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 3kti_1_C DATA FIRST_RESID 18 DATA SEQUENCE DIYSRLLKDR IIMLGSAIDD NVANSIVSQL LFLAAEDPEK EISLYINSPG DATA SEQUENCE GSITAGMAIY DTMQFIKPKV STICIGMAAS MGAFLLAAGE KGKRYALPNS DATA SEQUENCE EVMIHQPLGG AQGQATEIEI AAKRILLLRD KLNKVLAERT GQPLEVIERD DATA SEQUENCE TDRDNFKSAE EALEYGLIDK ILTH 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.256 176.300 -0.073 0.000 2.045 18 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 18 D CB 0.000 40.830 40.800 0.050 0.000 0.688 19 I N 1.075 121.525 120.570 -0.202 0.000 2.876 19 I HA 0.045 4.216 4.170 0.001 0.000 0.264 19 I C 1.065 177.016 176.117 -0.277 0.000 1.204 19 I CA 1.134 62.266 61.300 -0.281 0.000 1.485 19 I CB -0.206 37.540 38.000 -0.423 0.000 1.103 19 I HN 0.379 nan 8.210 nan 0.000 0.446 20 Y N -0.251 120.054 120.300 0.008 0.000 2.365 20 Y HA 0.015 4.566 4.550 0.001 0.000 0.293 20 Y C 2.696 178.594 175.900 -0.003 0.000 1.119 20 Y CA 0.933 59.036 58.100 0.005 0.000 1.203 20 Y CB -1.045 37.417 38.460 0.004 0.000 1.026 20 Y HN 0.058 nan 8.280 nan 0.000 0.549 21 S N 0.068 115.838 115.700 0.115 0.000 2.382 21 S HA -0.218 4.253 4.470 0.001 0.000 0.228 21 S C 2.063 176.692 174.600 0.048 0.000 1.027 21 S CA 1.504 59.741 58.200 0.062 0.000 0.991 21 S CB -0.232 62.986 63.200 0.031 0.000 0.823 21 S HN 0.309 nan 8.310 nan 0.000 0.469 22 R N 1.568 122.085 120.500 0.028 0.000 2.092 22 R HA 0.130 4.470 4.340 0.001 0.000 0.231 22 R C 1.908 178.226 176.300 0.030 0.000 1.119 22 R CA 1.218 57.329 56.100 0.018 0.000 0.970 22 R CB -0.725 29.571 30.300 -0.008 0.000 0.864 22 R HN 0.394 nan 8.270 nan 0.000 0.440 23 L N -0.098 121.152 121.223 0.045 0.000 2.156 23 L HA -0.067 4.273 4.340 0.001 0.000 0.208 23 L C 2.071 178.959 176.870 0.029 0.000 1.095 23 L CA 0.463 55.328 54.840 0.041 0.000 0.770 23 L CB -0.432 41.677 42.059 0.083 0.000 0.914 23 L HN 0.223 nan 8.230 nan 0.000 0.439 24 L N 0.019 121.277 121.223 0.058 0.000 2.083 24 L HA -0.187 4.154 4.340 0.001 0.000 0.209 24 L C 2.538 179.459 176.870 0.086 0.000 1.083 24 L CA 1.714 56.597 54.840 0.072 0.000 0.752 24 L CB -0.545 41.567 42.059 0.088 0.000 0.899 24 L HN 0.070 nan 8.230 nan 0.000 0.433 25 K N -0.351 120.094 120.400 0.075 0.000 2.152 25 K HA -0.145 4.175 4.320 0.001 0.000 0.206 25 K C 1.287 177.909 176.600 0.037 0.000 1.048 25 K CA 1.376 57.705 56.287 0.068 0.000 0.933 25 K CB -0.578 31.952 32.500 0.050 0.000 0.721 25 K HN 0.452 nan 8.250 nan 0.000 0.447 26 D N 0.642 121.054 120.400 0.019 0.000 2.325 26 D HA 0.039 4.679 4.640 0.001 0.000 0.225 26 D C -0.245 176.043 176.300 -0.020 0.000 1.096 26 D CA 0.006 54.005 54.000 -0.001 0.000 0.844 26 D CB 0.190 40.988 40.800 -0.003 0.000 0.925 26 D HN 0.129 nan 8.370 nan 0.000 0.513 27 R N -0.042 120.453 120.500 -0.009 0.000 3.423 27 R HA -0.156 4.185 4.340 0.001 0.000 0.271 27 R C -0.366 175.887 176.300 -0.079 0.000 1.093 27 R CA 0.415 56.501 56.100 -0.022 0.000 0.730 27 R CB -2.193 28.092 30.300 -0.026 0.000 1.190 27 R HN 0.266 nan 8.270 nan 0.000 0.437 28 I N 1.650 122.153 120.570 -0.112 0.000 2.389 28 I HA 0.349 4.520 4.170 0.001 0.000 0.288 28 I C 0.389 176.398 176.117 -0.180 0.000 0.999 28 I CA -0.988 60.151 61.300 -0.269 0.000 1.129 28 I CB 1.425 39.188 38.000 -0.395 0.000 1.288 28 I HN -0.023 nan 8.210 nan 0.000 0.444 29 I N 6.675 127.137 120.570 -0.180 0.000 2.359 29 I HA 0.349 4.519 4.170 0.001 0.000 0.294 29 I C 0.010 176.082 176.117 -0.076 0.000 0.987 29 I CA -0.646 60.604 61.300 -0.083 0.000 1.225 29 I CB 1.602 39.582 38.000 -0.033 0.000 1.366 29 I HN 0.453 nan 8.210 nan 0.000 0.466 30 M N 7.025 126.592 119.600 -0.055 0.000 2.063 30 M HA 0.229 4.710 4.480 0.001 0.000 0.348 30 M C -0.659 175.608 176.300 -0.056 0.000 1.180 30 M CA -0.777 54.501 55.300 -0.038 0.000 1.059 30 M CB 0.910 33.422 32.600 -0.147 0.000 1.544 30 M HN 0.303 nan 8.290 nan 0.000 0.447 31 L N 4.461 125.693 121.223 0.016 0.000 2.417 31 L HA 0.537 4.878 4.340 0.001 0.000 0.258 31 L C 0.512 177.395 176.870 0.022 0.000 1.088 31 L CA 0.257 55.104 54.840 0.012 0.000 0.975 31 L CB 0.465 42.552 42.059 0.047 0.000 1.341 31 L HN 0.743 nan 8.230 nan 0.000 0.431 32 G N 1.719 110.508 108.800 -0.017 0.000 4.433 32 G HA2 0.476 4.437 3.960 0.001 0.000 0.304 32 G HA3 0.476 4.437 3.960 0.001 0.000 0.304 32 G C -0.265 174.634 174.900 -0.001 0.000 1.254 32 G CA 0.490 45.593 45.100 0.004 0.000 0.999 32 G HN 0.665 nan 8.290 nan 0.000 0.576 33 S N -1.573 114.127 115.700 0.001 0.000 2.636 33 S HA 0.759 5.229 4.470 0.001 0.000 0.268 33 S C -0.183 174.425 174.600 0.012 0.000 1.159 33 S CA -0.326 57.877 58.200 0.005 0.000 0.815 33 S CB 1.102 64.296 63.200 -0.009 0.000 1.130 33 S HN 1.067 nan 8.310 nan 0.000 0.471 34 A N 0.660 123.489 122.820 0.014 0.000 2.531 34 A HA 0.512 4.833 4.320 0.001 0.000 0.236 34 A C 0.126 177.719 177.584 0.015 0.000 1.062 34 A CA -0.314 51.734 52.037 0.018 0.000 0.760 34 A CB -0.699 18.311 19.000 0.017 0.000 0.995 34 A HN 0.728 nan 8.150 nan 0.000 0.501 35 I N 2.983 123.565 120.570 0.020 0.000 2.322 35 I HA 0.236 4.406 4.170 0.001 0.000 0.292 35 I C -0.266 175.859 176.117 0.013 0.000 1.060 35 I CA -0.201 61.111 61.300 0.020 0.000 1.309 35 I CB 0.391 38.409 38.000 0.031 0.000 1.415 35 I HN 0.832 nan 8.210 nan 0.000 0.492 36 D N 3.250 123.655 120.400 0.008 0.000 2.585 36 D HA 0.224 4.865 4.640 0.001 0.000 0.254 36 D C 0.270 176.572 176.300 0.004 0.000 1.067 36 D CA -0.659 53.344 54.000 0.004 0.000 1.090 36 D CB 0.715 41.516 40.800 0.002 0.000 1.408 36 D HN 0.166 nan 8.370 nan 0.000 0.554 37 D N -0.640 119.761 120.400 0.001 0.000 2.149 37 D HA -0.141 4.500 4.640 0.001 0.000 0.198 37 D C 1.368 177.667 176.300 -0.002 0.000 0.990 37 D CA 1.011 55.011 54.000 0.001 0.000 0.839 37 D CB -0.118 40.681 40.800 -0.002 0.000 0.948 37 D HN 0.322 nan 8.370 nan 0.000 0.460 38 N N 0.235 118.933 118.700 -0.004 0.000 2.043 38 N HA -0.117 4.623 4.740 0.001 0.000 0.193 38 N C 2.058 177.562 175.510 -0.010 0.000 1.037 38 N CA 0.735 53.780 53.050 -0.008 0.000 0.851 38 N CB -0.523 37.958 38.487 -0.009 0.000 1.027 38 N HN 0.107 nan 8.380 nan 