.313 172 S C -2.164 171.841 174.600 -0.992 0.000 1.079 172 S CA -1.719 56.075 58.200 -0.677 0.000 1.104 172 S CB 0.982 63.935 63.200 -0.411 0.000 0.969 172 S HN 0.641 nan 8.310 nan 0.000 0.471 173 P HA 0.125 nan 4.420 nan 0.000 0.229 173 P C 1.000 178.190 177.300 -0.183 0.000 1.160 173 P CA 0.523 63.451 63.100 -0.287 0.000 0.777 173 P CB 0.155 31.841 31.700 -0.023 0.000 0.814 174 A N 0.270 122.978 122.820 -0.187 0.000 1.878 174 A HA -0.067 4.253 4.320 0.000 0.000 0.213 174 A C 2.211 179.734 177.584 -0.103 0.000 1.192 174 A CA 1.782 53.762 52.037 -0.094 0.000 0.619 174 A CB -1.229 17.733 19.000 -0.063 0.000 0.837 174 A HN 0.289 nan 8.150 nan 0.000 0.446 175 S N -1.143 114.463 115.700 -0.158 0.000 2.528 175 S HA 0.111 4.581 4.470 0.000 0.000 0.219 175 S C 0.617 175.133 174.600 -0.141 0.000 0.985 175 S CA 0.612 58.737 58.200 -0.125 0.000 0.914 175 S CB -0.284 62.848 63.200 -0.114 0.000 0.776 175 S HN 0.492 nan 8.310 nan 0.000 0.526 176 K N 1.496 121.746 120.400 -0.250 0.000 3.117 176 K HA -0.137 4.183 4.320 0.000 0.000 0.269 176 K C -0.327 176.196 176.600 -0.128 0.000 1.098 176 K CA 0.965 57.139 56.287 -0.189 0.000 0.785 176 K CB -2.790 29.730 32.500 0.034 0.000 1.242 176 K HN 0.772 nan 8.250 nan 0.000 0.491 177 T N -2.610 111.730 114.554 -0.356 0.000 2.907 177 T HA 0.731 5.081 4.350 0.000 0.000 0.290 177 T C -0.175 174.369 174.700 -0.261 0.000 1.066 177 T CA -0.977 61.049 62.100 -0.125 0.000 1.012 177 T CB 1.159 70.004 68.868 -0.038 0.000 1.184 177 T HN 0.069 nan 8.240 nan 0.000 0.522 178 F N 0.868 120.849 119.950 0.052 0.000 2.399 178 F HA 0.562 5.089 4.527 0.000 0.000 0.334 178 F C 0.745 176.558 175.800 0.022 0.000 1.097 178 F CA -0.968 57.072 58.000 0.066 0.000 1.076 178 F CB 1.247 40.303 39.000 0.093 0.000 1.162 178 F HN 0.649 nan 8.300 nan 0.000 0.495 179 E N 1.599 121.916 120.200 0.195 0.000 2.290 179 E HA 0.200 4.550 4.350 0.000 0.000 0.277 179 E C -0.780 175.921 176.600 0.168 0.000 1.035 179 E CA -0.187 56.290 56.400 0.128 0.000 0.873 179 E CB 0.614 30.363 29.700 0.083 0.000 1.029 179 E HN 0.503 nan 8.360 nan 0.000 0.419 180 S N 4.073 119.847 115.700 0.124 0.000 2.549 180 S HA 0.026 4.496 4.470 0.000 0.000 0.283 180 S C -0.559 174.128 174.600 0.145 0.000 1.320 180 S CA -0.409 57.866 58.200 0.125 0.000 1.058 180 S CB 0.044 63.291 63.200 0.080 0.000 0.882 180 S HN 0.554 nan 8.310 nan 0.000 0.498 181 Y N 3.478 123.807 120.300 0.047 0.000 2.377 181 Y HA 0.335 4.885 4.550 0.000 0.000 0.330 181 Y C 0.379 176.301 175.900 0.037 0.000 1.108 181 Y CA -0.059 58.065 58.100 0.041 0.000 1.308 181 Y CB 0.419 38.902 38.460 0.038 0.000 1.216 181 Y HN 0.541 nan 8.280 nan 0.000 0.518 182 R N 4.803 124.958 120.500 -0.575 0.000 2.621 182 R HA 0.736 5.076 4.340 0.000 0.000 0.292 182 R C -1.833 174.050 176.300 -0.695 0.000 0.969 182 R CA -1.160 54.662 56.100 -0.464 0.000 0.887 182 R CB 2.401 32.568 30.300 -0.221 0.000 1.180 182 R HN 0.549 nan 8.270 nan 0.000 0.450 183 V N 4.295 123.966 119.914 -0.404 0.000 2.851 183 V HA 0.392 4.512 4.120 0.000 0.000 0.307 183 V C -1.052 175.000 176.094 -0.070 0.000 1.129 183 V CA -0.902 61.266 62.300 -0.221 0.000 0.932 183 V CB 2.357 34.114 31.823 -0.110 0.000 1.024 183 V HN 0.672 nan 8.190 nan 0.000 0.426 184 M N 4.989 124.558 119.600 -0.052 0.000 2.188 184 M HA 0.409 4.889 4.480 0.000 0.000 0.354 184 M C 0.200 176.520 176.300 0.033 0.000 1.342 184 M CA 0.300 55.584 55.300 -0.028 0.000 1.117 184 M CB 0.480 33.056 32.600 -0.039 0.000 1.670 184 M HN 0.905 nan 8.290 nan 0.000 0.466 185 T N 1.760 116.350 114.554 0.060 0.000 2.907 185 T HA 0.760 5.110 4.350 0.000 0.000 0.292 185 T C -0.644 174.136 174.700 0.134 0.000 1.043 185 T CA -0.955 61.236 62.100 0.151 0.000 1.003 185 T CB 2.318 71.376 68.868 0.317 0.000 1.084 185 T HN 0.628 nan 8.240 nan 0.000 0.483 186 Q N 0.790 120.696 119.800 0.177 0.000 2.372 186 Q HA 0.573 4.914 4.340 0.000 0.000 0.273 186 Q C -1.068 175.078 176.000 0.245 0.000 1.078 186 Q CA -1.183 54.713 55.803 0.154 0.000 0.806 186 Q CB 3.049 31.831 28.738 0.075 0.000 1.332 186 Q HN 0.740 nan 8.270 nan 0.000 0.435 187 V N 2.952 122.991 119.914 0.209 0.000 2.432 187 V HA 0.231 4.351 4.120 0.000 0.000 0.271 187 V C -0.776 175.458 176.094 0.235 0.000 1.046 187 V CA -0.014 62.427 62.300 0.234 0.000 0.945 187 V CB 0.379 32.332 31.823 0.217 0.000 0.992 187 V HN 0.720 nan 8.190 nan 0.000 0.471 188 H N 4.619 123.772 119.070 0.138 0.000 2.519 188 H HA 0.487 5.043 4.556 0.000 0.000 0.316 188 H C -0.190 175.202 175.328 0.106 0.000 1.065 188 H CA -0.240 55.885 56.048 0.129 0.000 1.264 188 H CB 1.842 31.653 29.762 0.081 0.000 1.413 188 H HN 0.780 nan 8.280 nan 0.000 0.465 189 T N 1.690 116.354 114.554 0.183 0.000 2.900 189 T HA 0.038 4.388 4.350 0.000 0.000 0.303 189 