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 3ktk_1_A 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 0.000 176.281 176.300 -0.032 0.000 2.045 18 D CA 0.000 54.003 54.000 0.006 0.000 0.868 18 D CB 0.000 40.831 40.800 0.051 0.000 0.688 19 I N 3.453 123.951 120.570 -0.120 0.000 2.226 19 I HA -0.131 4.040 4.170 0.001 0.000 0.245 19 I C 1.104 177.084 176.117 -0.227 0.000 1.100 19 I CA 1.683 62.849 61.300 -0.224 0.000 1.374 19 I CB -0.299 37.473 38.000 -0.380 0.000 1.057 19 I HN 0.578 nan 8.210 nan 0.000 0.413 20 Y N -0.522 119.785 120.300 0.011 0.000 2.220 20 Y HA -0.131 4.420 4.550 0.001 0.000 0.291 20 Y C 2.971 178.870 175.900 -0.001 0.000 1.129 20 Y CA 1.527 59.632 58.100 0.007 0.000 1.161 20 Y CB -1.291 37.174 38.460 0.008 0.000 0.997 20 Y HN 0.176 nan 8.280 nan 0.000 0.522 21 S N -0.081 115.701 115.700 0.137 0.000 2.419 21 S HA -0.225 4.245 4.470 0.001 0.000 0.233 21 S C 2.248 176.879 174.600 0.050 0.000 1.016 21 S CA 1.362 59.607 58.200 0.076 0.000 0.974 21 S CB -0.178 63.050 63.200 0.048 0.000 0.786 21 S HN 0.341 nan 8.310 nan 0.000 0.492 22 R N 1.088 121.605 120.500 0.029 0.000 2.090 22 R HA 0.188 4.529 4.340 0.001 0.000 0.228 22 R C 2.107 178.418 176.300 0.018 0.000 1.110 22 R CA 1.410 57.518 56.100 0.013 0.000 0.973 22 R CB -0.849 29.444 30.300 -0.012 0.000 0.869 22 R HN 0.481 nan 8.270 nan 0.000 0.440 23 L N 0.052 121.289 121.223 0.023 0.000 2.093 23 L HA -0.112 4.228 4.340 0.001 0.000 0.208 23 L C 2.133 179.008 176.870 0.008 0.000 1.085 23 L CA 0.666 55.513 54.840 0.011 0.000 0.755 23 L CB -0.533 41.544 42.059 0.030 0.000 0.904 23 L HN 0.221 nan 8.230 nan 0.000 0.435 24 L N 0.181 121.430 121.223 0.043 0.000 2.131 24 L HA -0.174 4.166 4.340 0.001 0.000 0.210 24 L C 2.348 179.262 176.870 0.073 0.000 1.092 24 L CA 1.712 56.587 54.840 0.059 0.000 0.759 24 L CB -0.433 41.674 42.059 0.081 0.000 0.903 24 L HN -0.007 nan 8.230 nan 0.000 0.435 25 K N -0.148 120.289 120.400 0.062 0.000 2.280 25 K HA -0.083 4.237 4.320 0.001 0.000 0.202 25 K C 1.031 177.651 176.600 0.032 0.000 1.047 25 K CA 1.147 57.470 56.287 0.060 0.000 0.942 25 K CB -0.214 32.313 32.500 0.045 0.000 0.739 25 K HN 0.391 nan 8.250 nan 0.000 0.457 26 D N 0.156 120.565 120.400 0.015 0.000 2.525 26 D HA 0.117 4.758 4.640 0.001 0.000 0.229 26 D C -0.713 175.576 176.300 -0.019 0.000 1.202 26 D CA -0.014 53.985 54.000 -0.003 0.000 0.828 26 D CB 0.329 41.126 40.800 -0.005 0.000 1.008 26 D HN 0.068 nan 8.370 nan 0.000 0.493 27 R N 0.283 120.777 120.500 -0.010 0.000 3.336 27 R HA -0.160 4.181 4.340 0.001 0.000 0.260 27 R C -0.361 175.896 176.300 -0.071 0.000 1.032 27 R CA 0.573 56.660 56.100 -0.022 0.000 0.693 27 R CB -2.026 28.261 30.300 -0.023 0.000 1.134 27 R HN 0.316 nan 8.270 nan 0.000 0.433 28 I N 1.316 121.822 120.570 -0.107 0.000 2.447 28 I HA 0.398 4.569 4.170 0.001 0.000 0.287 28 I C 0.386 176.399 176.117 -0.173 0.000 1.023 28 I CA -0.823 60.324 61.300 -0.256 0.000 1.083 28 I CB 1.648 39.397 38.000 -0.417 0.000 1.245 28 I HN 0.041 nan 8.210 nan 0.000 0.434 29 I N 6.167 126.643 120.570 -0.156 0.000 2.412 29 I HA 0.383 4.553 4.170 0.001 0.000 0.296 29 I C -0.180 175.908 176.117 -0.049 0.000 0.987 29 I CA -0.593 60.671 61.300 -0.060 0.000 1.180 29 I CB 1.688 39.681 38.000 -0.012 0.000 1.340 29 I HN 0.403 nan 8.210 nan 0.000 0.455 30 M N 6.834 126.430 119.600 -0.005 0.000 2.101 30 M HA 0.293 4.773 4.480 0.001 0.000 0.340 30 M C -1.083 175.215 176.300 -0.003 0.000 1.057 30 M CA -0.855 54.470 55.300 0.042 0.000 0.984 30 M CB 1.304 33.944 32.600 0.067 0.000 1.560 30 M HN 0.318 nan 8.290 nan 0.000 0.435 31 L N 5.080 126.333 121.223 0.050 0.000 2.360 31 L HA 0.568 4.908 4.340 0.001 0.000 0.265 31 L C 0.352 177.244 176.870 0.037 0.000 1.066 31 L CA 0.298 55.156 54.840 0.031 0.000 0.929 31 L CB 0.515 42.609 42.059 0.058 0.000 1.306 31 L HN 0.765 nan 8.230 nan 0.000 0.434 32 G N 2.036 110.835 108.800 -0.002 0.000 4.547 32 G HA2 0.464 4.425 3.960 0.001 0.000 0.301 32 G HA3 0.464 4.425 3.960 0.001 0.000 0.301 32 G C -0.341 174.559 174.900 -0.001 0.000 1.240 32 G CA 0.454 45.563 45.100 0.015 0.000 0.970 32 G HN 0.712 nan 8.290 nan 0.000 0.574 33 S N -1.301 114.398 115.700 -0.001 0.000 2.615 33 S HA 0.785 5.255 4.470 0.001 0.000 0.269 33 S C -0.059 174.548 174.600 0.010 