0.000 0.422 39 V N 1.872 121.781 119.914 -0.008 0.000 2.295 39 V HA -0.201 3.919 4.120 0.001 0.000 0.246 39 V C 2.522 178.614 176.094 -0.003 0.000 1.049 39 V CA 1.820 64.114 62.300 -0.011 0.000 1.024 39 V CB -1.056 30.763 31.823 -0.008 0.000 0.648 39 V HN 0.299 nan 8.190 nan 0.000 0.447 40 A N 0.660 123.484 122.820 0.007 0.000 1.883 40 A HA -0.266 4.055 4.320 0.001 0.000 0.217 40 A C 2.056 179.647 177.584 0.012 0.000 1.186 40 A CA 2.256 54.304 52.037 0.018 0.000 0.624 40 A CB -0.741 18.272 19.000 0.022 0.000 0.822 40 A HN 0.610 nan 8.150 nan 0.000 0.444 41 N N -0.118 118.584 118.700 0.003 0.000 2.166 41 N HA -0.117 4.624 4.740 0.001 0.000 0.186 41 N C 2.018 177.525 175.510 -0.006 0.000 1.019 41 N CA 1.472 54.521 53.050 -0.002 0.000 0.856 41 N CB -0.558 37.925 38.487 -0.007 0.000 0.993 41 N HN 0.515 nan 8.380 nan 0.000 0.426 42 S N 0.729 116.422 115.700 -0.012 0.000 2.356 42 S HA -0.020 4.450 4.470 0.001 0.000 0.223 42 S C 1.863 176.456 174.600 -0.012 0.000 1.032 42 S CA 0.575 58.763 58.200 -0.021 0.000 1.005 42 S CB -0.079 63.102 63.200 -0.032 0.000 0.867 42 S HN 0.087 nan 8.310 nan 0.000 0.449 43 I N 1.719 122.287 120.570 -0.003 0.000 2.226 43 I HA -0.080 4.091 4.170 0.001 0.000 0.245 43 I C 2.446 178.578 176.117 0.024 0.000 1.100 43 I CA 0.896 62.202 61.300 0.010 0.000 1.374 43 I CB -1.613 36.399 38.000 0.020 0.000 1.057 43 I HN 0.213 nan 8.210 nan 0.000 0.413 44 V N 0.692 120.619 119.914 0.022 0.000 2.295 44 V HA -0.258 3.862 4.120 0.001 0.000 0.246 44 V C 2.628 178.741 176.094 0.031 0.000 1.049 44 V CA 1.990 64.305 62.300 0.025 0.000 1.024 44 V CB -0.750 31.080 31.823 0.012 0.000 0.648 44 V HN 0.371 nan 8.190 nan 0.000 0.447 45 S N -0.562 115.151 115.700 0.023 0.000 2.353 45 S HA -0.291 4.179 4.470 0.001 0.000 0.222 45 S C 1.988 176.635 174.600 0.080 0.000 1.035 45 S CA 1.747 59.967 58.200 0.033 0.000 1.025 45 S CB -0.381 62.817 63.200 -0.002 0.000 0.902 45 S HN 0.667 nan 8.310 nan 0.000 0.440 46 Q N 0.590 120.426 119.800 0.060 0.000 2.096 46 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 46 Q C 2.249 178.342 176.000 0.155 0.000 0.982 46 Q CA 1.195 57.064 55.803 0.110 0.000 0.850 46 Q CB -0.454 28.315 28.738 0.053 0.000 0.901 46 Q HN 0.471 nan 8.270 nan 0.000 0.422 47 L N 0.254 121.534 121.223 0.095 0.000 2.046 47 L HA -0.219 4.121 4.340 0.001 0.000 0.208 47 L C 2.306 179.232 176.870 0.093 0.000 1.077 47 L CA 1.012 55.900 54.840 0.081 0.000 0.747 47 L CB -0.372 41.723 42.059 0.061 0.000 0.896 47 L HN 0.271 nan 8.230 nan 0.000 0.432 48 L N -1.685 119.600 121.223 0.104 0.000 2.056 48 L HA -0.224 4.117 4.340 0.001 0.000 0.207 48 L C 2.549 179.493 176.870 0.124 0.000 1.078 48 L CA 1.039 55.939 54.840 0.101 0.000 0.749 48 L CB -0.587 41.520 42.059 0.080 0.000 0.901 48 L HN 0.172 nan 8.230 nan 0.000 0.433 49 F N 1.090 121.046 119.950 0.011 0.000 2.069 49 F HA -0.240 4.287 4.527 0.001 0.000 0.298 49 F C 2.244 178.049 175.800 0.009 0.000 1.113 49 F CA 1.633 59.638 58.000 0.008 0.000 1.214 49 F CB -0.332 38.670 39.000 0.003 0.000 0.978 49 F HN -0.146 nan 8.300 nan 0.000 0.474 50 L N -0.142 121.061 121.223 -0.033 0.000 2.083 50 L HA -0.196 4.145 4.340 0.001 0.000 0.209 50 L C 2.741 179.533 176.870 -0.131 0.000 1.083 50 L CA 1.166 55.923 54.840 -0.140 0.000 0.752 50 L CB -1.209 40.852 42.059 0.003 0.000 0.899 50 L HN 0.277 nan 8.230 nan 0.000 0.433 51 A N -0.140 122.648 122.820 -0.054 0.000 1.969 51 A HA -0.093 4.227 4.320 0.001 0.000 0.218 51 A C 2.490 180.037 177.584 -0.062 0.000 1.169 51 A CA 1.573 53.590 52.037 -0.033 0.000 0.635 51 A CB -0.476 18.539 19.000 0.025 0.000 0.810 51 A HN 0.407 nan 8.150 nan 0.000 0.445 52 A N -0.477 122.284 122.820 -0.097 0.000 1.898 52 A HA -0.055 4.265 4.320 0.001 0.000 0.214 52 A C 1.917 179.395 177.584 -0.177 0.000 1.183 52 A CA 1.357 53.329 52.037 -0.110 0.000 0.622 52 A CB -0.361 18.583 19.000 -0.093 0.000 0.824 52 A HN 0.396 nan 8.150 nan 0.000 0.444 53 E N -0.259 119.751 120.200 -0.318 0.000 2.118 53 E HA -0.129 4.222 4.350 0.001 0.000 0.195 53 E C -0.361 176.136 176.600 -0.171 0.000 0.992 53 E CA 1.279 57.492 56.400 -0.312 0.000 0.804 53 E CB -0.020 29.398 29.700 -0.470 0.000 0.741 53 E HN 0.548 nan 8.360 nan 0.000 0.458 54 D N -1.631 118.687 120.400 -0.137 0.000 2.296 54 D HA 0.046 4.687 4.640 0.001 0.000 0.224 54 D C -2.420 173.840 176.300 -0.066 0.000 1.324 54 D CA -1.134 52.815 54.000 -0.085 0.000 0.940 54 D CB 1.100 41.855 40.800 -0.074 0.000 1.492 54 D HN -0.192 nan 8.370 nan 0.000 0.531 55 P HA -0.010 nan 4.420 nan 0.000 0.239 55 P C 0.512 177.788 177.300 -0.039 0.000 1.184 55 P CA 0.499 63.573 63.100 -0.043 0.000 0.760 55 P CB 0.778 32.455 31.700 -0.038 0.000 0.884 56 E N 0.506 120.684 120.200 -0.037 0.000 2.152 56 E HA 0.093 4.444 4.350 0.001 0.000 0.195 56 E C 0.652 177.237 176.600 -0.025 0.000 0.934 56 E CA 0.399 56.781 56.400 -0.030 0.000 0.869 56 E CB -0.365 29.319 29.700 -0.027 0.000 0.842 56 E HN 0.317 nan 8.360 nan 0.000 0.472 57 K N 2.675 123.059 120.400 -0.026 0.000 2.489 57 K HA -0.006 4.315 4.320 0.001 0.000 0.278 57 K C 0.571 177.161 176.600 -0.016 0.000 1.000 57 K CA 0.133 56.408 56.287 -0.020 0.000 1.012 57 K CB 0.340 32.826 32.500 -0.024 0.000 0.903 57 K HN 0.185 nan 8.250 nan 0.000 0.485 58 E N 2.797 122.994 120.200 -0.006 0.000 2.409 58 E HA 0.170 4.520 4.350 0.001 0.000 0.257 58 E C -0.390 176.208 176.600 -0.002 0.000 1.150 58 E CA -0.247 56.155 56.400 0.003 0.000 0.942 58 E CB 0.625 30.337 29.700 0.020 0.000 0.979 58 E HN 0.345 nan 8.360 nan 0.000 0.447 59 I N 1.107 121.678 120.570 0.003 0.000 2.569 59 I HA 0.199 4.369 4.170 0.001 0.000 0.296 59 I C -0.581 175.534 176.117 -0.003 0.000 1.028 59 I CA -0.969 60.326 61.300 -0.008 0.000 1.082 59 I CB 2.208 40.207 38.000 -0.003 0.000 1.264 59 I HN 0.437 nan 8.210 nan 0.000 0.429 60 S N 5.721 121.391 115.700 -0.050 0.000 2.437 60 S HA 0.507 4.977 4.470 0.001 0.000 0.305 60 S C -0.676 173.850 174.600 -0.123 0.000 1.109 60 S CA -0.428 57.734 58.200 -0.064 0.000 1.099 60 S CB 1.313 64.427 63.200 -0.144 0.000 1.004 60 S HN 0.363 nan 8.310 nan 0.000 0.475 61 L N 