T C 0.779 175.479 174.700 -0.001 0.000 1.142 189 T CA -0.903 61.244 62.100 0.078 0.000 1.007 189 T CB 0.910 69.814 68.868 0.061 0.000 1.156 189 T HN 0.775 nan 8.240 nan 0.000 0.490 190 N N 1.629 120.333 118.700 0.006 0.000 2.353 190 N HA 0.084 4.824 4.740 0.000 0.000 0.185 190 N C -0.077 175.401 175.510 -0.054 0.000 1.098 190 N CA 0.094 53.133 53.050 -0.019 0.000 0.872 190 N CB 0.250 38.750 38.487 0.021 0.000 0.970 190 N HN 0.421 nan 8.380 nan 0.000 0.467 191 D N 0.261 120.623 120.400 -0.063 0.000 2.772 191 D HA 0.410 5.050 4.640 0.000 0.000 0.273 191 D C 0.203 176.425 176.300 -0.130 0.000 1.233 191 D CA -0.393 53.565 54.000 -0.069 0.000 0.984 191 D CB 0.531 41.317 40.800 -0.023 0.000 1.000 191 D HN 0.279 nan 8.370 nan 0.000 0.514 192 A N 0.928 123.602 122.820 -0.243 0.000 2.251 192 A HA -0.003 4.317 4.320 0.000 0.000 0.209 192 A C 1.861 179.274 177.584 -0.284 0.000 1.187 192 A CA 0.837 52.549 52.037 -0.542 0.000 0.823 192 A CB -0.180 18.386 19.000 -0.722 0.000 0.846 192 A HN 0.408 nan 8.150 nan 0.000 0.486 193 T N -2.868 111.623 114.554 -0.104 0.000 3.057 193 T HA 0.139 4.489 4.350 0.000 0.000 0.254 193 T C 0.762 175.487 174.700 0.041 0.000 1.094 193 T CA -0.040 62.056 62.100 -0.007 0.000 1.088 193 T CB 0.031 68.890 68.868 -0.014 0.000 0.934 193 T HN 0.082 nan 8.240 nan 0.000 0.497 194 K N 2.299 122.722 120.400 0.037 0.000 2.237 194 K HA 0.347 4.667 4.320 0.000 0.000 0.270 194 K C 0.009 176.684 176.600 0.125 0.000 1.015 194 K CA -0.272 56.054 56.287 0.066 0.000 0.949 194 K CB 0.821 33.349 32.500 0.046 0.000 0.976 194 K HN 0.262 nan 8.250 nan 0.000 0.472 195 K N 0.692 121.162 120.400 0.117 0.000 2.524 195 K HA 0.021 4.341 4.320 0.000 0.000 0.279 195 K C -0.249 176.449 176.600 0.163 0.000 0.993 195 K CA 0.061 56.437 56.287 0.149 0.000 1.030 195 K CB 0.290 32.859 32.500 0.114 0.000 0.891 195 K HN 0.183 nan 8.250 nan 0.000 0.488 196 V N 5.685 125.732 119.914 0.223 0.000 2.383 196 V HA 0.256 4.377 4.120 0.000 0.000 0.275 196 V C 0.093 176.335 176.094 0.246 0.000 1.036 196 V CA -0.547 61.869 62.300 0.193 0.000 0.889 196 V CB 0.612 32.544 31.823 0.181 0.000 0.985 196 V HN 0.563 nan 8.190 nan 0.000 0.459 197 I N 5.680 126.337 120.570 0.145 0.000 2.321 197 I HA 0.454 4.625 4.170 0.000 0.000 0.291 197 I C -0.580 175.590 176.117 0.089 0.000 0.998 197 I CA -0.508 60.879 61.300 0.145 0.000 1.227 197 I CB 1.730 39.781 38.000 0.085 0.000 1.368 197 I HN 0.281 nan 8.210 nan 0.000 0.466 198 V N 7.317 127.327 119.914 0.160 0.000 2.483 198 V HA 0.495 4.615 4.120 0.000 0.000 0.297 198 V C -0.207 175.944 176.094 0.095 0.000 1.027 198 V CA -0.659 61.681 62.300 0.068 0.000 0.855 198 V CB 1.562 33.423 31.823 0.065 0.000 0.995 198 V HN 0.803 nan 8.190 nan 0.000 0.424 199 K N 4.647 125.061 120.400 0.024 0.000 2.495 199 K HA 0.805 5.125 4.320 0.000 0.000 0.268 199 K C -1.637 174.965 176.600 0.004 0.000 1.008 199 K CA -1.078 55.227 56.287 0.030 0.000 0.882 199 K CB 2.367 34.883 32.500 0.026 0.000 1.443 199 K HN 0.422 nan 8.250 nan 0.000 0.447 200 L N 1.474 122.705 121.223 0.014 0.000 2.312 200 L HA 0.402 4.742 4.340 0.000 0.000 0.281 200 L C 1.131 178.001 176.870 0.000 0.000 1.070 200 L CA -0.616 54.226 54.840 0.003 0.000 0.805 200 L CB 1.584 43.650 42.059 0.011 0.000 1.174 200 L HN 1.015 nan 8.230 nan 0.000 0.434 201 A N 1.859 124.675 122.820 -0.007 0.000 2.016 201 A HA 0.022 4.342 4.320 0.000 0.000 0.217 201 A C 0.497 178.079 177.584 -0.003 0.000 1.162 201 A CA 0.910 52.943 52.037 -0.007 0.000 0.662 201 A CB -0.122 18.872 19.000 -0.011 0.000 0.812 201 A HN 0.780 nan 8.150 nan 0.000 0.450 202 D N -1.544 118.854 120.400 -0.003 0.000 2.601 202 D HA 0.316 4.956 4.640 0.000 0.000 0.230 202 D C -1.112 175.188 176.300 0.000 0.000 1.106 202 D CA -0.246 53.753 54.000 -0.002 0.000 0.873 202 D CB 1.342 42.139 40.800 -0.004 0.000 1.515 202 D HN -0.106 nan 8.370 nan 0.000 0.468 203 T N 3.149 117.704 114.554 0.002 0.000 2.752 203 T HA 0.285 4.635 4.350 0.000 0.000 0.295 203 T C -2.024 172.675 174.700 -0.001 0.000 0.923 203 T CA -0.803 61.298 62.100 0.003 0.000 1.112 203 T CB 0.519 69.390 68.868 0.005 0.000 0.884 203 T HN 0.135 nan 8.240 nan 0.000 0.525 204 P HA 0.323 nan 4.420 nan 0.000 0.284 204 P C -0.847 176.443 177.300 -0.017 0.000 1.253 204 P CA -0.669 62.424 63.100 -0.011 0.000 0.800 204 P CB 0.964 32.655 31.700 -0.014 0.000 0.961 205 Q N 1.735 121.525 119.800 -0.016 0.000 2.372 205 Q HA 0.427 4.767 4.340 0.000 0.000 0.273 205 Q C -0.442 175.550 176.000 -0.012 0.000 1.078 205 Q CA -0.829 54.965 55.803 -0.015 0.000 0.806 205 Q CB 2.585 31.327 28.738 0.006 0.000 1.332 205 Q HN 0.499 nan 8.270 nan 0.000 0.435 206 L N 2.153 123.357 121.223 -0.031 0.000 2.315 206 L HA 0.288 4.628 4.340 0.000 0.000 0.283 206 L C 0.076 