0.000 1.161 33 S CA -0.209 57.991 58.200 0.000 0.000 0.817 33 S CB 1.298 64.487 63.200 -0.018 0.000 1.131 33 S HN 1.115 nan 8.310 nan 0.000 0.467 34 A N 0.935 123.763 122.820 0.013 0.000 2.507 34 A HA 0.503 4.823 4.320 0.001 0.000 0.235 34 A C 0.209 177.802 177.584 0.015 0.000 1.070 34 A CA -0.309 51.739 52.037 0.018 0.000 0.768 34 A CB -0.611 18.399 19.000 0.018 0.000 1.011 34 A HN 0.792 nan 8.150 nan 0.000 0.502 35 I N 2.590 123.173 120.570 0.021 0.000 2.301 35 I HA 0.251 4.421 4.170 0.001 0.000 0.292 35 I C -0.389 175.737 176.117 0.014 0.000 1.046 35 I CA -0.352 60.960 61.300 0.021 0.000 1.282 35 I CB 0.495 38.515 38.000 0.032 0.000 1.409 35 I HN 0.803 nan 8.210 nan 0.000 0.484 36 D N 3.640 124.045 120.400 0.009 0.000 2.533 36 D HA 0.203 4.844 4.640 0.001 0.000 0.247 36 D C 0.284 176.587 176.300 0.004 0.000 1.056 36 D CA -0.662 53.341 54.000 0.005 0.000 1.054 36 D CB 0.914 41.715 40.800 0.002 0.000 1.400 36 D HN 0.192 nan 8.370 nan 0.000 0.533 37 D N -0.359 120.042 120.400 0.002 0.000 2.158 37 D HA -0.169 4.472 4.640 0.001 0.000 0.197 37 D C 1.370 177.669 176.300 -0.001 0.000 0.995 37 D CA 1.111 55.112 54.000 0.001 0.000 0.846 37 D CB -0.065 40.734 40.800 -0.002 0.000 0.941 37 D HN 0.332 nan 8.370 nan 0.000 0.456 38 N N 0.129 118.826 118.700 -0.004 0.000 2.058 38 N HA -0.111 4.630 4.740 0.001 0.000 0.191 38 N C 2.081 177.585 175.510 -0.010 0.000 1.037 38 N CA 0.658 53.703 53.050 -0.009 0.000 0.848 38 N CB -0.524 37.956 38.487 -0.011 0.000 1.021 38 N HN 0.076 nan 8.380 nan 0.000 0.422 39 V N 1.882 121.791 119.914 -0.009 0.000 2.287 39 V HA -0.245 3.876 4.120 0.001 0.000 0.248 39 V C 2.469 178.563 176.094 0.000 0.000 1.053 39 V CA 1.932 64.226 62.300 -0.010 0.000 1.027 39 V CB -1.054 30.765 31.823 -0.007 0.000 0.646 39 V HN 0.316 nan 8.190 nan 0.000 0.447 40 A N 0.523 123.348 122.820 0.009 0.000 1.883 40 A HA -0.253 4.067 4.320 0.001 0.000 0.217 40 A C 2.065 179.658 177.584 0.015 0.000 1.186 40 A CA 2.172 54.221 52.037 0.020 0.000 0.624 40 A CB -0.723 18.291 19.000 0.024 0.000 0.822 40 A HN 0.609 nan 8.150 nan 0.000 0.444 41 N N -0.093 118.610 118.700 0.005 0.000 2.166 41 N HA -0.118 4.623 4.740 0.001 0.000 0.186 41 N C 2.028 177.536 175.510 -0.002 0.000 1.019 41 N CA 1.467 54.517 53.050 0.000 0.000 0.856 41 N CB -0.520 37.964 38.487 -0.006 0.000 0.993 41 N HN 0.506 nan 8.380 nan 0.000 0.426 42 S N 0.805 116.501 115.700 -0.007 0.000 2.345 42 S HA -0.009 4.462 4.470 0.001 0.000 0.220 42 S C 1.932 176.531 174.600 -0.002 0.000 1.031 42 S CA 0.531 58.722 58.200 -0.015 0.000 0.996 42 S CB -0.106 63.078 63.200 -0.026 0.000 0.882 42 S HN 0.085 nan 8.310 nan 0.000 0.445 43 I N 1.791 122.364 120.570 0.006 0.000 2.163 43 I HA -0.122 4.048 4.170 0.001 0.000 0.243 43 I C 2.461 178.600 176.117 0.035 0.000 1.085 43 I CA 1.104 62.417 61.300 0.022 0.000 1.347 43 I CB -1.677 36.341 38.000 0.031 0.000 1.044 43 I HN 0.214 nan 8.210 nan 0.000 0.408 44 V N 0.693 120.626 119.914 0.032 0.000 2.287 44 V HA -0.267 3.853 4.120 0.001 0.000 0.248 44 V C 2.654 178.774 176.094 0.042 0.000 1.053 44 V CA 2.073 64.394 62.300 0.035 0.000 1.027 44 V CB -0.684 31.151 31.823 0.021 0.000 0.646 44 V HN 0.381 nan 8.190 nan 0.000 0.447 45 S N -0.683 115.036 115.700 0.032 0.000 2.356 45 S HA -0.286 4.184 4.470 0.001 0.000 0.223 45 S C 1.981 176.635 174.600 0.090 0.000 1.032 45 S CA 1.718 59.943 58.200 0.041 0.000 1.005 45 S CB -0.353 62.849 63.200 0.003 0.000 0.867 45 S HN 0.667 nan 8.310 nan 0.000 0.449 46 Q N 0.542 120.386 119.800 0.074 0.000 2.096 46 Q HA -0.062 4.278 4.340 0.001 0.000 0.204 46 Q C 2.224 178.325 176.000 0.168 0.000 0.982 46 Q CA 1.129 57.010 55.803 0.129 0.000 0.850 46 Q CB -0.398 28.384 28.738 0.073 0.000 0.901 46 Q HN 0.471 nan 8.270 nan 0.000 0.422 47 L N 0.200 121.487 121.223 0.107 0.000 2.046 47 L HA -0.211 4.129 4.340 0.001 0.000 0.208 47 L C 2.294 179.224 176.870 0.101 0.000 1.077 47 L CA 0.995 55.889 54.840 0.089 0.000 0.747 47 L CB -0.364 41.737 42.059 0.071 0.000 0.896 47 L HN 0.272 nan 8.230 nan 0.000 0.432 48 L N -1.574 119.719 121.223 0.117 0.000 2.093 48 L HA -0.232 4.108 4.340 0.001 0.000 0.208 48 L C 2.541 179.492 176.870 0.135 0.000 1.085 48 L CA 1.060 55.972 54.840 0.119 0.000 0.755 48 L CB -0.565 41.553 42.059 0.099 0.000 0.904 48 L HN 