5.437 126.672 121.223 0.019 0.000 2.295 61 L HA 0.492 4.832 4.340 0.001 0.000 0.281 61 L C -1.637 175.366 176.870 0.222 0.000 1.018 61 L CA -0.428 54.442 54.840 0.050 0.000 0.841 61 L CB 0.043 42.147 42.059 0.075 0.000 1.218 61 L HN 0.490 nan 8.230 nan 0.000 0.424 62 Y N 5.808 126.136 120.300 0.047 0.000 2.359 62 Y HA 0.442 4.992 4.550 0.001 0.000 0.334 62 Y C 0.268 176.193 175.900 0.042 0.000 1.058 62 Y CA -0.988 57.139 58.100 0.047 0.000 1.244 62 Y CB 0.732 39.221 38.460 0.047 0.000 1.187 62 Y HN 0.418 nan 8.280 nan 0.000 0.510 63 I N 4.130 124.818 120.570 0.196 0.000 2.418 63 I HA 0.270 4.440 4.170 0.001 0.000 0.287 63 I C -0.293 175.873 176.117 0.083 0.000 1.008 63 I CA -0.647 60.726 61.300 0.120 0.000 1.104 63 I CB 1.606 39.670 38.000 0.106 0.000 1.264 63 I HN 0.459 nan 8.210 nan 0.000 0.438 64 N N 4.577 123.319 118.700 0.070 0.000 2.675 64 N HA 0.324 5.064 4.740 0.001 0.000 0.254 64 N C -1.646 173.891 175.510 0.046 0.000 1.224 64 N CA -0.128 52.953 53.050 0.052 0.000 0.777 64 N CB 1.434 39.952 38.487 0.051 0.000 1.256 64 N HN 0.601 nan 8.380 nan 0.000 0.531 65 S N 2.666 118.392 115.700 0.044 0.000 2.537 65 S HA 0.590 5.060 4.470 0.001 0.000 0.270 65 S C -2.502 172.119 174.600 0.034 0.000 1.142 65 S CA -1.011 57.212 58.200 0.039 0.000 0.870 65 S CB 1.775 65.000 63.200 0.041 0.000 1.112 65 S HN 0.295 nan 8.310 nan 0.000 0.466 66 P HA 0.297 nan 4.420 nan 0.000 0.249 66 P C 0.935 178.246 177.300 0.017 0.000 1.229 66 P CA 1.007 64.123 63.100 0.026 0.000 0.788 66 P CB -0.218 31.504 31.700 0.036 0.000 1.072 67 G N -0.911 107.904 108.800 0.026 0.000 2.482 67 G HA2 0.244 4.204 3.960 0.001 0.000 0.214 67 G HA3 0.244 4.204 3.960 0.001 0.000 0.214 67 G C -0.156 174.763 174.900 0.032 0.000 1.271 67 G CA -0.297 44.822 45.100 0.032 0.000 0.944 67 G HN 0.623 nan 8.290 nan 0.000 0.568 68 G N -1.753 107.066 108.800 0.031 0.000 2.441 68 G HA2 0.574 4.535 3.960 0.001 0.000 0.222 68 G HA3 0.574 4.535 3.960 0.001 0.000 0.222 68 G C 0.269 175.172 174.900 0.006 0.000 1.254 68 G CA 0.978 46.090 45.100 0.021 0.000 0.959 68 G HN 2.320 nan 8.290 nan 0.000 0.474 69 S N -0.053 115.647 115.700 -0.001 0.000 2.546 69 S HA 0.201 4.671 4.470 0.001 0.000 0.290 69 S C 1.871 176.453 174.600 -0.030 0.000 1.290 69 S CA 0.196 58.387 58.200 -0.015 0.000 1.069 69 S CB -0.128 63.067 63.200 -0.010 0.000 0.846 69 S HN 0.510 nan 8.310 nan 0.000 0.495 70 I N 4.054 124.591 120.570 -0.054 0.000 2.226 70 I HA -0.171 4.000 4.170 0.001 0.000 0.245 70 I C 2.759 178.831 176.117 -0.075 0.000 1.100 70 I CA 1.636 62.879 61.300 -0.096 0.000 1.374 70 I CB -0.981 36.947 38.000 -0.120 0.000 1.057 70 I HN 0.870 nan 8.210 nan 0.000 0.413 71 T N -0.500 114.027 114.554 -0.045 0.000 2.777 71 T HA -0.093 4.257 4.350 0.001 0.000 0.266 71 T C 2.055 176.756 174.700 0.001 0.000 1.040 71 T CA 1.002 63.089 62.100 -0.022 0.000 1.141 71 T CB -0.528 68.331 68.868 -0.016 0.000 0.868 71 T HN 0.327 nan 8.240 nan 0.000 0.444 72 A N 1.859 124.680 122.820 0.002 0.000 1.908 72 A HA 0.208 4.528 4.320 0.001 0.000 0.218 72 A C 2.740 180.348 177.584 0.039 0.000 1.181 72 A CA 1.813 53.860 52.037 0.017 0.000 0.627 72 A CB -1.658 17.350 19.000 0.012 0.000 0.818 72 A HN 0.644 nan 8.150 nan 0.000 0.445 73 G N -1.013 107.805 108.800 0.030 0.000 2.418 73 G HA2 -0.179 3.781 3.960 0.001 0.000 0.217 73 G HA3 -0.179 3.781 3.960 0.001 0.000 0.217 73 G C 1.437 176.413 174.900 0.127 0.000 1.158 73 G CA 1.256 46.397 45.100 0.068 0.000 0.771 73 G HN 0.335 nan 8.290 nan 0.000 0.545 74 M N 1.275 120.918 119.600 0.073 0.000 2.279 74 M HA 0.122 4.602 4.480 0.001 0.000 0.264 74 M C 2.892 179.313 176.300 0.201 0.000 1.062 74 M CA 0.778 56.169 55.300 0.152 0.000 1.099 74 M CB -1.213 31.421 32.600 0.058 0.000 1.394 74 M HN 0.319 nan 8.290 nan 0.000 0.426 75 A N 0.352 123.243 122.820 0.119 0.000 1.898 75 A HA -0.110 4.211 4.320 0.001 0.000 0.216 75 A C 2.280 179.927 177.584 0.106 0.000 1.181 75 A CA 1.270 53.362 52.037 0.091 0.000 0.620 75 A CB -0.695 18.335 19.000 0.050 0.000 0.819 75 A HN 0.450 nan 8.150 nan 0.000 0.442 76 I N -2.146 118.501 120.570 0.130 0.000 2.202 76 I HA -0.223 3.948 4.170 0.001 0.000 0.242 76 I C 2.465 178.682 176.117 0.166 0.000 1.091 76 I CA 1.633 63.009 61.300 0.127 0.000 1.368 76 I CB -0.489 37.589 38.000 0.130 0.000 1.058 76 I HN 0.519 nan 8.210 nan 0.000 0.410 77 Y N 2.196 122.570 120.300 0.123 0.000 2.097 77 Y HA -0.350 4.201 4.550 0.001 0.000 0.282 77 Y C 2.184 178.154 175.900 0.116 0.000 1.152 77 Y CA 1.994 60.181 58.100 0.144 0.000 1.136 77 Y CB -0.404 38.215 38.460 0.264 0.000 0.975 77 Y HN 0.176 nan 8.280 nan 0.000 0.498 78 D N -0.853 119.629 120.400 0.137 0.000 2.144 78 D HA -0.150 4.491 4.640 0.001 0.000 0.199 78 D C 2.141 178.449 176.300 0.014 0.000 0.984 78 D CA 1.914 55.936 54.000 0.037 0.000 0.834 78 D CB -0.388 40.487 40.800 0.125 0.000 0.955 78 D HN 0.416 nan 8.370 nan 0.000 0.465 79 T N 0.369 114.944 114.554 0.035 0.000 2.777 79 T HA -0.078 4.273 4.350 0.001 0.000 0.266 79 T C 2.113 176.848 174.700 0.058 0.000 1.040 79 T CA 0.799 62.931 62.100 0.055 0.000 1.141 79 T CB -0.122 68.769 68.868 0.039 0.000 0.868 79 T HN 0.141 nan 8.240 nan 0.000 0.444 80 M N 0.930 120.526 119.600 -0.008 0.000 2.149 80 M HA -0.132 4.348 4.480 0.001 0.000 0.261 80 M C 2.492 178.743 176.300 -0.081 0.000 1.064 80 M CA 1.305 56.582 55.300 -0.038 0.000 1.102 80 M CB -0.295 32.267 32.600 -0.063 0.000 1.369 80 M HN 0.104 nan 8.290 nan 0.000 0.408 81 Q N -0.780 118.924 119.800 -0.161 0.000 2.172 81 Q HA -0.061 4.280 4.340 0.001 0.000 0.200 81 Q C 1.924 177.899 176.000 -0.042 0.000 0.964 81 Q CA 1.380 57.087 55.803 -0.160 0.000 0.855 81 Q CB -0.639 27.937 28.738 -0.271 0.000 0.918 81 Q HN 0.533 nan 8.270 nan 0.000 0.444 82 F N 2.196 122.090 119.950 -0.094 0.000 2.128 82 F HA -0.016 4.511 4.527 0.000 0.000 0.295 82 F C 1.237 177.012 175.800 -0.042 0.000 1.100 82 F CA 0.120 58.088 58.000 -0.053 0.000 1.260 82 F CB 0.059 39.038 39.000 -0.035 0.000 1.009 82 F HN -0.004 nan 8.300 nan 0.000 0.476 83 I N -0.155 120.494 120.570 0.132 0.000 2.813 83 I HA 0.044 4.214 