177.060 176.870 0.190 0.000 1.089 206 L CA 0.158 55.020 54.840 0.036 0.000 0.833 206 L CB 0.494 42.492 42.059 -0.100 0.000 1.170 206 L HN 0.417 nan 8.230 nan 0.000 0.442 207 T N 1.507 116.167 114.554 0.176 0.000 2.824 207 T HA 0.101 4.451 4.350 0.000 0.000 0.280 207 T C -0.192 174.512 174.700 0.007 0.000 0.995 207 T CA -0.597 61.583 62.100 0.133 0.000 1.009 207 T CB 1.386 70.277 68.868 0.038 0.000 0.955 207 T HN 0.415 nan 8.240 nan 0.000 0.452 208 D N 2.266 122.523 120.400 -0.240 0.000 2.581 208 D HA -0.068 4.572 4.640 0.000 0.000 0.238 208 D C 1.175 177.328 176.300 -0.246 0.000 1.145 208 D CA 0.187 53.869 54.000 -0.531 0.000 0.866 208 D CB 0.675 41.208 40.800 -0.447 0.000 1.151 208 D HN 0.218 nan 8.370 nan 0.000 0.500 209 V N 4.424 124.201 119.914 -0.228 0.000 2.720 209 V HA -0.183 3.938 4.120 0.000 0.000 0.256 209 V C 1.929 177.966 176.094 -0.095 0.000 1.082 209 V CA 1.390 63.619 62.300 -0.118 0.000 1.101 209 V CB -0.213 31.555 31.823 -0.092 0.000 0.693 209 V HN 0.593 nan 8.190 nan 0.000 0.479 210 L N -0.794 120.361 121.223 -0.115 0.000 2.766 210 L HA 0.357 4.697 4.340 0.000 0.000 0.242 210 L C 0.534 177.360 176.870 -0.074 0.000 1.136 210 L CA 0.105 54.896 54.840 -0.082 0.000 0.933 210 L CB 0.391 42.405 42.059 -0.075 0.000 1.241 210 L HN 0.246 nan 8.230 nan 0.000 0.522 211 N N -0.410 118.236 118.700 -0.090 0.000 2.549 211 N HA 0.038 4.778 4.740 0.000 0.000 0.290 211 N C 0.703 176.180 175.510 -0.055 0.000 1.122 211 N CA 0.331 53.342 53.050 -0.065 0.000 0.885 211 N CB 1.663 40.111 38.487 -0.065 0.000 1.455 211 N HN -0.027 nan 8.380 nan 0.000 0.521 212 S N 1.463 117.143 115.700 -0.033 0.000 2.399 212 S HA -0.180 4.290 4.470 0.000 0.000 0.231 212 S C 1.771 176.369 174.600 -0.003 0.000 1.022 212 S CA 1.995 60.184 58.200 -0.018 0.000 0.983 212 S CB -0.614 62.579 63.200 -0.012 0.000 0.803 212 S HN 0.676 nan 8.310 nan 0.000 0.480 213 T N -0.391 114.161 114.554 -0.002 0.000 2.995 213 T HA 0.141 4.491 4.350 0.000 0.000 0.269 213 T C 0.618 175.334 174.700 0.026 0.000 1.091 213 T CA 0.444 62.550 62.100 0.010 0.000 1.128 213 T CB -0.649 68.223 68.868 0.007 0.000 0.891 213 T HN 0.209 nan 8.240 nan 0.000 0.492 214 V N 3.807 123.737 119.914 0.026 0.000 2.353 214 V HA 0.381 4.501 4.120 0.000 0.000 0.264 214 V C -0.174 176.008 176.094 0.146 0.000 1.049 214 V CA -0.720 61.622 62.300 0.071 0.000 0.896 214 V CB 0.104 31.948 31.823 0.034 0.000 1.025 214 V HN 0.671 nan 8.190 nan 0.000 0.475 215 Q N 4.895 124.789 119.800 0.157 0.000 2.416 215 Q HA 0.828 5.168 4.340 0.000 0.000 0.281 215 Q C -1.544 174.509 176.000 0.089 0.000 1.067 215 Q CA -1.039 54.860 55.803 0.159 0.000 0.809 215 Q CB 2.994 31.783 28.738 0.086 0.000 1.418 215 Q HN 0.541 nan 8.270 nan 0.000 0.411 216 M N 1.875 121.485 119.600 0.018 0.000 2.464 216 M HA 0.504 4.984 4.480 0.000 0.000 0.308 216 M C -2.568 173.682 176.300 -0.083 0.000 1.127 216 M CA -2.199 53.058 55.300 -0.073 0.000 0.913 216 M CB 2.686 35.161 32.600 -0.208 0.000 1.689 216 M HN 0.443 nan 8.290 nan 0.000 0.445 217 P HA 0.247 nan 4.420 nan 0.000 0.276 217 P C -1.026 176.223 177.300 -0.086 0.000 1.230 217 P CA 0.128 63.198 63.100 -0.050 0.000 0.776 217 P CB 0.526 32.213 31.700 -0.022 0.000 0.888 218 I N 2.515 123.043 120.570 -0.071 0.000 2.342 218 I HA 0.116 4.287 4.170 0.000 0.000 0.291 218 I C 0.900 177.001 176.117 -0.027 0.000 1.010 218 I CA -0.218 61.039 61.300 -0.073 0.000 1.308 218 I CB 0.978 38.938 38.000 -0.067 0.000 1.400 218 I HN 0.335 nan 8.210 nan 0.000 0.488 219 S N 6.075 121.766 115.700 -0.014 0.000 2.508 219 S HA 0.732 5.202 4.470 0.000 0.000 0.284 219 S C -0.525 174.099 174.600 0.040 0.000 1.192 219 S CA -0.730 57.481 58.200 0.018 0.000 1.070 219 S CB 1.743 64.958 63.200 0.026 0.000 1.004 219 S HN 0.311 nan 8.310 nan 0.000 0.493 220 V N 2.309 122.259 119.914 0.059 0.000 2.577 220 V HA 0.760 4.881 4.120 0.000 0.000 0.303 220 V C -0.176 175.991 176.094 0.121 0.000 1.042 220 V CA -0.630 61.724 62.300 0.090 0.000 0.872 220 V CB 1.443 33.315 31.823 0.082 0.000 0.998 220 V HN 1.093 nan 8.190 nan 0.000 0.423 221 S N 3.900 119.687 115.700 0.146 0.000 2.521 221 S HA 0.791 5.261 4.470 0.000 0.000 0.295 221 S C -1.627 173.125 174.600 0.254 0.000 1.098 221 S CA -0.587 57.721 58.200 0.180 0.000 0.999 221 S CB 1.886 65.158 63.200 0.120 0.000 1.034 221 S HN 0.810 nan 8.310 nan 0.000 0.483 222 W N 2.982 124.332 121.300 0.083 0.000 2.739 222 W HA 0.573 5.233 4.660 0.000 0.000 0.331 222 W C 0.681 177.226 176.519 0.043 0.000 1.049 222 W CA 0.361 57.718 57.345 0.019 0.000 1.234 222 W CB 1.469 30.899 29.460 -0.050 0.000 1.404 222 W HN 1.595 nan 8.180 nan 0.000 0.477 223 G N 3.442 111.791 108.800 -0.752 0.000 2.305 223 G HA2 0.095 4.056 3.960 0.000 0.000 0.287 223 G HA3 0.095 4.056 