0.173 nan 8.230 nan 0.000 0.435 49 F N 1.070 121.032 119.950 0.020 0.000 2.051 49 F HA -0.232 4.296 4.527 0.001 0.000 0.296 49 F C 2.228 178.037 175.800 0.014 0.000 1.122 49 F CA 1.615 59.624 58.000 0.015 0.000 1.201 49 F CB -0.391 38.614 39.000 0.009 0.000 0.978 49 F HN -0.151 nan 8.300 nan 0.000 0.472 50 L N 0.005 121.186 121.223 -0.070 0.000 2.079 50 L HA -0.215 4.125 4.340 0.001 0.000 0.210 50 L C 2.729 179.507 176.870 -0.153 0.000 1.081 50 L CA 1.191 55.926 54.840 -0.176 0.000 0.752 50 L CB -1.263 40.788 42.059 -0.013 0.000 0.896 50 L HN 0.297 nan 8.230 nan 0.000 0.433 51 A N -0.135 122.645 122.820 -0.067 0.000 1.969 51 A HA -0.055 4.265 4.320 0.001 0.000 0.218 51 A C 2.521 180.063 177.584 -0.070 0.000 1.169 51 A CA 1.461 53.472 52.037 -0.043 0.000 0.635 51 A CB -0.475 18.536 19.000 0.019 0.000 0.810 51 A HN 0.390 nan 8.150 nan 0.000 0.445 52 A N -0.186 122.574 122.820 -0.099 0.000 1.897 52 A HA -0.108 4.212 4.320 0.001 0.000 0.215 52 A C 1.918 179.405 177.584 -0.162 0.000 1.181 52 A CA 1.462 53.439 52.037 -0.101 0.000 0.620 52 A CB -0.435 18.519 19.000 -0.076 0.000 0.821 52 A HN 0.589 nan 8.150 nan 0.000 0.443 53 E N -1.015 119.010 120.200 -0.291 0.000 2.110 53 E HA -0.121 4.230 4.350 0.001 0.000 0.193 53 E C -0.273 176.233 176.600 -0.156 0.000 0.988 53 E CA 1.103 57.341 56.400 -0.271 0.000 0.804 53 E CB 0.159 29.611 29.700 -0.413 0.000 0.745 53 E HN 0.481 nan 8.360 nan 0.000 0.458 54 D N -1.490 118.830 120.400 -0.133 0.000 2.354 54 D HA 0.047 4.687 4.640 0.001 0.000 0.230 54 D C -2.378 173.880 176.300 -0.070 0.000 1.361 54 D CA -1.412 52.537 54.000 -0.086 0.000 0.992 54 D CB 1.342 42.097 40.800 -0.075 0.000 1.409 54 D HN -0.159 nan 8.370 nan 0.000 0.573 55 P HA 0.018 nan 4.420 nan 0.000 0.247 55 P C 0.532 177.804 177.300 -0.047 0.000 1.225 55 P CA 0.436 63.504 63.100 -0.052 0.000 0.768 55 P CB 0.882 32.551 31.700 -0.051 0.000 1.020 56 E N 0.398 120.573 120.200 -0.042 0.000 2.152 56 E HA 0.101 4.451 4.350 0.001 0.000 0.195 56 E C 0.644 177.228 176.600 -0.028 0.000 0.934 56 E CA 0.353 56.733 56.400 -0.034 0.000 0.869 56 E CB -0.305 29.377 29.700 -0.030 0.000 0.842 56 E HN 0.310 nan 8.360 nan 0.000 0.472 57 K N 2.926 123.309 120.400 -0.029 0.000 2.484 57 K HA -0.009 4.312 4.320 0.001 0.000 0.280 57 K C 0.642 177.232 176.600 -0.017 0.000 1.013 57 K CA 0.151 56.425 56.287 -0.021 0.000 1.029 57 K CB 0.350 32.834 32.500 -0.026 0.000 0.902 57 K HN 0.220 nan 8.250 nan 0.000 0.481 58 E N 3.326 123.523 120.200 -0.005 0.000 2.409 58 E HA 0.153 4.504 4.350 0.001 0.000 0.257 58 E C -0.477 176.124 176.600 0.003 0.000 1.150 58 E CA -0.272 56.131 56.400 0.004 0.000 0.942 58 E CB 0.614 30.328 29.700 0.023 0.000 0.979 58 E HN 0.368 nan 8.360 nan 0.000 0.447 59 I N 1.100 121.675 120.570 0.009 0.000 2.603 59 I HA 0.223 4.393 4.170 0.001 0.000 0.300 59 I C -0.558 175.568 176.117 0.015 0.000 1.017 59 I CA -1.020 60.281 61.300 0.002 0.000 1.098 59 I CB 2.231 40.233 38.000 0.003 0.000 1.279 59 I HN 0.437 nan 8.210 nan 0.000 0.437 60 S N 5.241 120.929 115.700 -0.021 0.000 2.449 60 S HA 0.497 4.967 4.470 0.001 0.000 0.310 60 S C -0.749 173.813 174.600 -0.065 0.000 1.096 60 S CA -0.418 57.778 58.200 -0.006 0.000 1.095 60 S CB 1.338 64.517 63.200 -0.035 0.000 1.007 60 S HN 0.351 nan 8.310 nan 0.000 0.474 61 L N 5.596 126.863 121.223 0.072 0.000 2.277 61 L HA 0.487 4.827 4.340 0.001 0.000 0.284 61 L C -1.562 175.469 176.870 0.267 0.000 1.028 61 L CA -0.398 54.496 54.840 0.090 0.000 0.835 61 L CB -0.055 42.062 42.059 0.096 0.000 1.215 61 L HN 0.496 nan 8.230 nan 0.000 0.425 62 Y N 5.850 126.190 120.300 0.067 0.000 2.359 62 Y HA 0.425 4.975 4.550 0.000 0.000 0.334 62 Y C 0.323 176.259 175.900 0.061 0.000 1.058 62 Y CA -0.967 57.173 58.100 0.066 0.000 1.244 62 Y CB 0.645 39.147 38.460 0.069 0.000 1.187 62 Y HN 0.414 nan 8.280 nan 0.000 0.510 63 I N 3.570 124.264 120.570 0.207 0.000 2.433 63 I HA 0.300 4.470 4.170 0.001 0.000 0.292 63 I C -0.281 175.891 176.117 0.091 0.000 1.001 63 I CA -0.678 60.700 61.300 0.130 0.000 1.119 63 I CB 1.769 39.834 38.000 0.110 0.000 1.289 63 I HN 0.477 nan 8.210 nan 0.000 0.438 64 N N 3.784 122.532 118.700 0.079 0.000 2.824 64 N HA 0.211 4.952 4.740 0.001 0.000 0.224 64 N C -1.613 173.928 175.510 0.052 0.000 1.418 64 N CA -0.140 52.946 