4.170 0.001 0.000 0.287 83 I C 0.958 177.027 176.117 -0.079 0.000 1.196 83 I CA -0.588 60.739 61.300 0.045 0.000 1.421 83 I CB 0.902 38.957 38.000 0.091 0.000 1.365 83 I HN 0.015 nan 8.210 nan 0.000 0.591 84 K N 3.574 123.920 120.400 -0.091 0.000 2.025 84 K HA 0.084 4.405 4.320 0.001 0.000 0.207 84 K C -1.693 174.872 176.600 -0.058 0.000 1.049 84 K CA 0.800 57.031 56.287 -0.093 0.000 0.933 84 K CB -1.857 30.594 32.500 -0.082 0.000 0.714 84 K HN 0.564 nan 8.250 nan 0.000 0.438 85 P HA -0.052 nan 4.420 nan 0.000 0.262 85 P C -0.759 176.529 177.300 -0.020 0.000 1.182 85 P CA 0.326 63.411 63.100 -0.025 0.000 0.761 85 P CB 0.468 32.157 31.700 -0.018 0.000 0.795 86 K N 2.417 122.808 120.400 -0.015 0.000 2.368 86 K HA 0.225 4.545 4.320 0.001 0.000 0.282 86 K C -0.354 176.251 176.600 0.007 0.000 1.035 86 K CA -0.311 55.971 56.287 -0.008 0.000 0.973 86 K CB 0.483 32.982 32.500 -0.002 0.000 0.957 86 K HN 0.159 nan 8.250 nan 0.000 0.474 87 V N 3.002 122.922 119.914 0.010 0.000 2.328 87 V HA 0.141 4.261 4.120 0.001 0.000 0.278 87 V C 0.401 176.529 176.094 0.056 0.000 1.021 87 V CA -0.783 61.534 62.300 0.028 0.000 0.838 87 V CB 1.063 32.898 31.823 0.020 0.000 0.999 87 V HN 0.827 nan 8.190 nan 0.000 0.447 88 S N 3.470 119.225 115.700 0.091 0.000 2.610 88 S HA 0.750 5.220 4.470 0.001 0.000 0.273 88 S C 0.058 174.766 174.600 0.179 0.000 1.274 88 S CA -0.480 57.818 58.200 0.163 0.000 1.023 88 S CB 1.571 64.917 63.200 0.243 0.000 0.962 88 S HN 0.892 nan 8.310 nan 0.000 0.523 89 T N -0.738 113.950 114.554 0.223 0.000 2.861 89 T HA 0.708 5.059 4.350 0.001 0.000 0.287 89 T C -0.913 173.955 174.700 0.280 0.000 1.003 89 T CA -0.745 61.484 62.100 0.215 0.000 0.977 89 T CB 0.658 69.609 68.868 0.138 0.000 0.996 89 T HN 0.454 nan 8.240 nan 0.000 0.448 90 I N 2.051 122.780 120.570 0.264 0.000 2.439 90 I HA 0.379 4.549 4.170 0.001 0.000 0.285 90 I C 0.111 176.283 176.117 0.092 0.000 1.021 90 I CA -0.775 60.629 61.300 0.173 0.000 1.091 90 I CB 1.568 39.573 38.000 0.008 0.000 1.242 90 I HN 0.964 nan 8.210 nan 0.000 0.439 91 C N 8.790 128.135 119.300 0.075 0.000 2.349 91 C HA 0.686 5.146 4.460 0.001 0.000 0.348 91 C C 0.341 175.335 174.990 0.007 0.000 1.223 91 C CA -0.604 58.443 59.018 0.048 0.000 1.746 91 C CB -1.613 26.159 27.740 0.052 0.000 2.360 91 C HN 0.701 nan 8.230 nan 0.000 0.533 92 I N 5.686 126.252 120.570 -0.006 0.000 2.406 92 I HA 0.752 4.922 4.170 0.001 0.000 0.290 92 I C 0.700 176.819 176.117 0.005 0.000 0.999 92 I CA 0.480 61.764 61.300 -0.028 0.000 1.124 92 I CB 1.335 39.291 38.000 -0.075 0.000 1.289 92 I HN 0.923 nan 8.210 nan 0.000 0.441 93 G N 5.661 114.465 108.800 0.006 0.000 5.356 93 G HA2 -0.318 3.642 3.960 0.001 0.000 0.309 93 G HA3 -0.318 3.642 3.960 0.001 0.000 0.309 93 G C -0.179 174.738 174.900 0.029 0.000 1.451 93 G CA 0.804 45.914 45.100 0.017 0.000 0.978 93 G HN 0.957 nan 8.290 nan 0.000 0.771 94 M N 0.514 120.136 119.600 0.037 0.000 2.365 94 M HA 0.796 5.276 4.480 0.001 0.000 0.287 94 M C -1.115 175.212 176.300 0.044 0.000 1.154 94 M CA 0.233 55.562 55.300 0.048 0.000 0.941 94 M CB 2.093 34.729 32.600 0.060 0.000 1.704 94 M HN 1.953 nan 8.290 nan 0.000 0.479 95 A N 3.610 126.454 122.820 0.040 0.000 2.545 95 A HA 0.935 5.255 4.320 0.001 0.000 0.300 95 A C -1.071 176.514 177.584 0.002 0.000 1.252 95 A CA -0.079 51.978 52.037 0.033 0.000 0.753 95 A CB 0.276 19.301 19.000 0.042 0.000 1.144 95 A HN 1.293 nan 8.150 nan 0.000 0.457 96 A N 1.683 124.493 122.820 -0.017 0.000 2.355 96 A HA 0.905 5.225 4.320 0.001 0.000 0.324 96 A C 0.743 178.262 177.584 -0.107 0.000 1.117 96 A CA 0.345 52.320 52.037 -0.103 0.000 0.785 96 A CB 1.018 19.950 19.000 -0.115 0.000 1.254 96 A HN 2.235 nan 8.150 nan 0.000 0.453 97 S N -0.162 115.408 115.700 -0.216 0.000 4.114 97 S HA -0.244 4.226 4.470 0.001 0.000 0.618 97 S C 1.546 176.167 174.600 0.036 0.000 1.937 97 S CA 1.604 59.741 58.200 -0.105 0.000 4.228 97 S CB -1.102 62.101 63.200 0.005 0.000 0.216 97 S HN 0.899 nan 8.310 nan 0.000 0.528 98 M N 1.637 121.268 119.600 0.053 0.000 2.374 98 M HA 0.026 4.506 4.480 0.001 0.000 0.264 98 M C 2.236 178.627 176.300 0.151 0.000 1.067 98 M CA 1.976 57.327 55.300 0.085 0.000 1.103 98 M CB -2.101 30.515 32.600 0.027 0.000 1.402 98 M HN 0.690 nan 8.290 nan 0.000 0.444 99 G N -0.266 108.590 108.800 0.093 0.000 2.408 99 G HA2 -0.025 3.935 3.960 0.001 0.000 0.217 99 G HA3 -0.025 3.935 3.960 0.001 0.000 0.217 99 G C 1.640 176.600 174.900 0.099 0.000 1.150 99 G CA 0.929 46.084 45.100 0.091 0.000 0.776 99 G HN 0.530 nan 8.290 nan 0.000 0.542 100 A N 0.213 123.081 122.820 0.079 0.000 1.969 100 A HA 0.141 4.461 4.320 0.001 0.000 0.218 100 A C 2.108 179.763 177.584 0.117 0.000 1.169 100 A CA 1.298 53.375 52.037 0.068 0.000 0.635 100 A CB -0.470 18.540 19.000 0.016 0.000 0.810 100 A HN 0.354 nan 8.150 nan 0.000 0.445 101 F N 0.619 120.572 119.950 0.004 0.000 2.102 101 F HA -0.110 4.417 4.527 0.000 0.000 0.298 101 F C 1.897 177.725 175.800 0.046 0.000 1.105 101 F CA 1.654 59.655 58.000 0.002 0.000 1.239 101 F CB -0.209 38.773 39.000 -0.031 0.000 0.991 101 F HN 0.132 nan 8.300 nan 0.000 0.474 102 L N -0.504 120.840 121.223 0.202 0.000 2.093 102 L HA -0.189 4.151 4.340 0.001 0.000 0.208 102 L C 2.391 179.300 176.870 0.066 0.000 1.085 102 L CA 0.783 55.711 54.840 0.147 0.000 0.755 102 L CB -0.806 41.365 42.059 0.187 0.000 0.904 102 L HN 0.281 nan 8.230 nan 0.000 0.435 103 L N 0.607 121.867 121.223 0.062 0.000 1.994 103 L HA -0.154 4.186 4.340 0.001 0.000 0.208 103 L C 2.560 179.436 176.870 0.009 0.000 1.071 103 L CA 2.139 57.010 54.840 0.051 0.000 0.745 103 L CB -0.704 41.388 42.059 0.055 0.000 0.892 103 L HN 0.126 nan 8.230 nan 0.000 0.431 104 A N -0.836 121.964 122.820 -0.034 0.000 2.172 104 A HA 0.125 4.445 4.320 0.001 0.000 0.216 104 A C 2.181 179.701 177.584 -0.106 0.000 1.154 104 A CA 1.171 53.165 52.037 -0.071 0.000 0.701 104 A CB -0.948 17.999 19.000 -0.089 0.000 0.789 104 A HN 0.576 nan 8.150 nan 0.000 0.465 105 A N -0.323 122.431 122.820 -0.110 0.000 2.251 105 A HA 0.469 4.790 4.320 0.001 0.000 0.209 105 A C 1.351 