3.960 0.000 0.000 0.287 223 G C 1.007 175.846 174.900 -0.101 0.000 1.036 223 G CA 1.211 45.920 45.100 -0.651 0.000 0.887 223 G HN 2.174 nan 8.290 nan 0.000 0.505 224 G N -2.378 106.390 108.800 -0.054 0.000 2.217 224 G HA2 -0.197 3.763 3.960 0.000 0.000 0.246 224 G HA3 -0.197 3.763 3.960 0.000 0.000 0.246 224 G C 0.219 175.167 174.900 0.081 0.000 0.990 224 G CA 0.996 46.105 45.100 0.015 0.000 0.627 224 G HN 1.228 nan 8.290 nan 0.000 0.522 225 Q N 0.371 120.281 119.800 0.184 0.000 2.316 225 Q HA 0.611 4.951 4.340 0.000 0.000 0.264 225 Q C 0.211 176.327 176.000 0.193 0.000 0.987 225 Q CA -0.720 55.188 55.803 0.173 0.000 0.852 225 Q CB 2.252 31.082 28.738 0.155 0.000 1.287 225 Q HN 0.237 nan 8.270 nan 0.000 0.448 226 V N 3.967 123.951 119.914 0.118 0.000 2.529 226 V HA 0.056 4.176 4.120 0.000 0.000 0.292 226 V C 0.511 176.677 176.094 0.121 0.000 1.028 226 V CA 0.158 62.522 62.300 0.106 0.000 1.074 226 V CB -0.036 31.825 31.823 0.064 0.000 0.958 226 V HN 0.524 nan 8.190 nan 0.000 0.481 227 L N 5.748 127.051 121.223 0.134 0.000 2.357 227 L HA 0.657 4.997 4.340 0.000 0.000 0.273 227 L C 0.454 177.370 176.870 0.078 0.000 1.080 227 L CA 0.058 54.974 54.840 0.127 0.000 0.803 227 L CB 1.632 43.776 42.059 0.142 0.000 1.174 227 L HN 0.848 nan 8.230 nan 0.000 0.443 228 S N -1.588 114.151 115.700 0.064 0.000 2.806 228 S HA 0.334 4.805 4.470 0.000 0.000 0.306 228 S C 0.624 175.245 174.600 0.034 0.000 1.167 228 S CA -0.015 58.210 58.200 0.041 0.000 0.847 228 S CB 1.362 64.581 63.200 0.033 0.000 1.216 228 S HN 0.668 nan 8.310 nan 0.000 0.532 229 T N -1.160 113.408 114.554 0.023 0.000 3.035 229 T HA 0.094 4.445 4.350 0.000 0.000 0.268 229 T C 0.713 175.424 174.700 0.018 0.000 1.109 229 T CA 0.941 63.051 62.100 0.017 0.000 1.119 229 T CB -0.903 67.972 68.868 0.012 0.000 0.900 229 T HN 0.621 nan 8.240 nan 0.000 0.503 230 T N 3.215 117.781 114.554 0.021 0.000 2.814 230 T HA 0.581 4.931 4.350 0.000 0.000 0.297 230 T C 0.444 175.162 174.700 0.030 0.000 0.956 230 T CA -0.437 61.675 62.100 0.020 0.000 1.123 230 T CB 0.767 69.644 68.868 0.015 0.000 0.902 230 T HN 0.542 nan 8.240 nan 0.000 0.528 231 A N 4.491 127.329 122.820 0.030 0.000 2.477 231 A HA 0.347 4.667 4.320 0.000 0.000 0.246 231 A C 0.386 177.995 177.584 0.043 0.000 1.078 231 A CA -0.064 52.000 52.037 0.045 0.000 0.770 231 A CB 0.139 19.163 19.000 0.041 0.000 1.011 231 A HN 0.800 nan 8.150 nan 0.000 0.494 232 K N 1.676 122.120 120.400 0.074 0.000 2.221 232 K HA 0.361 4.681 4.320 0.000 0.000 0.258 232 K C -0.590 176.033 176.600 0.039 0.000 0.944 232 K CA -0.363 55.931 56.287 0.012 0.000 0.823 232 K CB 1.874 34.359 32.500 -0.026 0.000 1.113 232 K HN 0.805 nan 8.250 nan 0.000 0.431 233 E N 2.134 122.291 120.200 -0.070 0.000 2.249 233 E HA 0.251 4.602 4.350 0.000 0.000 0.280 233 E C -1.073 175.440 176.600 -0.144 0.000 1.016 233 E CA -0.422 55.983 56.400 0.009 0.000 0.830 233 E CB 0.830 30.534 29.700 0.007 0.000 1.081 233 E HN 0.259 nan 8.360 nan 0.000 0.395 234 F N 2.257 122.272 119.950 0.108 0.000 2.460 234 F HA 0.173 4.701 4.527 0.000 0.000 0.341 234 F C 0.471 176.331 175.800 0.100 0.000 1.130 234 F CA -1.031 57.039 58.000 0.115 0.000 0.962 234 F CB 1.173 40.289 39.000 0.194 0.000 1.171 234 F HN 0.164 nan 8.300 nan 0.000 0.436 235 E N 1.646 121.963 120.200 0.195 0.000 2.452 235 E HA 0.061 4.411 4.350 0.000 0.000 0.261 235 E C 0.962 177.673 176.600 0.186 0.000 0.987 235 E CA 0.215 56.708 56.400 0.154 0.000 0.926 235 E CB 0.912 30.668 29.700 0.093 0.000 0.934 235 E HN 0.764 nan 8.360 nan 0.000 0.452 236 A N 3.504 126.447 122.820 0.205 0.000 1.908 236 A HA -0.191 4.129 4.320 0.000 0.000 0.218 236 A C 2.097 179.823 177.584 0.237 0.000 1.181 236 A CA 2.073 54.293 52.037 0.304 0.000 0.627 236 A CB -0.443 18.751 19.000 0.324 0.000 0.818 236 A HN 0.653 nan 8.150 nan 0.000 0.445 237 A N -0.414 122.502 122.820 0.160 0.000 2.015 237 A HA 0.240 4.560 4.320 0.000 0.000 0.219 237 A C 2.381 179.996 177.584 0.051 0.000 1.163 237 A CA 1.729 53.831 52.037 0.108 0.000 0.646 237 A CB -0.760 18.289 19.000 0.081 0.000 0.806 237 A HN 1.024 nan 8.150 nan 0.000 0.448 238 A N -0.370 122.481 122.820 0.051 0.000 2.015 238 A HA 0.089 4.409 4.320 0.000 0.000 0.219 238 A C 1.916 179.483 177.584 -0.028 0.000 1.163 238 A CA 1.129 53.182 52.037 0.027 0.000 0.646 238 A CB -0.433 18.607 19.000 0.066 0.000 0.806 238 A HN 0.463 nan 8.150 nan 0.000 0.448 239 L N -0.987 120.186 121.223 -0.084 0.000 2.554 239 L HA 0.146 4.486 4.340 0.000 0.000 0.226 239 L C 1.507 178.167 176.870 -0.349 0.000 1.137 239 L CA 0.474 55.164 54.840 -0.251 0.000 0.863 239 L CB -0.372 41.455 42.059 -0.387 0.000 0.985 239 L HN 0.558 nan 8.230 nan 0.000 0.451 240 G N -0.348 108.320 108.800 -0.219 0.000 2.256 240 G