53.050 0.061 0.000 0.743 64 N CB 1.092 39.617 38.487 0.063 0.000 1.395 64 N HN 0.589 nan 8.380 nan 0.000 0.548 65 S N 1.326 117.055 115.700 0.048 0.000 2.549 65 S HA 0.652 5.123 4.470 0.001 0.000 0.280 65 S C -2.336 172.284 174.600 0.033 0.000 1.109 65 S CA -1.335 56.889 58.200 0.040 0.000 0.905 65 S CB 1.702 64.928 63.200 0.043 0.000 1.081 65 S HN 0.264 nan 8.310 nan 0.000 0.477 66 P HA 0.299 nan 4.420 nan 0.000 0.251 66 P C 0.874 178.182 177.300 0.014 0.000 1.223 66 P CA 0.862 63.977 63.100 0.024 0.000 0.796 66 P CB -0.084 31.637 31.700 0.036 0.000 1.068 67 G N -0.967 107.848 108.800 0.024 0.000 2.416 67 G HA2 0.268 4.228 3.960 0.001 0.000 0.203 67 G HA3 0.268 4.228 3.960 0.001 0.000 0.203 67 G C -0.167 174.754 174.900 0.034 0.000 1.227 67 G CA -0.232 44.886 45.100 0.030 0.000 1.041 67 G HN 0.606 nan 8.290 nan 0.000 0.546 68 G N -1.642 107.178 108.800 0.034 0.000 2.491 68 G HA2 0.560 4.521 3.960 0.001 0.000 0.183 68 G HA3 0.560 4.521 3.960 0.001 0.000 0.183 68 G C 0.281 175.188 174.900 0.012 0.000 1.221 68 G CA 0.998 46.113 45.100 0.024 0.000 0.996 68 G HN 2.317 nan 8.290 nan 0.000 0.474 69 S N -0.017 115.686 115.700 0.004 0.000 2.546 69 S HA 0.244 4.714 4.470 0.001 0.000 0.290 69 S C 1.838 176.425 174.600 -0.021 0.000 1.290 69 S CA 0.159 58.354 58.200 -0.008 0.000 1.069 69 S CB -0.050 63.147 63.200 -0.005 0.000 0.846 69 S HN 0.504 nan 8.310 nan 0.000 0.495 70 I N 3.977 124.521 120.570 -0.044 0.000 2.252 70 I HA -0.160 4.010 4.170 0.001 0.000 0.245 70 I C 2.706 178.785 176.117 -0.062 0.000 1.102 70 I CA 1.629 62.880 61.300 -0.081 0.000 1.385 70 I CB -0.850 37.089 38.000 -0.103 0.000 1.064 70 I HN 0.860 nan 8.210 nan 0.000 0.414 71 T N -0.852 113.680 114.554 -0.036 0.000 2.915 71 T HA -0.026 4.324 4.350 0.001 0.000 0.269 71 T C 1.916 176.619 174.700 0.005 0.000 1.071 71 T CA 0.908 62.998 62.100 -0.016 0.000 1.132 71 T CB -0.299 68.562 68.868 -0.012 0.000 0.878 71 T HN 0.334 nan 8.240 nan 0.000 0.479 72 A N 1.726 124.550 122.820 0.006 0.000 1.897 72 A HA 0.358 4.679 4.320 0.001 0.000 0.215 72 A C 2.705 180.316 177.584 0.045 0.000 1.181 72 A CA 1.328 53.377 52.037 0.021 0.000 0.620 72 A CB -1.482 17.527 19.000 0.016 0.000 0.821 72 A HN 0.581 nan 8.150 nan 0.000 0.443 73 G N -0.845 107.979 108.800 0.041 0.000 2.418 73 G HA2 -0.171 3.789 3.960 0.001 0.000 0.217 73 G HA3 -0.171 3.789 3.960 0.001 0.000 0.217 73 G C 1.462 176.452 174.900 0.150 0.000 1.158 73 G CA 1.196 46.348 45.100 0.086 0.000 0.771 73 G HN 0.325 nan 8.290 nan 0.000 0.545 74 M N 1.146 120.803 119.600 0.096 0.000 2.296 74 M HA 0.117 4.598 4.480 0.001 0.000 0.265 74 M C 2.915 179.332 176.300 0.194 0.000 1.064 74 M CA 0.939 56.342 55.300 0.172 0.000 1.109 74 M CB -1.038 31.606 32.600 0.072 0.000 1.396 74 M HN 0.324 nan 8.290 nan 0.000 0.430 75 A N 0.686 123.576 122.820 0.116 0.000 1.877 75 A HA -0.121 4.200 4.320 0.001 0.000 0.216 75 A C 2.240 179.887 177.584 0.104 0.000 1.186 75 A CA 1.288 53.376 52.037 0.085 0.000 0.620 75 A CB -0.713 18.317 19.000 0.049 0.000 0.822 75 A HN 0.435 nan 8.150 nan 0.000 0.443 76 I N -2.057 118.590 120.570 0.127 0.000 2.179 76 I HA -0.250 3.920 4.170 0.001 0.000 0.242 76 I C 2.494 178.710 176.117 0.166 0.000 1.088 76 I CA 1.816 63.194 61.300 0.129 0.000 1.357 76 I CB -0.516 37.565 38.000 0.135 0.000 1.051 76 I HN 0.532 nan 8.210 nan 0.000 0.409 77 Y N 2.188 122.562 120.300 0.123 0.000 2.097 77 Y HA -0.346 4.205 4.550 0.001 0.000 0.282 77 Y C 2.234 178.204 175.900 0.117 0.000 1.152 77 Y CA 1.960 60.146 58.100 0.144 0.000 1.136 77 Y CB -0.445 38.172 38.460 0.261 0.000 0.975 77 Y HN 0.184 nan 8.280 nan 0.000 0.498 78 D N -0.826 119.640 120.400 0.111 0.000 2.149 78 D HA -0.160 4.481 4.640 0.001 0.000 0.198 78 D C 2.100 178.401 176.300 0.001 0.000 0.990 78 D CA 1.969 55.978 54.000 0.015 0.000 0.839 78 D CB -0.363 40.500 40.800 0.104 0.000 0.948 78 D HN 0.429 nan 8.370 nan 0.000 0.460 79 T N 0.357 114.929 114.554 0.029 0.000 2.857 79 T HA -0.041 4.310 4.350 0.001 0.000 0.266 79 T C 2.131 176.865 174.700 0.056 0.000 1.048 79 T CA 0.633 62.771 62.100 0.064 0.000 1.139 79 T CB -0.059 68.839 68.868 0.050 0.000 0.874 79 T HN 0.134 nan 8.240 nan 0.000 0.455 80 M N 0.905 120.495 119.600 -0.017 0.000 2.108 80 M HA -0.142 4.338 4.480 0.001 0.000 0.261 80 M C 