178.934 177.584 -0.002 0.000 1.187 105 A CA 0.518 52.532 52.037 -0.038 0.000 0.823 105 A CB -0.764 18.288 19.000 0.087 0.000 0.846 105 A HN 0.640 nan 8.150 nan 0.000 0.486 106 G N -0.165 108.636 108.800 0.000 0.000 2.594 106 G HA2 0.348 4.308 3.960 0.001 0.000 0.243 106 G HA3 0.348 4.308 3.960 0.001 0.000 0.243 106 G C -0.023 174.873 174.900 -0.005 0.000 1.229 106 G CA -0.212 44.897 45.100 0.015 0.000 0.843 106 G HN 0.357 nan 8.290 nan 0.000 0.578 107 E N 0.074 120.276 120.200 0.003 0.000 2.765 107 E HA -0.040 4.310 4.350 0.001 0.000 0.256 107 E C 0.549 177.134 176.600 -0.025 0.000 0.935 107 E CA 0.071 56.466 56.400 -0.009 0.000 0.954 107 E CB 0.409 30.114 29.700 0.008 0.000 0.908 107 E HN 0.319 nan 8.360 nan 0.000 0.500 108 K N 3.585 123.965 120.400 -0.033 0.000 2.466 108 K HA 0.173 4.494 4.320 0.001 0.000 0.278 108 K C 0.999 177.565 176.600 -0.056 0.000 1.048 108 K CA 1.436 57.696 56.287 -0.046 0.000 1.088 108 K CB -0.263 32.215 32.500 -0.038 0.000 0.884 108 K HN 0.712 nan 8.250 nan 0.000 0.478 109 G N 3.557 112.303 108.800 -0.090 0.000 2.217 109 G HA2 -0.277 3.683 3.960 0.001 0.000 0.246 109 G HA3 -0.277 3.683 3.960 0.001 0.000 0.246 109 G C 0.604 175.394 174.900 -0.184 0.000 0.990 109 G CA 0.435 45.466 45.100 -0.114 0.000 0.627 109 G HN 0.536 nan 8.290 nan 0.000 0.522 110 K N 0.718 121.030 120.400 -0.147 0.000 2.593 110 K HA 0.405 4.726 4.320 0.001 0.000 0.208 110 K C 0.721 177.222 176.600 -0.166 0.000 1.051 110 K CA -0.192 56.032 56.287 -0.105 0.000 1.111 110 K CB 0.180 32.734 32.500 0.090 0.000 0.849 110 K HN 0.404 nan 8.250 nan 0.000 0.479 111 R N 0.576 120.870 120.500 -0.343 0.000 2.229 111 R HA 0.319 4.659 4.340 0.001 0.000 0.332 111 R C -0.933 175.171 176.300 -0.327 0.000 0.989 111 R CA -0.538 55.455 56.100 -0.178 0.000 0.842 111 R CB 0.777 31.019 30.300 -0.098 0.000 1.119 111 R HN -0.001 nan 8.270 nan 0.000 0.456 112 Y N 0.552 120.871 120.300 0.031 0.000 2.621 112 Y HA 0.778 5.328 4.550 0.001 0.000 0.334 112 Y C 0.085 175.990 175.900 0.009 0.000 1.074 112 Y CA -1.210 56.901 58.100 0.018 0.000 1.149 112 Y CB 1.999 40.469 38.460 0.015 0.000 1.302 112 Y HN 0.570 nan 8.280 nan 0.000 0.501 113 A N 1.124 124.051 122.820 0.179 0.000 2.540 113 A HA 0.616 4.936 4.320 0.001 0.000 0.297 113 A C -1.511 176.108 177.584 0.059 0.000 1.056 113 A CA -0.747 51.342 52.037 0.087 0.000 0.700 113 A CB 0.856 19.892 19.000 0.060 0.000 1.280 113 A HN 0.723 nan 8.150 nan 0.000 0.398 114 L N 2.288 123.522 121.223 0.018 0.000 2.473 114 L HA 0.187 4.528 4.340 0.001 0.000 0.268 114 L C -1.272 175.606 176.870 0.013 0.000 1.215 114 L CA -1.570 53.270 54.840 0.001 0.000 0.823 114 L CB 0.719 42.761 42.059 -0.027 0.000 1.099 114 L HN 0.538 nan 8.230 nan 0.000 0.483 115 P HA -0.168 nan 4.420 nan 0.000 0.216 115 P C 0.236 177.542 177.300 0.010 0.000 1.157 115 P CA 1.592 64.699 63.100 0.011 0.000 0.880 115 P CB 0.126 31.830 31.700 0.007 0.000 0.791 116 N N -1.901 116.802 118.700 0.005 0.000 2.251 116 N HA 0.119 4.859 4.740 0.001 0.000 0.217 116 N C -0.197 175.318 175.510 0.008 0.000 1.124 116 N CA -0.085 52.968 53.050 0.005 0.000 0.843 116 N CB 0.038 38.524 38.487 -0.001 0.000 1.024 116 N HN -0.013 nan 8.380 nan 0.000 0.501 117 S N 0.602 116.310 115.700 0.013 0.000 2.589 117 S HA 0.082 4.553 4.470 0.001 0.000 0.265 117 S C 0.204 174.822 174.600 0.030 0.000 1.342 117 S CA -0.026 58.186 58.200 0.020 0.000 1.005 117 S CB 1.002 64.215 63.200 0.022 0.000 0.909 117 S HN 0.268 nan 8.310 nan 0.000 0.555 118 E N 0.206 120.431 120.200 0.042 0.000 2.314 118 E HA 0.590 4.941 4.350 0.001 0.000 0.272 118 E C -1.910 174.729 176.600 0.066 0.000 0.884 118 E CA -0.598 55.841 56.400 0.065 0.000 0.753 118 E CB 1.509 31.260 29.700 0.085 0.000 1.213 118 E HN 0.331 nan 8.360 nan 0.000 0.432 119 V N 4.412 124.362 119.914 0.059 0.000 2.638 119 V HA 0.506 4.627 4.120 0.001 0.000 0.306 119 V C -0.475 175.594 176.094 -0.041 0.000 1.052 119 V CA -0.791 61.517 62.300 0.014 0.000 0.885 119 V CB 1.823 33.649 31.823 0.005 0.000 0.999 119 V HN 0.702 nan 8.190 nan 0.000 0.424 120 M N 7.034 126.550 119.600 -0.140 0.000 2.327 120 M HA 0.682 5.162 4.480 0.001 0.000 0.298 120 M C -1.560 174.521 176.300 -0.364 0.000 1.065 120 M CA -0.537 54.541 55.300 -0.370 0.000 0.916 120 M CB 1.904 34.065 32.600 -0.731 0.000 1.630 120 M HN 0.801 nan 8.290 nan 0.000 0.442 121 I N 2.163 122.528 120.570 -0.340 0.000 2.785 121 I HA 0.776 4.947 4.170 0.001 0.000 0.302 121 I C -0.878 175.147 176.117 -0.153 0.000 1.069 121 I CA -0.513 60.661 61.300 -0.211 0.000 1.045 121 I CB 2.478 40.434 38.000 -0.074 0.000 1.236 121 I HN 0.980 nan 8.210 nan 0.000 0.429 122 H N 2.126 121.129 119.070 -0.113 0.000 3.150 122 H HA 0.417 4.974 4.556 0.001 0.000 0.270 122 H C -1.686 173.601 175.328 -0.068 0.000 1.573 122 H CA -1.198 54.788 56.048 -0.102 0.000 1.195 122 H CB 0.902 30.587 29.762 -0.130 0.000 1.874 122 H HN 0.754 nan 8.280 nan 0.000 0.691 123 Q N 0.384 120.114 119.800 -0.117 0.000 2.204 123 Q HA 0.579 4.920 4.340 0.001 0.000 0.254 123 Q C -2.863 172.924 176.000 -0.355 0.000 0.981 123 Q CA -2.090 53.609 55.803 -0.174 0.000 0.897 123 Q CB 1.765 30.431 28.738 -0.120 0.000 1.273 123 Q HN 0.274 nan 8.270 nan 0.000 0.464 124 P HA 0.066 nan 4.420 nan 0.000 0.269 124 P C -1.062 176.111 177.300 -0.212 0.000 1.215 124 P CA 0.143 63.124 63.100 -0.199 0.000 0.780 124 P CB 0.449 32.069 31.700 -0.133 0.000 0.898 125 L N 1.451 122.567 121.223 -0.179 0.000 2.342 125 L HA 0.874 5.215 4.340 0.001 0.000 0.271 125 L C 0.815 177.635 176.870 -0.083 0.000 1.008 125 L CA -0.196 54.563 54.840 -0.135 0.000 0.818 125 L CB 2.115 44.100 42.059 -0.125 0.000 1.296 125 L HN 0.576 nan 8.230 nan 0.000 0.427 126 G N 0.236 108.998 108.800 -0.064 0.000 2.490 126 G HA2 0.646 4.607 3.960 0.001 0.000 0.308 126 G HA3 0.646 4.607 3.960 0.001 0.000 0.308 126 G C -1.562 173.316 174.900 -0.036 0.000 1.286 126 G CA 0.025 45.097 45.100 -0.047 0.000 0.825 126 G HN 0.860 nan 8.290 nan 0.000 0.479 127 G N -1.865 106.918 108.800 -0.030 0.000 2.695 127 G HA2 0.932 4.892 3.960 0.001 0.000 0.290 127 G HA3 0.932 4.892 