HA2 -0.311 3.649 3.960 0.000 0.000 0.272 240 G HA3 -0.311 3.649 3.960 0.000 0.000 0.272 240 G C -0.014 174.812 174.900 -0.124 0.000 1.076 240 G CA -0.352 44.668 45.100 -0.133 0.000 0.882 240 G HN 0.303 nan 8.290 nan 0.000 0.497 241 Y N -0.065 120.234 120.300 -0.001 0.000 2.607 241 Y HA 0.371 4.921 4.550 0.000 0.000 0.348 241 Y C 1.236 177.133 175.900 -0.005 0.000 1.261 241 Y CA 0.848 58.945 58.100 -0.006 0.000 1.480 241 Y CB 0.813 39.277 38.460 0.006 0.000 1.358 241 Y HN 0.272 nan 8.280 nan 0.000 0.630 242 S N 0.189 115.996 115.700 0.178 0.000 2.538 242 S HA 0.579 5.049 4.470 0.000 0.000 0.288 242 S C 0.238 174.880 174.600 0.069 0.000 1.108 242 S CA -0.333 57.923 58.200 0.093 0.000 0.971 242 S CB 1.235 64.469 63.200 0.057 0.000 1.041 242 S HN 0.775 nan 8.310 nan 0.000 0.483 243 A N 2.927 125.777 122.820 0.050 0.000 2.239 243 A HA 0.298 4.618 4.320 0.000 0.000 0.209 243 A C 1.101 178.701 177.584 0.028 0.000 1.171 243 A CA 0.691 52.747 52.037 0.032 0.000 0.768 243 A CB -0.218 18.799 19.000 0.028 0.000 0.790 243 A HN 0.716 nan 8.150 nan 0.000 0.478 244 S N -2.373 113.345 115.700 0.029 0.000 3.004 244 S HA 0.311 4.781 4.470 0.000 0.000 0.244 244 S C 0.871 175.484 174.600 0.023 0.000 0.870 244 S CA -0.045 58.169 58.200 0.024 0.000 1.267 244 S CB 0.212 63.424 63.200 0.021 0.000 1.208 244 S HN 0.693 nan 8.310 nan 0.000 0.624 245 G N 1.067 109.883 108.800 0.027 0.000 3.434 245 G HA2 0.477 4.437 3.960 0.000 0.000 0.192 245 G HA3 0.477 4.437 3.960 0.000 0.000 0.192 245 G C -0.410 174.504 174.900 0.024 0.000 1.704 245 G CA -0.222 44.892 45.100 0.023 0.000 0.936 245 G HN 0.216 nan 8.290 nan 0.000 0.623 246 V N 2.633 122.561 119.914 0.022 0.000 2.322 246 V HA 0.211 4.331 4.120 0.000 0.000 0.258 246 V C -0.688 175.421 176.094 0.025 0.000 1.074 246 V CA -1.014 61.299 62.300 0.022 0.000 0.909 246 V CB -0.067 31.765 31.823 0.015 0.000 1.090 246 V HN 0.376 nan 8.190 nan 0.000 0.486 247 N N 3.646 122.365 118.700 0.030 0.000 2.513 247 N HA 0.365 5.105 4.740 0.000 0.000 0.268 247 N C 1.300 176.823 175.510 0.022 0.000 1.180 247 N CA 0.749 53.817 53.050 0.029 0.000 0.948 247 N CB 1.228 39.728 38.487 0.022 0.000 1.083 247 N HN 0.927 nan 8.380 nan 0.000 0.455 248 G N -0.365 108.435 108.800 -0.000 0.000 2.162 248 G HA2 -0.238 3.723 3.960 0.000 0.000 0.260 248 G HA3 -0.238 3.723 3.960 0.000 0.000 0.260 248 G C -0.438 174.495 174.900 0.055 0.000 0.976 248 G CA 0.382 45.465 45.100 -0.030 0.000 0.655 248 G HN 0.490 nan 8.290 nan 0.000 0.533 249 V N 1.459 121.426 119.914 0.088 0.000 2.487 249 V HA 0.698 4.819 4.120 0.000 0.000 0.298 249 V C 0.942 177.090 176.094 0.091 0.000 1.028 249 V CA -0.410 61.848 62.300 -0.070 0.000 0.860 249 V CB 1.508 33.117 31.823 -0.356 0.000 0.991 249 V HN 0.989 nan 8.190 nan 0.000 0.427 250 S N 3.715 119.393 115.700 -0.037 0.000 2.580 250 S HA 0.229 4.699 4.470 0.000 0.000 0.266 250 S C 0.614 175.103 174.600 -0.185 0.000 1.354 250 S CA 0.095 58.095 58.200 -0.334 0.000 1.008 250 S CB 0.715 63.688 63.200 -0.379 0.000 0.898 250 S HN 1.361 nan 8.310 nan 0.000 0.555 251 S N 1.553 117.131 115.700 -0.202 0.000 2.580 251 S HA 0.232 4.703 4.470 0.000 0.000 0.266 251 S C 0.318 174.826 174.600 -0.153 0.000 1.354 251 S CA -0.598 57.515 58.200 -0.145 0.000 1.008 251 S CB 0.052 63.169 63.200 -0.139 0.000 0.898 251 S HN 0.813 nan 8.310 nan 0.000 0.555 252 S N 1.912 117.539 115.700 -0.122 0.000 2.537 252 S HA 0.133 4.603 4.470 0.000 0.000 0.286 252 S C -0.353 174.122 174.600 -0.208 0.000 1.299 252 S CA -0.248 57.879 58.200 -0.121 0.000 1.067 252 S CB -0.226 62.922 63.200 -0.087 0.000 0.864 252 S HN 0.625 nan 8.310 nan 0.000 0.494 253 Q N 2.837 122.485 119.800 -0.254 0.000 2.310 253 Q HA 0.267 4.607 4.340 0.000 0.000 0.270 253 Q C -0.651 175.111 176.000 -0.396 0.000 1.025 253 Q CA -0.383 55.106 55.803 -0.524 0.000 0.772 253 Q CB 1.680 29.775 28.738 -1.071 0.000 1.253 253 Q HN 0.701 nan 8.270 nan 0.000 0.450 254 E N 2.767 122.759 120.200 -0.347 0.000 2.217 254 E HA 0.139 4.490 4.350 0.000 0.000 0.279 254 E C -0.790 175.731 176.600 -0.132 0.000 1.068 254 E CA -0.402 55.886 56.400 -0.186 0.000 0.882 254 E CB 0.564 30.179 29.700 -0.142 0.000 1.039 254 E HN 0.323 nan 8.360 nan 0.000 0.418 255 L N 5.742 127.000 121.223 0.058 0.000 2.319 255 L HA 0.239 4.579 4.340 0.000 0.000 0.280 255 L C -1.245 175.693 176.870 0.113 0.000 1.099 255 L CA -0.237 54.731 54.840 0.214 0.000 0.828 255 L CB 1.238 43.499 42.059 0.335 0.000 1.150 255 L HN 0.260 nan 8.230 nan 0.000 0.442 256 V N 6.913 126.905 119.914 0.130 0.000 2.443 256 V HA 0.455 4.576 4.120 0.000 0.000 0.293 256 V C -0.076 176.106 176.094 0.147 0.000 1.021 256 V CA -0.493 61.869 62.300 0.103 0.000 0.848 256 V CB 1.309 33.164 31.823 0.054 0.000 0.998 256 V HN 0.591 