2.550 178.796 176.300 -0.090 0.000 1.066 80 M CA 1.389 56.660 55.300 -0.048 0.000 1.107 80 M CB -0.304 32.253 32.600 -0.071 0.000 1.356 80 M HN 0.086 nan 8.290 nan 0.000 0.406 81 Q N -0.668 119.025 119.800 -0.178 0.000 2.123 81 Q HA -0.082 4.258 4.340 0.001 0.000 0.199 81 Q C 1.940 177.911 176.000 -0.048 0.000 0.966 81 Q CA 1.427 57.131 55.803 -0.164 0.000 0.845 81 Q CB -0.690 27.887 28.738 -0.268 0.000 0.907 81 Q HN 0.516 nan 8.270 nan 0.000 0.439 82 F N 2.244 122.134 119.950 -0.099 0.000 2.075 82 F HA -0.084 4.443 4.527 0.001 0.000 0.297 82 F C 1.282 177.055 175.800 -0.044 0.000 1.113 82 F CA 0.397 58.364 58.000 -0.057 0.000 1.218 82 F CB -0.136 38.841 39.000 -0.038 0.000 0.984 82 F HN 0.019 nan 8.300 nan 0.000 0.472 83 I N -0.380 120.209 120.570 0.030 0.000 2.892 83 I HA 0.063 4.234 4.170 0.001 0.000 0.287 83 I C 1.145 177.177 176.117 -0.140 0.000 1.205 83 I CA -0.651 60.613 61.300 -0.060 0.000 1.409 83 I CB 0.741 38.777 38.000 0.060 0.000 1.367 83 I HN -0.048 nan 8.210 nan 0.000 0.597 84 K N 3.434 123.748 120.400 -0.143 0.000 2.031 84 K HA 0.149 4.469 4.320 0.001 0.000 0.205 84 K C -1.682 174.874 176.600 -0.074 0.000 1.049 84 K CA 0.848 57.063 56.287 -0.120 0.000 0.939 84 K CB -1.765 30.669 32.500 -0.110 0.000 0.717 84 K HN 0.583 nan 8.250 nan 0.000 0.438 85 P HA -0.047 nan 4.420 nan 0.000 0.265 85 P C -0.867 176.417 177.300 -0.028 0.000 1.187 85 P CA 0.450 63.529 63.100 -0.035 0.000 0.766 85 P CB 0.430 32.114 31.700 -0.026 0.000 0.820 86 K N 1.467 121.856 120.400 -0.018 0.000 2.276 86 K HA 0.302 4.623 4.320 0.001 0.000 0.283 86 K C -0.592 176.012 176.600 0.007 0.000 1.044 86 K CA -0.594 55.687 56.287 -0.010 0.000 0.944 86 K CB 0.652 33.150 32.500 -0.004 0.000 1.012 86 K HN 0.166 nan 8.250 nan 0.000 0.472 87 V N 3.428 123.348 119.914 0.009 0.000 2.350 87 V HA 0.095 4.215 4.120 0.001 0.000 0.276 87 V C 0.045 176.172 176.094 0.055 0.000 1.028 87 V CA -0.619 61.699 62.300 0.030 0.000 0.860 87 V CB 0.943 32.779 31.823 0.022 0.000 0.990 87 V HN 0.881 nan 8.190 nan 0.000 0.453 88 S N 3.289 119.047 115.700 0.096 0.000 2.585 88 S HA 0.755 5.226 4.470 0.001 0.000 0.277 88 S C 0.013 174.727 174.600 0.191 0.000 1.241 88 S CA -0.570 57.726 58.200 0.159 0.000 1.041 88 S CB 1.651 65.008 63.200 0.261 0.000 0.987 88 S HN 0.863 nan 8.310 nan 0.000 0.512 89 T N -0.556 114.121 114.554 0.206 0.000 2.841 89 T HA 0.726 5.076 4.350 0.001 0.000 0.283 89 T C -0.795 174.073 174.700 0.279 0.000 1.000 89 T CA -0.742 61.485 62.100 0.212 0.000 0.977 89 T CB 0.563 69.507 68.868 0.126 0.000 0.979 89 T HN 0.452 nan 8.240 nan 0.000 0.446 90 I N 2.373 123.099 120.570 0.259 0.000 2.439 90 I HA 0.365 4.535 4.170 0.001 0.000 0.285 90 I C 0.103 176.267 176.117 0.079 0.000 1.021 90 I CA -0.681 60.714 61.300 0.159 0.000 1.091 90 I CB 1.561 39.530 38.000 -0.052 0.000 1.242 90 I HN 0.970 nan 8.210 nan 0.000 0.439 91 C N 8.095 127.435 119.300 0.068 0.000 2.373 91 C HA 0.607 5.067 4.460 0.001 0.000 0.354 91 C C 0.068 175.062 174.990 0.006 0.000 1.249 91 C CA -0.509 58.536 59.018 0.045 0.000 1.784 91 C CB -1.042 26.727 27.740 0.048 0.000 2.408 91 C HN 0.777 nan 8.230 nan 0.000 0.542 92 I N 7.885 128.453 120.570 -0.004 0.000 2.410 92 I HA 0.602 4.772 4.170 0.001 0.000 0.286 92 I C 0.769 176.891 176.117 0.008 0.000 1.009 92 I CA 1.236 62.521 61.300 -0.025 0.000 1.111 92 I CB 0.986 38.942 38.000 -0.073 0.000 1.262 92 I HN 1.040 nan 8.210 nan 0.000 0.443 93 G N 7.010 115.816 108.800 0.010 0.000 3.675 93 G HA2 -0.282 3.678 3.960 0.001 0.000 0.275 93 G HA3 -0.282 3.678 3.960 0.001 0.000 0.275 93 G C -0.386 174.533 174.900 0.032 0.000 1.648 93 G CA 0.415 45.528 45.100 0.021 0.000 1.093 93 G HN 0.745 nan 8.290 nan 0.000 0.617 94 M N 1.138 120.762 119.600 0.040 0.000 2.386 94 M HA 0.853 5.334 4.480 0.001 0.000 0.293 94 M C -0.743 175.583 176.300 0.044 0.000 1.120 94 M CA -0.065 55.266 55.300 0.051 0.000 0.909 94 M CB 2.144 34.782 32.600 0.063 0.000 1.661 94 M HN 2.004 nan 8.290 nan 0.000 0.452 95 A N 3.771 126.613 122.820 0.037 0.000 2.586 95 A HA 0.901 5.222 4.320 0.001 0.000 0.320 95 A C -0.938 176.639 177.584 -0.011 0.000 1.281 95 A CA -0.178 51.874 52.037 0.026 0.000 0.775 95 A CB -0.010 19.010 19.000 0.034 0.000 1.122 95 A HN 1.191 nan 8.150 nan 0.000 0.470 96 A N 1.379 124.180 