3.960 0.001 0.000 0.290 127 G C -1.217 173.670 174.900 -0.021 0.000 1.410 127 G CA 0.213 45.299 45.100 -0.023 0.000 0.844 127 G HN 1.974 nan 8.290 nan 0.000 0.478 128 A N 0.159 122.969 122.820 -0.018 0.000 2.500 128 A HA 0.721 5.041 4.320 0.001 0.000 0.291 128 A C -1.294 176.283 177.584 -0.013 0.000 1.048 128 A CA -0.418 51.609 52.037 -0.016 0.000 0.791 128 A CB 2.148 21.138 19.000 -0.017 0.000 1.309 128 A HN 0.637 nan 8.150 nan 0.000 0.397 129 Q N 1.195 120.988 119.800 -0.011 0.000 2.331 129 Q HA 0.711 5.052 4.340 0.001 0.000 0.272 129 Q C -0.025 175.970 176.000 -0.008 0.000 1.062 129 Q CA 0.563 56.360 55.803 -0.009 0.000 0.806 129 Q CB 2.118 30.851 28.738 -0.008 0.000 1.312 129 Q HN 2.391 nan 8.270 nan 0.000 0.431 130 G N 2.397 111.193 108.800 -0.007 0.000 2.250 130 G HA2 -0.085 3.876 3.960 0.001 0.000 0.252 130 G HA3 -0.085 3.876 3.960 0.001 0.000 0.252 130 G C -1.232 173.664 174.900 -0.006 0.000 1.325 130 G CA -0.816 44.280 45.100 -0.007 0.000 1.091 130 G HN 0.527 nan 8.290 nan 0.000 0.476 131 Q N 0.044 119.841 119.800 -0.006 0.000 2.454 131 Q HA 0.488 4.829 4.340 0.001 0.000 0.247 131 Q C 1.802 177.798 176.000 -0.006 0.000 1.028 131 Q CA 0.113 55.913 55.803 -0.006 0.000 0.910 131 Q CB 1.056 29.791 28.738 -0.005 0.000 1.276 131 Q HN 1.152 nan 8.270 nan 0.000 0.489 132 A N 1.529 124.346 122.820 -0.006 0.000 1.917 132 A HA -0.223 4.097 4.320 0.001 0.000 0.219 132 A C 2.082 179.661 177.584 -0.007 0.000 1.182 132 A CA 2.378 54.411 52.037 -0.006 0.000 0.633 132 A CB -0.940 18.056 19.000 -0.006 0.000 0.819 132 A HN 0.831 nan 8.150 nan 0.000 0.448 133 T N -0.387 114.163 114.554 -0.006 0.000 2.788 133 T HA -0.133 4.217 4.350 0.001 0.000 0.268 133 T C 1.751 176.446 174.700 -0.007 0.000 1.044 133 T CA 1.734 63.830 62.100 -0.006 0.000 1.139 133 T CB -0.208 68.657 68.868 -0.006 0.000 0.867 133 T HN 0.688 nan 8.240 nan 0.000 0.454 134 E N 0.235 120.431 120.200 -0.008 0.000 2.072 134 E HA -0.029 4.322 4.350 0.001 0.000 0.190 134 E C 2.166 178.759 176.600 -0.010 0.000 0.982 134 E CA 0.605 56.999 56.400 -0.009 0.000 0.803 134 E CB -0.025 29.671 29.700 -0.008 0.000 0.755 134 E HN 0.322 nan 8.360 nan 0.000 0.453 135 I N 1.450 122.014 120.570 -0.010 0.000 2.226 135 I HA -0.250 3.921 4.170 0.001 0.000 0.245 135 I C 2.460 178.570 176.117 -0.013 0.000 1.100 135 I CA 1.432 62.725 61.300 -0.012 0.000 1.374 135 I CB -1.099 36.894 38.000 -0.011 0.000 1.057 135 I HN 0.227 nan 8.210 nan 0.000 0.413 136 E N 1.342 121.535 120.200 -0.011 0.000 2.085 136 E HA -0.216 4.135 4.350 0.001 0.000 0.194 136 E C 2.396 178.988 176.600 -0.012 0.000 0.994 136 E CA 1.219 57.612 56.400 -0.011 0.000 0.801 136 E CB -0.017 29.678 29.700 -0.009 0.000 0.743 136 E HN 0.453 nan 8.360 nan 0.000 0.453 137 I N 0.808 121.371 120.570 -0.012 0.000 2.226 137 I HA -0.247 3.924 4.170 0.001 0.000 0.245 137 I C 2.560 178.668 176.117 -0.015 0.000 1.100 137 I CA 1.023 62.316 61.300 -0.012 0.000 1.374 137 I CB -0.308 37.686 38.000 -0.011 0.000 1.057 137 I HN 0.194 nan 8.210 nan 0.000 0.413 138 A N 0.589 123.399 122.820 -0.016 0.000 1.930 138 A HA -0.073 4.248 4.320 0.001 0.000 0.217 138 A C 2.524 180.094 177.584 -0.023 0.000 1.175 138 A CA 1.582 53.607 52.037 -0.020 0.000 0.627 138 A CB -0.670 18.319 19.000 -0.019 0.000 0.815 138 A HN 0.417 nan 8.150 nan 0.000 0.443 139 A N 0.033 122.840 122.820 -0.021 0.000 1.873 139 A HA -0.139 4.181 4.320 0.001 0.000 0.215 139 A C 2.108 179.678 177.584 -0.023 0.000 1.186 139 A CA 1.731 53.754 52.037 -0.023 0.000 0.616 139 A CB -0.421 18.567 19.000 -0.019 0.000 0.823 139 A HN 0.513 nan 8.150 nan 0.000 0.442 140 K N -0.802 119.587 120.400 -0.019 0.000 2.097 140 K HA -0.162 4.158 4.320 0.001 0.000 0.206 140 K C 2.382 178.970 176.600 -0.021 0.000 1.049 140 K CA 1.524 57.800 56.287 -0.018 0.000 0.933 140 K CB -0.167 32.324 32.500 -0.014 0.000 0.717 140 K HN 0.503 nan 8.250 nan 0.000 0.442 141 R N 1.303 121.789 120.500 -0.023 0.000 2.066 141 R HA -0.055 4.285 4.340 0.001 0.000 0.232 141 R C 2.266 178.545 176.300 -0.035 0.000 1.131 141 R CA 1.167 57.251 56.100 -0.027 0.000 0.955 141 R CB -0.262 30.023 30.300 -0.026 0.000 0.851 141 R HN 0.168 nan 8.270 nan 0.000 0.432 142 I N 0.781 121.328 120.570 -0.039 0.000 2.361 142 I HA -0.240 3.930 4.170 0.001 0.000 0.251 142 I C 1.713 177.800 176.117 -0.051 0.000 1.133 142 I CA 1.046 62.316 61.300 -0.050 0.000 1.413 142 I CB 0.124 38.093 38.000 -0.052 0.000 1.073 142 I HN 0.319 nan 8.210 nan 0.000 0.424 143 L N -0.076 121.123 121.223 -0.040 0.000 2.109 143 L HA -0.189 4.151 4.340 0.001 0.000 0.207 143 L C 2.432 179.282 176.870 -0.034 0.000 1.086 143 L CA 1.014 55.833 54.840 -0.036 0.000 0.760 143 L CB -0.460 41.583 42.059 -0.027 0.000 0.910 143 L HN 0.268 nan 8.230 nan 0.000 0.437 144 L N -0.463 120.741 121.223 -0.031 0.000 2.046 144 L HA -0.234 4.106 4.340 0.001 0.000 0.208 144 L C 2.519 179.365 176.870 -0.040 0.000 1.077 144 L CA 1.175 55.998 54.840 -0.029 0.000 0.747 144 L CB -0.416 41.629 42.059 -0.023 0.000 0.896 144 L HN 0.281 nan 8.230 nan 0.000 0.432 145 L N -0.816 120.375 121.223 -0.054 0.000 2.046 145 L HA -0.220 4.121 4.340 0.001 0.000 0.208 145 L C 2.877 179.693 176.870 -0.091 0.000 1.077 145 L CA 1.096 55.888 54.840 -0.080 0.000 0.747 145 L CB -0.608 41.397 42.059 -0.090 0.000 0.896 145 L HN 0.281 nan 8.230 nan 0.000 0.432 146 R N 0.403 120.859 120.500 -0.074 0.000 2.083 146 R HA -0.191 4.149 4.340 0.001 0.000 0.237 146 R C 1.851 178.124 176.300 -0.045 0.000 1.137 146 R CA 2.058 58.118 56.100 -0.066 0.000 0.951 146 R CB -0.303 29.965 30.300 -0.053 0.000 0.851 146 R HN 0.423 nan 8.270 nan 0.000 0.434 147 D N 0.215 120.596 120.400 -0.033 0.000 2.117 147 D HA -0.182 4.458 4.640 0.001 0.000 0.197 147 D C 1.801 178.094 176.300 -0.012 0.000 0.987 147 D CA 1.082 55.073 54.000 -0.015 0.000 0.829 147 D CB -0.127 40.666 40.800 -0.011 0.000 0.961 147 D HN 0.265 nan 8.370 nan 0.000 0.460 148 K N 0.721 121.105 120.400 -0.028 0.000 2.032 148 K HA -0.118 4.202 4.320 0.001 0.000 0.209 148 K C 2.375 178.959 176.600 -0.027 0.000 1.048 148 K CA 0.803 57.075 56.287 -0.025 0.000 0.927 148 K CB -0.113 32.360 32.500 -0.045 0.000 0.712 148 K HN 0.071 nan 8.250 nan 0.000 0.441 149 L N 0.895 122.064 121.223 -0.090 0.000 2.056 149 L HA -0.178 4.162 4.340 0.001 0.000 0.207 149 L C 2.127 179.051 176.870 0.090 0.000 1.078 149 L CA 0.957 55.730 54.840 -0.113 0.000 0.749 149 L CB -0.566 41.310 42.059 -0.305 0.000 0.901 149 L HN 0.228 nan 8.230 nan 0.000 0.433 150 N N 0.373 119.099 118.700 0.044 0.000 2.166 150 N HA -0.163 4.577 4.740 0.001 0.000 0.186 150 N C 1.755 177.308 175.510 0.072 0.000 1.019 150 N CA 1.162 54.254 53.050 0.069 0.000 0.856 150 N CB -0.138 38.373 38.487 0.039 0.000 0.993 150 N HN 0.304 nan 8.380 nan 0.000 0.426 151 K N 0.366 120.799 120.400 0.055 0.000 2.032 151 K HA -0.043 4.277 4.320 0.001 0.000 0.209 151 K C 1.962 178.600 176.600 0.064 0.000 1.048 151 K CA 0.923 57.239 56.287 0.049 0.000 0.927 151 K CB -0.144 32.380 32.500 0.039 0.000 0.712 151 K HN -0.044 nan 8.250 nan 0.000 0.441 152 V N 1.818 121.792 119.914 0.100 0.000 2.343 152 V HA -0.236 3.885 4.120 0.001 0.000 0.247 152 V C 2.217 178.335 176.094 0.039 0.000 1.051 152 V CA 1.546 63.898 62.300 0.088 0.000 1.036 152 V CB -0.413 31.487 31.823 0.129 0.000 0.654 152 V HN 0.306 nan 8.190 nan 0.000 0.451 153 L N 0.024 121.311 121.223 0.107 0.000 2.127 153 L HA -0.196 4.145 4.340 0.001 0.000 0.211 153 L C 2.643 179.527 176.870 0.024 0.000 1.089 153 L CA 1.538 56.417 54.840 0.064 0.000 0.757 153 L CB -0.653 41.498 42.059 0.153 0.000 0.899 153 L HN 0.399 nan 8.230 nan 0.000 0.434 154 A N -0.227 122.608 122.820 0.025 0.000 1.968 154 A HA -0.166 4.155 4.320 0.001 0.000 0.217 154 A C 2.110 179.679 177.584 -0.024 0.000 1.169 154 A CA 1.218 53.250 52.037 -0.010 0.000 0.638 154 A CB -0.247 18.753 19.000 0.000 0.000 0.812 154 A HN 0.466 nan 8.150 nan 0.000 0.446 155 E N -0.422 119.773 120.200 -0.007 0.000 2.047 155 E HA -0.136 4.215 4.350 0.001 0.000 0.191 155 E C 2.166 178.751 176.600 -0.025 0.000 0.987 155 E CA 0.757 57.151 56.400 -0.010 0.000 0.799 155 E CB -0.178 29.529 29.700 0.013 0.000 0.752 155 E HN 0.313 nan 8.360 nan 0.000 0.449 156 R N 0.451 120.930 120.500 -0.035 0.000 2.115 156 R HA -0.058 4.283 4.340 0.001 0.000 0.230 156 R C 2.486 178.754 176.300 -0.054 0.000 1.111 156 R CA 1.746 57.816 56.100 -0.050 0.000 0.976 156 R CB -0.791 29.456 30.300 -0.087 0.000 0.870 156 R HN 0.363 nan 8.270 nan 0.000 0.445 157 T N -3.955 110.563 114.554 -0.061 0.000 3.037 157 T HA 0.179 4.530 4.350 0.001 0.000 0.252 157 T C 1.393 176.021 174.700 -0.119 0.000 1.073 157 T CA 0.812 62.858 62.100 -0.090 0.000 1.091 157 T CB 0.468 69.259 68.868 -0.128 0.000 0.935 157 T HN 0.357 nan 8.240 nan 0.000 0.488 158 G N 0.798 109.540 108.800 -0.097 0.000 2.159 158 G HA2 -0.254 3.706 3.960 0.001 0.000 0.256 158 G HA3 -0.254 3.706 3.960 0.001 0.000 0.256 158 G C -0.136 174.692 174.900 -0.120 0.000 0.977 158 G CA 0.216 45.261 45.100 -0.091 0.000 0.652 158 G HN 0.835 nan 8.290 nan 0.000 0.531 159 Q N 1.349 121.048 119.800 -0.168 0.000 2.261 159 Q HA 0.545 4.886 4.340 0.001 0.000 0.252 159 Q C -1.869 174.067 176.000 -0.106 0.000 0.915 159 Q CA -1.913 53.768 55.803 -0.203 0.000 0.915 159 Q CB 1.299 29.812 28.738 -0.374 0.000 1.204 159 Q HN 0.287 nan 8.270 nan 0.000 0.421 160 P HA -0.101 nan 4.420 nan 0.000 0.268 160 P C 0.305 177.593 177.300 -0.021 0.000 1.205 160 P CA -0.180 62.897 63.100 -0.039 0.000 0.771 160 P CB 0.846 32.528 31.700 -0.029 0.000 0.858 161 L N 3.556 124.775 121.223 -0.007 0.000 2.021 161 L HA -0.229 4.111 4.340 0.001 0.000 0.215 161 L C 2.434 179.314 176.870 0.016 0.000 1.074 161 L CA 2.163 57.008 54.840 0.008 0.000 0.760 161 L CB -1.395 40.669 42.059 0.009 0.000 0.889 161 L HN 0.555 nan 8.230 nan 0.000 0.433 162 E N -1.237 118.970 120.200 0.011 0.000 2.160 162 E HA -0.209 4.142 4.350 0.001 0.000 0.195 162 E C 1.981 178.598 176.600 0.028 0.000 0.991 162 E CA 1.692 58.102 56.400 0.016 0.000 0.810 162 E CB -0.035 29.671 29.700 0.011 0.000 0.742 162 E HN 0.454 nan 8.360 nan 0.000 0.466 163 V N 1.226 121.157 119.914 0.028 0.000 2.379 163 V HA -0.219 3.901 4.120 0.001 0.000 0.245 163 V C 2.362 178.518 176.094 0.103 0.000 1.044 163 V CA 1.069 63.402 62.300 0.056 0.000 1.036 163 V CB -0.321 31.519 31.823 0.028 0.000 0.664 163 V HN 0.369 nan 8.190 nan 0.000 0.453 164 I N 0.457 121.080 120.570 0.088 0.000 2.208 164 I HA -0.233 3.938 4.170 0.001 0.000 0.245 164 I C 2.511 178.683 176.117 0.092 0.000 1.097 164 I CA 1.713 63.088 61.300 0.125 0.000 1.363 164 I CB -1.251 36.803 38.000 0.090 0.000 1.051 164 I HN 0.496 nan 8.210 nan 0.000 0.413 165 E N 0.347 120.582 120.200 0.059 0.000 2.051 165 E HA -0.243 4.108 4.350 0.001 0.000 0.192 165 E C 2.328 178.950 176.600 0.038 0.000 0.991 165 E CA 1.101 57.524 56.400 0.039 0.000 0.799 165 E CB -0.245 29.470 29.700 0.026 0.000 0.748 165 E HN 0.416 nan 8.360 nan 0.000 0.449 166 R N 1.004 121.530 120.500 0.044 0.000 2.075 166 R HA -0.138 4.203 4.340 0.001 0.000 0.232 166 R C 1.306 177.632 176.300 0.043 0.000 1.126 166 R CA 1.642 57.766 56.100 0.039 0.000 0.963 166 R CB 0.101 30.425 30.300 0.041 0.000 0.858 166 R HN 0.024 nan 8.270 nan 0.000 0.435 167 D N -0.439 120.001 120.400 0.068 0.000 2.312 167 D HA -0.076 4.565 4.640 0.001 0.000 0.211 167 D C 1.269 177.577 176.300 0.013 0.000 0.964 167 D CA 1.529 55.558 54.000 0.048 0.000 0.877 167 D CB 0.267 41.131 40.800 0.106 0.000 0.924 167 D HN 0.442 nan 8.370 nan 0.000 0.515 168 T N -2.803 111.771 114.554 0.033 0.000 3.105 168 T HA 0.034 4.385 4.350 0.001 0.000 0.253 168 T C 1.291 176.003 174.700 0.020 0.000 1.047 168 T CA -0.224 61.892 62.100 0.028 0.000 0.944 168 T CB 0.513 69.410 68.868 0.048 0.000 1.016 168 T HN -0.232 nan 8.240 nan 0.000 0.544 169 D N 2.357 122.766 120.400 0.013 0.000 2.116 169 D HA -0.113 4.528 4.640 0.001 0.000 0.193 169 D C 0.987 177.288 176.300 0.002 0.000 0.998 169 D CA 1.244 55.247 54.000 0.004 0.000 0.836 169 D CB 0.262 41.066 40.800 0.008 0.000 0.951 169 D HN 0.532 nan 8.370 nan 0.000 0.449 170 R N -0.212 120.294 120.500 0.011 0.000 2.912 170 R HA 0.324 4.664 4.340 0.001 0.000 0.262 170 