nan 8.190 nan 0.000 0.424 257 I N 4.446 125.135 120.570 0.198 0.000 2.362 257 I HA 0.652 4.822 4.170 0.000 0.000 0.289 257 I C 0.289 176.476 176.117 0.116 0.000 0.994 257 I CA 0.155 61.545 61.300 0.149 0.000 1.158 257 I CB 1.863 39.954 38.000 0.152 0.000 1.315 257 I HN 0.745 nan 8.210 nan 0.000 0.451 258 S N 4.241 119.974 115.700 0.055 0.000 2.740 258 S HA 0.959 5.429 4.470 0.000 0.000 0.300 258 S C -0.727 173.828 174.600 -0.075 0.000 1.147 258 S CA -0.955 57.261 58.200 0.026 0.000 0.871 258 S CB 2.273 65.509 63.200 0.060 0.000 1.173 258 S HN 0.722 nan 8.310 nan 0.000 0.510 259 A N -0.180 122.551 122.820 -0.149 0.000 2.515 259 A HA 0.912 5.232 4.320 0.000 0.000 0.298 259 A C -0.727 176.815 177.584 -0.070 0.000 1.059 259 A CA -0.617 51.257 52.037 -0.272 0.000 0.698 259 A CB 1.297 19.868 19.000 -0.715 0.000 1.289 259 A HN 1.509 nan 8.150 nan 0.000 0.404 260 A N 2.504 125.319 122.820 -0.008 0.000 2.340 260 A HA 0.948 5.268 4.320 0.000 0.000 0.331 260 A C -2.763 174.884 177.584 0.106 0.000 1.140 260 A CA -1.957 50.155 52.037 0.124 0.000 0.801 260 A CB 0.689 19.739 19.000 0.083 0.000 1.234 260 A HN 0.592 nan 8.150 nan 0.000 0.469 261 P HA 0.085 nan 4.420 nan 0.000 0.270 261 P C 0.336 177.675 177.300 0.065 0.000 1.223 261 P CA -0.088 63.085 63.100 0.122 0.000 0.785 261 P CB 0.824 32.612 31.700 0.145 0.000 0.923 262 K N 0.026 120.453 120.400 0.045 0.000 2.032 262 K HA -0.052 4.269 4.320 0.000 0.000 0.209 262 K C 0.400 177.022 176.600 0.037 0.000 1.048 262 K CA 1.421 57.730 56.287 0.035 0.000 0.927 262 K CB -0.274 32.248 32.500 0.036 0.000 0.712 262 K HN 0.531 nan 8.250 nan 0.000 0.441 263 T N 0.666 115.245 114.554 0.042 0.000 2.794 263 T HA 0.444 4.794 4.350 0.000 0.000 0.280 263 T C -0.751 173.977 174.700 0.047 0.000 0.987 263 T CA -0.738 61.385 62.100 0.039 0.000 0.993 263 T CB 1.685 70.574 68.868 0.034 0.000 0.939 263 T HN 0.216 nan 8.240 nan 0.000 0.449 264 A N 1.799 124.645 122.820 0.042 0.000 2.462 264 A HA 0.567 4.887 4.320 0.000 0.000 0.243 264 A C 1.573 179.181 177.584 0.039 0.000 1.076 264 A CA 0.373 52.437 52.037 0.044 0.000 0.773 264 A CB -0.744 18.277 19.000 0.036 0.000 1.010 264 A HN 1.630 nan 8.150 nan 0.000 0.493 265 G N 1.492 110.317 108.800 0.042 0.000 2.234 265 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 265 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 265 G C 0.426 175.352 174.900 0.043 0.000 0.987 265 G CA 0.659 45.780 45.100 0.036 0.000 0.625 265 G HN 1.243 nan 8.290 nan 0.000 0.532 266 T N 1.771 116.356 114.554 0.051 0.000 2.749 266 T HA 0.664 5.014 4.350 0.000 0.000 0.287 266 T C 0.625 175.368 174.700 0.071 0.000 0.970 266 T CA 0.432 62.564 62.100 0.053 0.000 0.980 266 T CB 1.487 70.382 68.868 0.045 0.000 0.924 266 T HN 1.444 nan 8.240 nan 0.000 0.456 267 A N 6.784 129.649 122.820 0.075 0.000 2.583 267 A HA 0.246 4.566 4.320 0.000 0.000 0.249 267 A C -1.634 175.972 177.584 0.036 0.000 1.035 267 A CA -0.770 51.314 52.037 0.079 0.000 0.777 267 A CB -0.578 18.463 19.000 0.068 0.000 0.942 267 A HN 0.539 nan 8.150 nan 0.000 0.516 268 P HA 0.066 nan 4.420 nan 0.000 0.267 268 P C 0.091 177.396 177.300 0.009 0.000 1.200 268 P CA 0.082 63.171 63.100 -0.019 0.000 0.772 268 P CB 0.013 31.638 31.700 -0.125 0.000 0.855 269 T N 1.519 116.135 114.554 0.102 0.000 2.866 269 T HA 0.177 4.527 4.350 0.000 0.000 0.293 269 T C 0.845 175.631 174.700 0.143 0.000 1.005 269 T CA 0.144 62.314 62.100 0.116 0.000 1.162 269 T CB -0.129 68.815 68.868 0.128 0.000 0.968 269 T HN 0.576 nan 8.240 nan 0.000 0.530 270 A N 3.151 126.006 122.820 0.058 0.000 2.603 270 A HA 0.486 4.807 4.320 0.000 0.000 0.235 270 A C 1.200 178.813 177.584 0.048 0.000 1.035 270 A CA 0.567 52.631 52.037 0.045 0.000 0.755 270 A CB -0.697 18.312 19.000 0.015 0.000 0.954 270 A HN 1.596 nan 8.150 nan 0.000 0.511 271 G N 1.793 110.628 108.800 0.059 0.000 2.320 271 G HA2 0.178 4.138 3.960 0.000 0.000 0.274 271 G HA3 0.178 4.138 3.960 0.000 0.000 0.274 271 G C -1.313 173.585 174.900 -0.003 0.000 1.324 271 G CA -0.594 44.483 45.100 -0.039 0.000 0.957 271 G HN 0.900 nan 8.290 nan 0.000 0.481 272 N N 0.085 118.697 118.700 -0.146 0.000 2.392 272 N HA 0.634 5.374 4.740 0.000 0.000 0.283 272 N C -1.561 173.836 175.510 -0.188 0.000 1.003 272 N CA -0.152 52.869 53.050 -0.048 0.000 0.892 272 N CB 1.573 40.043 38.487 -0.029 0.000 1.193 272 N HN 0.413 nan 8.380 nan 0.000 0.487 273 Y N -0.066 120.237 120.300 0.006 0.000 2.468 273 Y HA 0.513 5.064 4.550 0.000 0.000 0.342 273 Y C 0.546 176.432 175.900 -0.023 0.000 1.021 273 Y CA -0.596 57.497 58.100 -0.011 0.000 1.079 273 Y CB 2.060 40.510 38.460 -0.017 0.000 1.226 273 Y HN 0.371 nan 8.280 nan 0.000 0.460 274 S N 1.083 116.852 115.700 0.115 0.000 2.541 274 S HA 0.908 5.379 