122.820 -0.032 0.000 2.337 96 A HA 0.903 5.223 4.320 0.001 0.000 0.331 96 A C 0.822 178.320 177.584 -0.144 0.000 1.137 96 A CA 0.361 52.321 52.037 -0.129 0.000 0.807 96 A CB 0.867 19.789 19.000 -0.130 0.000 1.250 96 A HN 2.095 nan 8.150 nan 0.000 0.468 97 S N -0.604 114.916 115.700 -0.299 0.000 3.938 97 S HA -0.296 4.174 4.470 0.001 0.000 0.624 97 S C 1.465 176.066 174.600 0.001 0.000 2.186 97 S CA 1.903 59.985 58.200 -0.197 0.000 4.144 97 S CB -1.144 62.020 63.200 -0.059 0.000 0.230 97 S HN 1.445 nan 8.310 nan 0.000 0.755 98 M N 2.081 121.706 119.600 0.041 0.000 2.346 98 M HA 0.067 4.547 4.480 0.001 0.000 0.263 98 M C 1.848 178.238 176.300 0.150 0.000 1.064 98 M CA 2.355 57.706 55.300 0.085 0.000 1.083 98 M CB -1.176 31.441 32.600 0.028 0.000 1.399 98 M HN 0.598 nan 8.290 nan 0.000 0.435 99 G N -1.203 107.648 108.800 0.086 0.000 2.402 99 G HA2 -0.072 3.888 3.960 0.001 0.000 0.216 99 G HA3 -0.072 3.888 3.960 0.001 0.000 0.216 99 G C 1.549 176.503 174.900 0.089 0.000 1.162 99 G CA 0.775 45.926 45.100 0.085 0.000 0.777 99 G HN 0.595 nan 8.290 nan 0.000 0.539 100 A N 0.349 123.208 122.820 0.064 0.000 1.930 100 A HA 0.100 4.420 4.320 0.001 0.000 0.217 100 A C 2.135 179.776 177.584 0.096 0.000 1.175 100 A CA 1.430 53.498 52.037 0.051 0.000 0.627 100 A CB -0.525 18.474 19.000 -0.001 0.000 0.815 100 A HN 0.369 nan 8.150 nan 0.000 0.443 101 F N 0.693 120.637 119.950 -0.010 0.000 2.102 101 F HA -0.154 4.373 4.527 0.001 0.000 0.298 101 F C 1.905 177.721 175.800 0.026 0.000 1.105 101 F CA 1.804 59.796 58.000 -0.013 0.000 1.239 101 F CB -0.256 38.718 39.000 -0.044 0.000 0.991 101 F HN 0.140 nan 8.300 nan 0.000 0.474 102 L N -0.490 120.836 121.223 0.172 0.000 2.083 102 L HA -0.199 4.142 4.340 0.001 0.000 0.209 102 L C 2.397 179.293 176.870 0.043 0.000 1.083 102 L CA 0.824 55.736 54.840 0.121 0.000 0.752 102 L CB -0.818 41.348 42.059 0.178 0.000 0.899 102 L HN 0.287 nan 8.230 nan 0.000 0.433 103 L N 0.465 121.713 121.223 0.042 0.000 2.017 103 L HA -0.148 4.192 4.340 0.001 0.000 0.208 103 L C 2.615 179.476 176.870 -0.015 0.000 1.073 103 L CA 2.079 56.938 54.840 0.033 0.000 0.745 103 L CB -0.710 41.373 42.059 0.040 0.000 0.894 103 L HN 0.133 nan 8.230 nan 0.000 0.432 104 A N -0.632 122.149 122.820 -0.064 0.000 2.070 104 A HA -0.004 4.316 4.320 0.001 0.000 0.220 104 A C 2.312 179.817 177.584 -0.132 0.000 1.159 104 A CA 1.378 53.354 52.037 -0.103 0.000 0.656 104 A CB -1.014 17.905 19.000 -0.134 0.000 0.800 104 A HN 0.579 nan 8.150 nan 0.000 0.453 105 A N -0.165 122.564 122.820 -0.151 0.000 2.206 105 A HA 0.403 4.723 4.320 0.001 0.000 0.211 105 A C 1.488 179.071 177.584 -0.001 0.000 1.158 105 A CA 0.695 52.705 52.037 -0.045 0.000 0.761 105 A CB -1.029 18.027 19.000 0.095 0.000 0.801 105 A HN 0.720 nan 8.150 nan 0.000 0.473 106 G N -0.155 108.640 108.800 -0.009 0.000 2.630 106 G HA2 0.311 4.272 3.960 0.001 0.000 0.236 106 G HA3 0.311 4.272 3.960 0.001 0.000 0.236 106 G C -0.039 174.849 174.900 -0.021 0.000 1.248 106 G CA -0.104 44.996 45.100 0.001 0.000 0.844 106 G HN 0.402 nan 8.290 nan 0.000 0.588 107 E N -0.042 120.149 120.200 -0.014 0.000 2.585 107 E HA 0.029 4.380 4.350 0.001 0.000 0.252 107 E C 0.601 177.173 176.600 -0.046 0.000 0.981 107 E CA -0.139 56.245 56.400 -0.025 0.000 0.943 107 E CB 0.475 30.170 29.700 -0.009 0.000 0.923 107 E HN 0.354 nan 8.360 nan 0.000 0.486 108 K N 3.852 124.223 120.400 -0.048 0.000 2.466 108 K HA 0.130 4.451 4.320 0.001 0.000 0.278 108 K C 0.906 177.464 176.600 -0.070 0.000 1.048 108 K CA 1.381 57.633 56.287 -0.060 0.000 1.088 108 K CB -0.298 32.174 32.500 -0.046 0.000 0.884 108 K HN 0.701 nan 8.250 nan 0.000 0.478 109 G N 4.048 112.785 108.800 -0.105 0.000 2.232 109 G HA2 -0.256 3.704 3.960 0.001 0.000 0.226 109 G HA3 -0.256 3.704 3.960 0.001 0.000 0.226 109 G C 0.198 174.976 174.900 -0.203 0.000 0.996 109 G CA 0.326 45.355 45.100 -0.119 0.000 0.626 109 G HN 0.573 nan 8.290 nan 0.000 0.509 110 K N 0.493 120.761 120.400 -0.220 0.000 3.045 110 K HA 0.312 4.633 4.320 0.001 0.000 0.211 110 K C 0.212 176.553 176.600 -0.432 0.000 1.141 110 K CA -0.374 55.727 56.287 -0.309 0.000 1.036 110 K CB 0.683 33.195 32.500 0.020 0.000 0.851 110 K HN 0.220 nan 8.250 nan 0.000 0.462 111 R N 1.001 121.173 120.500 -0.547 0.000 2.288 111 R