R C -0.913 175.399 176.300 0.020 0.000 1.057 170 R CA -0.917 55.195 56.100 0.020 0.000 0.981 170 R CB 0.424 30.739 30.300 0.024 0.000 1.201 170 R HN -0.098 nan 8.270 nan 0.000 0.484 171 D N 1.758 122.176 120.400 0.030 0.000 2.581 171 D HA -0.062 4.578 4.640 0.001 0.000 0.238 171 D C -0.309 175.897 176.300 -0.157 0.000 1.145 171 D CA 0.973 54.917 54.000 -0.093 0.000 0.866 171 D CB 0.095 40.859 40.800 -0.061 0.000 1.151 171 D HN 0.383 nan 8.370 nan 0.000 0.500 172 N N 2.881 121.407 118.700 -0.290 0.000 2.626 172 N HA 0.191 4.932 4.740 0.001 0.000 0.242 172 N C -1.047 174.288 175.510 -0.292 0.000 1.005 172 N CA -0.584 52.344 53.050 -0.203 0.000 0.905 172 N CB 0.363 38.749 38.487 -0.168 0.000 1.128 172 N HN 0.067 nan 8.380 nan 0.000 0.512 173 F N 2.210 122.113 119.950 -0.078 0.000 2.396 173 F HA 0.396 4.924 4.527 0.001 0.000 0.343 173 F C 0.613 176.364 175.800 -0.082 0.000 1.104 173 F CA -0.175 57.780 58.000 -0.076 0.000 1.161 173 F CB 1.133 40.101 39.000 -0.053 0.000 1.146 173 F HN 0.127 nan 8.300 nan 0.000 0.522 174 K N 1.372 121.829 120.400 0.095 0.000 2.464 174 K HA 0.468 4.788 4.320 0.001 0.000 0.253 174 K C -0.649 175.978 176.600 0.045 0.000 0.933 174 K CA -0.954 55.349 56.287 0.027 0.000 0.801 174 K CB 2.207 34.674 32.500 -0.055 0.000 1.271 174 K HN 0.678 nan 8.250 nan 0.000 0.430 175 S N 0.418 116.137 115.700 0.031 0.000 2.634 175 S HA 0.283 4.754 4.470 0.001 0.000 0.261 175 S C 1.293 175.910 174.600 0.027 0.000 1.271 175 S CA -0.145 58.072 58.200 0.028 0.000 0.985 175 S CB 1.241 64.453 63.200 0.020 0.000 0.968 175 S HN 0.707 nan 8.310 nan 0.000 0.568 176 A N 0.521 123.357 122.820 0.026 0.000 1.940 176 A HA -0.081 4.239 4.320 0.001 0.000 0.219 176 A C 2.024 179.625 177.584 0.029 0.000 1.176 176 A CA 1.859 53.913 52.037 0.029 0.000 0.631 176 A CB -1.263 17.754 19.000 0.028 0.000 0.814 176 A HN 0.882 nan 8.150 nan 0.000 0.446 177 E N 0.248 120.463 120.200 0.026 0.000 2.038 177 E HA -0.183 4.167 4.350 0.001 0.000 0.195 177 E C 1.972 178.593 176.600 0.035 0.000 1.000 177 E CA 1.740 58.156 56.400 0.027 0.000 0.803 177 E CB -0.297 29.416 29.700 0.022 0.000 0.750 177 E HN 0.770 nan 8.360 nan 0.000 0.448 178 E N 0.203 120.423 120.200 0.032 0.000 2.110 178 E HA -0.155 4.196 4.350 0.001 0.000 0.193 178 E C 2.044 178.681 176.600 0.062 0.000 0.988 178 E CA 0.883 57.307 56.400 0.040 0.000 0.804 178 E CB -0.180 29.527 29.700 0.012 0.000 0.745 178 E HN 0.274 nan 8.360 nan 0.000 0.458 179 A N 1.280 124.127 122.820 0.046 0.000 1.933 179 A HA -0.159 4.161 4.320 0.001 0.000 0.218 179 A C 2.158 179.795 177.584 0.089 0.000 1.175 179 A CA 0.975 53.052 52.037 0.066 0.000 0.628 179 A CB -0.408 18.616 19.000 0.040 0.000 0.814 179 A HN 0.219 nan 8.150 nan 0.000 0.444 180 L N -0.151 121.107 121.223 0.058 0.000 2.027 180 L HA -0.075 4.265 4.340 0.001 0.000 0.206 180 L C 2.229 179.130 176.870 0.052 0.000 1.074 180 L CA 2.722 57.585 54.840 0.039 0.000 0.745 180 L CB -0.685 41.388 42.059 0.023 0.000 0.898 180 L HN 0.431 nan 8.230 nan 0.000 0.433 181 E N -1.293 118.949 120.200 0.070 0.000 2.110 181 E HA -0.306 4.044 4.350 0.001 0.000 0.193 181 E C 2.054 178.719 176.600 0.109 0.000 0.988 181 E CA 1.502 57.946 56.400 0.074 0.000 0.804 181 E CB -0.543 29.204 29.700 0.079 0.000 0.745 181 E HN 0.613 nan 8.360 nan 0.000 0.458 182 Y N -0.637 119.660 120.300 -0.005 0.000 2.457 182 Y HA 0.119 4.669 4.550 0.000 0.000 0.292 182 Y C 1.434 177.328 175.900 -0.011 0.000 1.125 182 Y CA 1.488 59.585 58.100 -0.005 0.000 1.254 182 Y CB 0.378 38.837 38.460 -0.002 0.000 1.012 182 Y HN 0.191 nan 8.280 nan 0.000 0.555 183 G N -0.533 108.301 108.800 0.058 0.000 2.134 183 G HA2 -0.249 3.712 3.960 0.001 0.000 0.209 183 G HA3 -0.249 3.712 3.960 0.001 0.000 0.209 183 G C 0.789 175.700 174.900 0.017 0.000 0.993 183 G CA 0.360 45.451 45.100 -0.014 0.000 0.669 183 G HN 0.399 nan 8.290 nan 0.000 0.519 184 L N -0.127 121.145 121.223 0.083 0.000 2.270 184 L HA 0.405 4.745 4.340 0.001 0.000 0.210 184 L C 1.665 178.544 176.870 0.016 0.000 1.104 184 L CA 1.218 56.097 54.840 0.066 0.000 0.804 184 L CB -0.126 41.995 42.059 0.104 0.000 0.937 184 L HN 0.612 nan 8.230 nan 0.000 0.450 185 I N -5.878 114.695 120.570 0.005 0.000 3.042 185 I HA 0.385 4.556 4.170 0.001 0.000 0.310 185 I C -0.275 175.800 176.117 -0.070 0.000 1.117 185 I CA -0.801 60.479 61.300 -0.034 0.000 1.003 185 I CB 1.900 39.893 38.000 -0.013 0.000 1.228 185 I HN -0.222 nan 8.210 nan 0.000 0.443 186 D N 1.405 121.715 120.400 -0.149 0.000 2.323 186 D HA 0.171 4.811 4.640 0.001 0.000 0.218 186 D C -0.106 176.100 176.300 -0.157 0.000 0.973 186 D CA 0.999 54.898 54.000 -0.169 0.000 0.890 186 D CB 0.567 41.220 40.800 -0.244 0.000 1.011 186 D HN 0.505 nan 8.370 nan 0.000 0.499 187 K N 0.271 120.548 120.400 -0.205 0.000 2.508 187 K HA 0.549 4.869 4.320 0.001 0.000 0.260 187 K C -0.872 175.753 176.600 0.043 0.000 0.949 187 K CA -0.595 55.648 56.287 -0.073 0.000 0.834 187 K CB 3.013 35.480 32.500 -0.054 0.000 1.365 187 K HN -0.188 nan 8.250 nan 0.000 0.437 188 I N 3.403 124.018 120.570 0.074 0.000 2.330 188 I HA 0.234 4.405 4.170 0.001 0.000 0.289 188 I C -0.120 176.059 176.117 0.104 0.000 1.001 188 I CA -0.829 60.523 61.300 0.086 0.000 1.193 188 I CB 0.851 38.880 38.000 0.049 0.000 1.345 188 I HN 0.326 nan 8.210 nan 0.000 0.461 189 L N 5.980 127.270 121.223 0.112 0.000 2.467 189 L HA 0.210 4.550 4.340 0.001 0.000 0.270 189 L C 1.181 178.069 176.870 0.030 0.000 1.205 189 L CA 0.361 55.239 54.840 0.064 0.000 0.828 189 L CB 0.563 42.626 42.059 0.006 0.000 1.101 189 L HN 0.792 nan 8.230 nan 0.000 0.479 190 T N -2.887 111.677 114.554 0.017 0.000 3.482 190 T HA 0.237 4.588 4.350 0.001 0.000 0.195 190 T C 0.489 175.189 174.700 -0.000 0.000 0.940 190 T CA 0.327 62.432 62.100 0.009 0.000 1.044 190 T CB -0.161 68.716 68.868 0.016 0.000 1.209 190 T HN 0.652 nan 8.240 nan 0.000 0.318 191 H N 0.000 119.071 119.070 0.002 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.047 56.048 -0.002 0.000 1.023 191 H CB 0.000 29.763 29.762 0.001 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496