4.470 0.000 0.000 0.271 274 S C -0.864 173.753 174.600 0.029 0.000 1.133 274 S CA -0.044 58.184 58.200 0.047 0.000 0.876 274 S CB 1.583 64.792 63.200 0.015 0.000 1.105 274 S HN 1.177 nan 8.310 nan 0.000 0.470 275 G N 1.158 109.960 108.800 0.002 0.000 2.601 275 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 275 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 275 G C -1.969 172.918 174.900 -0.022 0.000 1.456 275 G CA -0.394 44.701 45.100 -0.008 0.000 0.804 275 G HN 1.008 nan 8.290 nan 0.000 0.499 276 V N 0.366 120.268 119.914 -0.020 0.000 2.417 276 V HA 0.535 4.655 4.120 0.000 0.000 0.291 276 V C 0.033 176.113 176.094 -0.024 0.000 1.024 276 V CA -0.786 61.500 62.300 -0.025 0.000 0.861 276 V CB 1.540 33.350 31.823 -0.021 0.000 0.985 276 V HN 0.598 nan 8.190 nan 0.000 0.436 277 V N 3.809 123.706 119.914 -0.027 0.000 2.364 277 V HA 0.305 4.425 4.120 0.000 0.000 0.272 277 V C 0.433 176.514 176.094 -0.022 0.000 1.036 277 V CA 0.000 62.288 62.300 -0.020 0.000 0.880 277 V CB 1.459 33.274 31.823 -0.015 0.000 0.991 277 V HN 0.917 nan 8.190 nan 0.000 0.460 278 S N 6.050 121.738 115.700 -0.020 0.000 2.474 278 S HA 0.451 4.921 4.470 0.000 0.000 0.320 278 S C -0.433 174.149 174.600 -0.030 0.000 1.067 278 S CA -0.353 57.833 58.200 -0.025 0.000 1.127 278 S CB 0.645 63.833 63.200 -0.020 0.000 0.971 278 S HN 0.571 nan 8.310 nan 0.000 0.472 279 L N 5.999 127.195 121.223 -0.045 0.000 2.260 279 L HA 0.546 4.886 4.340 0.000 0.000 0.289 279 L C -0.835 175.982 176.870 -0.089 0.000 1.057 279 L CA -0.087 54.710 54.840 -0.071 0.000 0.811 279 L CB 0.717 42.720 42.059 -0.094 0.000 1.184 279 L HN 0.340 nan 8.230 nan 0.000 0.429 280 V N 6.902 126.766 119.914 -0.084 0.000 2.417 280 V HA 0.479 4.599 4.120 0.000 0.000 0.291 280 V C 0.041 176.066 176.094 -0.115 0.000 1.024 280 V CA -0.439 61.813 62.300 -0.081 0.000 0.861 280 V CB 1.407 33.204 31.823 -0.044 0.000 0.985 280 V HN 0.891 nan 8.190 nan 0.000 0.436 281 M N 4.469 123.987 119.600 -0.135 0.000 2.253 281 M HA 0.605 5.086 4.480 0.000 0.000 0.314 281 M C -0.824 175.427 176.300 -0.081 0.000 1.019 281 M CA 0.095 55.298 55.300 -0.162 0.000 0.932 281 M CB 1.875 34.308 32.600 -0.279 0.000 1.606 281 M HN 0.671 nan 8.290 nan 0.000 0.430 282 T N 4.931 119.460 114.554 -0.041 0.000 2.863 282 T HA 0.516 4.866 4.350 0.000 0.000 0.285 282 T C -0.821 173.890 174.700 0.019 0.000 1.009 282 T CA -0.616 61.481 62.100 -0.006 0.000 0.989 282 T CB 1.629 70.501 68.868 0.006 0.000 1.004 282 T HN 0.641 nan 8.240 nan 0.000 0.455 283 L N 2.466 123.704 121.223 0.025 0.000 2.290 283 L HA 0.482 4.823 4.340 0.000 0.000 0.284 283 L C 1.149 178.044 176.870 0.041 0.000 1.078 283 L CA -0.574 54.291 54.840 0.042 0.000 0.815 283 L CB 0.700 42.781 42.059 0.036 0.000 1.162 283 L HN 0.814 nan 8.230 nan 0.000 0.435 284 G N 1.850 110.683 108.800 0.055 0.000 2.299 284 G HA2 0.258 4.218 3.960 0.000 0.000 0.256 284 G HA3 0.258 4.218 3.960 0.000 0.000 0.256 284 G C 0.859 175.779 174.900 0.033 0.000 1.259 284 G CA 0.509 45.638 45.100 0.049 0.000 0.943 284 G HN 1.066 nan 8.290 nan 0.000 0.479 285 S N 0.824 116.539 115.700 0.026 0.000 2.608 285 S HA -0.235 4.235 4.470 0.000 0.000 0.256 285 S C 0.216 174.824 174.600 0.013 0.000 1.270 285 S CA 1.518 59.728 58.200 0.017 0.000 1.465 285 S CB -1.869 61.339 63.200 0.014 0.000 1.833 285 S HN 0.613 nan 8.310 nan 0.000 0.641 286 D N 1.634 122.044 120.400 0.016 0.000 2.423 286 D HA 0.434 5.075 4.640 0.000 0.000 0.255 286 D C 1.385 177.694 176.300 0.014 0.000 1.174 286 D CA -0.593 53.416 54.000 0.014 0.000 1.008 286 D CB 0.154 40.963 40.800 0.016 0.000 1.101 286 D HN 0.223 nan 8.370 nan 0.000 0.516 287 N N -0.021 118.687 118.700 0.014 0.000 2.142 287 N HA -0.091 4.649 4.740 0.000 0.000 0.186 287 N C 0.099 175.615 175.510 0.011 0.000 1.023 287 N CA 0.885 53.943 53.050 0.012 0.000 0.852 287 N CB 0.206 38.701 38.487 0.013 0.000 0.998 287 N HN 0.166 nan 8.380 nan 0.000 0.424 288 K N 2.516 122.925 120.400 0.014 0.000 2.383 288 K HA 0.038 4.358 4.320 0.000 0.000 0.286 288 K C 0.116 176.720 176.600 0.006 0.000 1.051 288 K CA 0.139 56.433 56.287 0.012 0.000 0.974 288 K CB 0.738 33.249 32.500 0.019 0.000 0.968 288 K HN 0.410 nan 8.250 nan 0.000 0.475 289 Q N 0.239 120.038 119.800 -0.002 0.000 2.387 289 Q HA 0.637 4.977 4.340 0.000 0.000 0.273 289 Q C -1.089 174.899 176.000 -0.021 0.000 1.089 289 Q CA -1.040 54.755 55.803 -0.014 0.000 0.824 289 Q CB 2.020 30.749 28.738 -0.016 0.000 1.367 289 Q HN 0.177 nan 8.270 nan 0.000 0.443 290 V N 0.791 120.682 119.914 -0.038 0.000 2.604 290 V HA 0.476 4.596 4.120 0.000 0.000 0.305 290 V C -1.415 174.643 176.094 -0.059 0.000 1.043 290 V CA -0.463 61.810 62.300 -0.045 0.000 0.888 290 V CB 1.793 33.588 31.823 -0.046 0.000 0.995 290 