HA 0.330 4.670 4.340 0.001 0.000 0.326 111 R C -0.989 175.062 176.300 -0.415 0.000 0.959 111 R CA -0.541 55.377 56.100 -0.305 0.000 0.834 111 R CB 0.725 30.934 30.300 -0.151 0.000 1.157 111 R HN 0.036 nan 8.270 nan 0.000 0.470 112 Y N 0.624 120.936 120.300 0.021 0.000 2.650 112 Y HA 0.824 5.374 4.550 0.000 0.000 0.331 112 Y C 0.213 176.113 175.900 0.000 0.000 1.082 112 Y CA -1.217 56.888 58.100 0.009 0.000 1.171 112 Y CB 1.760 40.221 38.460 0.002 0.000 1.326 112 Y HN 0.564 nan 8.280 nan 0.000 0.513 113 A N 0.621 123.548 122.820 0.179 0.000 2.589 113 A HA 0.670 4.991 4.320 0.001 0.000 0.296 113 A C -1.727 175.892 177.584 0.057 0.000 1.062 113 A CA -0.796 51.292 52.037 0.084 0.000 0.686 113 A CB 0.908 19.943 19.000 0.060 0.000 1.282 113 A HN 0.690 nan 8.150 nan 0.000 0.404 114 L N 1.594 122.828 121.223 0.018 0.000 2.439 114 L HA 0.311 4.651 4.340 0.001 0.000 0.261 114 L C -1.398 175.479 176.870 0.012 0.000 1.153 114 L CA -1.901 52.940 54.840 0.001 0.000 0.808 114 L CB 0.868 42.912 42.059 -0.024 0.000 1.126 114 L HN 0.517 nan 8.230 nan 0.000 0.460 115 P HA -0.194 nan 4.420 nan 0.000 0.217 115 P C 0.178 177.484 177.300 0.010 0.000 1.158 115 P CA 1.647 64.753 63.100 0.010 0.000 0.887 115 P CB 0.092 31.795 31.700 0.005 0.000 0.792 116 N N -1.991 116.713 118.700 0.006 0.000 2.273 116 N HA 0.118 4.859 4.740 0.001 0.000 0.231 116 N C -0.345 175.172 175.510 0.011 0.000 1.134 116 N CA -0.064 52.990 53.050 0.007 0.000 0.856 116 N CB 0.049 38.536 38.487 0.001 0.000 1.068 116 N HN -0.009 nan 8.380 nan 0.000 0.510 117 S N 0.644 116.353 115.700 0.015 0.000 2.584 117 S HA 0.085 4.555 4.470 0.001 0.000 0.270 117 S C 0.216 174.836 174.600 0.033 0.000 1.346 117 S CA -0.147 58.066 58.200 0.022 0.000 1.018 117 S CB 1.110 64.324 63.200 0.024 0.000 0.899 117 S HN 0.294 nan 8.310 nan 0.000 0.542 118 E N 0.649 120.876 120.200 0.046 0.000 2.248 118 E HA 0.557 4.908 4.350 0.001 0.000 0.267 118 E C -1.858 174.783 176.600 0.068 0.000 0.877 118 E CA -0.606 55.837 56.400 0.072 0.000 0.759 118 E CB 1.285 31.044 29.700 0.098 0.000 1.182 118 E HN 0.328 nan 8.360 nan 0.000 0.418 119 V N 5.179 125.126 119.914 0.055 0.000 2.531 119 V HA 0.442 4.563 4.120 0.001 0.000 0.301 119 V C -0.398 175.662 176.094 -0.057 0.000 1.034 119 V CA -0.756 61.547 62.300 0.005 0.000 0.865 119 V CB 1.659 33.482 31.823 -0.001 0.000 0.995 119 V HN 0.736 nan 8.190 nan 0.000 0.424 120 M N 7.565 127.073 119.600 -0.154 0.000 2.259 120 M HA 0.645 5.125 4.480 0.001 0.000 0.304 120 M C -1.315 174.766 176.300 -0.365 0.000 1.019 120 M CA -0.562 54.506 55.300 -0.387 0.000 0.922 120 M CB 1.693 33.841 32.600 -0.754 0.000 1.600 120 M HN 0.777 nan 8.290 nan 0.000 0.433 121 I N 3.104 123.485 120.570 -0.315 0.000 2.530 121 I HA 0.738 4.909 4.170 0.001 0.000 0.297 121 I C -0.821 175.220 176.117 -0.127 0.000 1.011 121 I CA -0.481 60.705 61.300 -0.191 0.000 1.107 121 I CB 2.076 40.032 38.000 -0.075 0.000 1.285 121 I HN 0.922 nan 8.210 nan 0.000 0.436 122 H N 2.595 121.601 119.070 -0.107 0.000 2.905 122 H HA 0.438 4.994 4.556 0.000 0.000 0.280 122 H C -1.693 173.596 175.328 -0.066 0.000 1.445 122 H CA -1.268 54.721 56.048 -0.099 0.000 1.165 122 H CB 1.137 30.822 29.762 -0.128 0.000 1.857 122 H HN 0.757 nan 8.280 nan 0.000 0.567 123 Q N 0.267 120.036 119.800 -0.051 0.000 2.221 123 Q HA 0.510 4.851 4.340 0.001 0.000 0.242 123 Q C -2.723 173.118 176.000 -0.265 0.000 0.940 123 Q CA -1.998 53.736 55.803 -0.115 0.000 0.896 123 Q CB 1.069 29.749 28.738 -0.096 0.000 1.226 123 Q HN 0.307 nan 8.270 nan 0.000 0.463 124 P HA 0.008 nan 4.420 nan 0.000 0.268 124 P C -1.105 176.086 177.300 -0.183 0.000 1.208 124 P CA 0.253 63.257 63.100 -0.160 0.000 0.777 124 P CB 0.410 32.043 31.700 -0.112 0.000 0.875 125 L N 1.526 122.656 121.223 -0.154 0.000 2.346 125 L HA 0.860 5.200 4.340 0.001 0.000 0.274 125 L C 0.828 177.652 176.870 -0.076 0.000 1.007 125 L CA -0.182 54.583 54.840 -0.124 0.000 0.818 125 L CB 2.120 44.107 42.059 -0.121 0.000 1.284 125 L HN 0.554 nan 8.230 nan 0.000 0.424 126 G N 0.462 109.225 108.800 -0.061 0.000 2.561 126 G HA2 0.722 4.683 3.960 0.001 0.000 0.310 126 G HA3 0.722 4.683 3.960 0.001 0.000 0.310 126 G C -1.532 173.347 174.900 -0.035 0.000 1.292 126 G CA -0.084 44.990 45.100 -0.045 0.000 0.811 126 G HN 0.849 nan 