V HN 0.951 nan 8.190 nan 0.000 0.429 291 E N 5.333 125.504 120.200 -0.047 0.000 2.191 291 E HA 0.482 4.833 4.350 0.000 0.000 0.263 291 E C -1.220 175.352 176.600 -0.045 0.000 0.881 291 E CA -0.818 55.553 56.400 -0.049 0.000 0.757 291 E CB 1.160 30.838 29.700 -0.036 0.000 1.147 291 E HN 0.502 nan 8.360 nan 0.000 0.414 292 K N 3.689 124.057 120.400 -0.053 0.000 2.339 292 K HA 0.369 4.689 4.320 0.000 0.000 0.264 292 K C -0.930 175.649 176.600 -0.036 0.000 0.986 292 K CA -0.830 55.433 56.287 -0.041 0.000 0.866 292 K CB 1.154 33.630 32.500 -0.042 0.000 1.103 292 K HN 0.456 nan 8.250 nan 0.000 0.441 293 N N 3.865 122.547 118.700 -0.030 0.000 2.439 293 N HA 0.310 5.050 4.740 0.000 0.000 0.249 293 N C -0.270 175.221 175.510 -0.032 0.000 1.003 293 N CA -0.273 52.760 53.050 -0.029 0.000 0.942 293 N CB 1.006 39.478 38.487 -0.025 0.000 1.115 293 N HN 0.418 nan 8.380 nan 0.000 0.505 294 I N 1.276 121.823 120.570 -0.038 0.000 2.354 294 I HA 0.174 4.344 4.170 0.000 0.000 0.292 294 I C 0.376 176.458 176.117 -0.057 0.000 0.989 294 I CA -0.541 60.726 61.300 -0.054 0.000 1.188 294 I CB 1.451 39.411 38.000 -0.067 0.000 1.342 294 I HN 0.166 nan 8.210 nan 0.000 0.457 295 T N 5.738 120.256 114.554 -0.060 0.000 2.780 295 T HA 0.353 4.703 4.350 0.000 0.000 0.294 295 T C -0.051 174.605 174.700 -0.074 0.000 0.949 295 T CA -0.406 61.662 62.100 -0.054 0.000 1.074 295 T CB 0.999 69.843 68.868 -0.040 0.000 0.910 295 T HN 0.203 nan 8.240 nan 0.000 0.501 296 V N 4.974 124.850 119.914 -0.064 0.000 2.357 296 V HA 0.472 4.592 4.120 0.000 0.000 0.284 296 V C 0.578 176.648 176.094 -0.040 0.000 1.018 296 V CA -0.853 61.401 62.300 -0.076 0.000 0.841 296 V CB 1.331 33.105 31.823 -0.082 0.000 0.991 296 V HN 1.101 nan 8.190 nan 0.000 0.437 297 T N 1.860 116.399 114.554 -0.024 0.000 2.950 297 T HA 0.939 5.289 4.350 0.000 0.000 0.288 297 T C -0.307 174.429 174.700 0.060 0.000 1.035 297 T CA -0.724 61.391 62.100 0.025 0.000 1.028 297 T CB 2.267 71.151 68.868 0.026 0.000 1.109 297 T HN 1.186 nan 8.240 nan 0.000 0.514 298 A N 0.857 123.756 122.820 0.130 0.000 2.532 298 A HA 0.645 4.966 4.320 0.000 0.000 0.296 298 A C -0.633 177.115 177.584 0.273 0.000 1.058 298 A CA -0.858 51.313 52.037 0.224 0.000 0.729 298 A CB 1.319 20.448 19.000 0.215 0.000 1.285 298 A HN 0.706 nan 8.150 nan 0.000 0.396 299 S N 0.811 116.652 115.700 0.235 0.000 2.456 299 S HA 0.618 5.088 4.470 0.000 0.000 0.316 299 S C -0.251 174.429 174.600 0.132 0.000 1.089 299 S CA -0.462 57.847 58.200 0.183 0.000 1.101 299 S CB 1.308 64.577 63.200 0.116 0.000 0.995 299 S HN 0.756 nan 8.310 nan 0.000 0.468 300 V N 3.574 123.546 119.914 0.097 0.000 2.547 300 V HA 0.522 4.642 4.120 0.000 0.000 0.299 300 V C -0.100 175.950 176.094 -0.074 0.000 1.040 300 V CA -0.680 61.529 62.300 -0.152 0.000 0.913 300 V CB 1.676 33.358 31.823 -0.235 0.000 0.992 300 V HN 1.001 nan 8.190 nan 0.000 0.449 301 D N 2.084 122.423 120.400 -0.101 0.000 3.216 301 D HA 0.209 4.850 4.640 0.000 0.000 0.348 301 D C -3.039 173.300 176.300 0.064 0.000 1.407 301 D CA -0.856 53.156 54.000 0.020 0.000 0.744 301 D CB 1.322 42.165 40.800 0.071 0.000 1.264 301 D HN 0.401 nan 8.370 nan 0.000 0.543 302 P HA 0.383 nan 4.420 nan 0.000 0.278 302 P C 1.572 178.906 177.300 0.057 0.000 1.258 302 P CA 0.403 63.555 63.100 0.087 0.000 0.811 302 P CB 1.788 33.523 31.700 0.059 0.000 1.063 303 V N 0.501 120.451 119.914 0.059 0.000 0.465 303 V HA -0.367 3.753 4.120 0.000 0.000 0.092 303 V C 1.977 178.094 176.094 0.039 0.000 2.474 303 V CA 2.893 65.218 62.300 0.042 0.000 3.680 303 V CB -2.695 29.147 31.823 0.032 0.000 0.959 303 V HN 0.431 nan 8.190 nan 0.000 1.006 304 I N -0.704 119.888 120.570 0.038 0.000 2.423 304 I HA 0.106 4.276 4.170 0.000 0.000 0.254 304 I C 1.111 177.252 176.117 0.041 0.000 1.151 304 I CA 1.837 63.157 61.300 0.035 0.000 1.421 304 I CB -0.721 37.297 38.000 0.031 0.000 1.079 304 I HN 0.613 nan 8.210 nan 0.000 0.431 305 L N -0.255 120.999 121.223 0.052 0.000 2.431 305 L HA 0.372 4.712 4.340 0.000 0.000 0.266 305 L C -0.824 176.081 176.870 0.057 0.000 0.978 305 L CA -0.284 54.587 54.840 0.052 0.000 0.822 305 L CB 2.710 44.800 42.059 0.051 0.000 1.310 305 L HN -0.079 nan 8.230 nan 0.000 0.409 306 E N 3.361 123.599 120.200 0.062 0.000 2.234 306 E HA 0.512 4.862 4.350 0.000 0.000 0.266 306 E C -0.885 175.791 176.600 0.127 0.000 0.877 306 E CA -0.592 55.868 56.400 0.099 0.000 0.758 306 E CB 1.407 31.178 29.700 0.118 0.000 1.170 306 E HN 0.605 nan 8.360 nan 0.000 0.415 307 H N 0.000 119.055 119.070 -0.026 0.000 2.539 307 H HA 0.000 4.556 4.556 0.000 0.000 0.296 307 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 307 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 307 H HN 0.000 nan 8.280 nan 0.000 0.496