8.290 nan 0.000 0.482 127 G N -1.796 106.986 108.800 -0.029 0.000 2.698 127 G HA2 0.849 4.809 3.960 0.001 0.000 0.293 127 G HA3 0.849 4.809 3.960 0.001 0.000 0.293 127 G C -1.312 173.576 174.900 -0.020 0.000 1.437 127 G CA 0.433 45.520 45.100 -0.023 0.000 0.852 127 G HN 1.835 nan 8.290 nan 0.000 0.499 128 A N 0.215 123.025 122.820 -0.017 0.000 2.459 128 A HA 0.847 5.167 4.320 0.001 0.000 0.296 128 A C -0.956 176.620 177.584 -0.012 0.000 1.039 128 A CA -0.524 51.504 52.037 -0.015 0.000 0.698 128 A CB 2.374 21.364 19.000 -0.016 0.000 1.261 128 A HN 0.780 nan 8.150 nan 0.000 0.405 129 Q N 0.602 120.395 119.800 -0.011 0.000 2.389 129 Q HA 0.715 5.056 4.340 0.001 0.000 0.277 129 Q C 0.200 176.195 176.000 -0.008 0.000 1.082 129 Q CA 0.823 56.620 55.803 -0.009 0.000 0.810 129 Q CB 2.145 30.878 28.738 -0.008 0.000 1.374 129 Q HN 2.540 nan 8.270 nan 0.000 0.422 130 G N 1.489 110.284 108.800 -0.007 0.000 2.418 130 G HA2 -0.170 3.790 3.960 0.001 0.000 0.206 130 G HA3 -0.170 3.790 3.960 0.001 0.000 0.206 130 G C -1.085 173.811 174.900 -0.006 0.000 1.202 130 G CA -0.532 44.565 45.100 -0.006 0.000 1.061 130 G HN 0.637 nan 8.290 nan 0.000 0.563 131 Q N 0.304 120.100 119.800 -0.006 0.000 2.421 131 Q HA 0.473 4.813 4.340 0.001 0.000 0.255 131 Q C 1.811 177.807 176.000 -0.006 0.000 1.013 131 Q CA 0.187 55.986 55.803 -0.006 0.000 0.895 131 Q CB 1.125 29.860 28.738 -0.005 0.000 1.271 131 Q HN 1.254 nan 8.270 nan 0.000 0.460 132 A N 2.237 125.053 122.820 -0.006 0.000 1.917 132 A HA -0.227 4.093 4.320 0.001 0.000 0.219 132 A C 2.054 179.634 177.584 -0.007 0.000 1.182 132 A CA 2.370 54.403 52.037 -0.006 0.000 0.633 132 A CB -0.764 18.233 19.000 -0.006 0.000 0.819 132 A HN 0.836 nan 8.150 nan 0.000 0.448 133 T N -0.122 114.428 114.554 -0.006 0.000 2.746 133 T HA -0.137 4.214 4.350 0.001 0.000 0.267 133 T C 1.742 176.438 174.700 -0.007 0.000 1.039 133 T CA 1.737 63.833 62.100 -0.006 0.000 1.142 133 T CB -0.257 68.608 68.868 -0.006 0.000 0.866 133 T HN 0.719 nan 8.240 nan 0.000 0.444 134 E N 0.476 120.672 120.200 -0.007 0.000 2.107 134 E HA 0.008 4.359 4.350 0.001 0.000 0.191 134 E C 2.169 178.763 176.600 -0.010 0.000 0.982 134 E CA 0.753 57.148 56.400 -0.008 0.000 0.809 134 E CB -0.212 29.483 29.700 -0.008 0.000 0.756 134 E HN 0.462 nan 8.360 nan 0.000 0.459 135 I N 1.436 122.000 120.570 -0.010 0.000 2.286 135 I HA -0.264 3.907 4.170 0.001 0.000 0.248 135 I C 2.657 178.766 176.117 -0.012 0.000 1.115 135 I CA 1.176 62.469 61.300 -0.011 0.000 1.392 135 I CB -0.167 37.827 38.000 -0.011 0.000 1.065 135 I HN 0.141 nan 8.210 nan 0.000 0.418 136 E N 1.346 121.540 120.200 -0.011 0.000 2.106 136 E HA -0.218 4.133 4.350 0.001 0.000 0.192 136 E C 2.316 178.909 176.600 -0.012 0.000 0.984 136 E CA 1.133 57.527 56.400 -0.011 0.000 0.806 136 E CB 0.187 29.882 29.700 -0.009 0.000 0.750 136 E HN 0.299 nan 8.360 nan 0.000 0.458 137 I N 1.521 122.084 120.570 -0.011 0.000 2.127 137 I HA -0.261 3.909 4.170 0.001 0.000 0.241 137 I C 2.623 178.731 176.117 -0.014 0.000 1.075 137 I CA 1.498 62.791 61.300 -0.011 0.000 1.334 137 I CB -1.659 36.335 38.000 -0.010 0.000 1.040 137 I HN 0.196 nan 8.210 nan 0.000 0.405 138 A N 0.857 123.668 122.820 -0.015 0.000 1.908 138 A HA -0.147 4.174 4.320 0.001 0.000 0.218 138 A C 2.593 180.164 177.584 -0.022 0.000 1.181 138 A CA 2.215 54.241 52.037 -0.019 0.000 0.627 138 A CB -0.869 18.119 19.000 -0.019 0.000 0.818 138 A HN 0.440 nan 8.150 nan 0.000 0.445 139 A N -0.107 122.701 122.820 -0.020 0.000 1.865 139 A HA -0.213 4.107 4.320 0.001 0.000 0.217 139 A C 2.124 179.695 177.584 -0.022 0.000 1.191 139 A CA 1.954 53.978 52.037 -0.021 0.000 0.623 139 A CB -0.520 18.470 19.000 -0.018 0.000 0.826 139 A HN 0.550 nan 8.150 nan 0.000 0.444 140 K N -0.933 119.456 120.400 -0.018 0.000 2.097 140 K HA -0.176 4.145 4.320 0.001 0.000 0.206 140 K C 2.396 178.984 176.600 -0.020 0.000 1.049 140 K CA 1.512 57.789 56.287 -0.017 0.000 0.933 140 K CB -0.187 32.305 32.500 -0.013 0.000 0.717 140 K HN 0.522 nan 8.250 nan 0.000 0.442 141 R N 1.318 121.805 120.500 -0.022 0.000 2.070 141 R HA -0.090 4.251 4.340 0.001 0.000 0.232 141 R C 2.297 178.577 176.300 -0.033 0.000 1.138 141 R CA 1.394 57.479 56.100 -0.025 0.000 0.936 141 R CB -0.350 29.936 30.300 -0.024 0.000 0.839 141 R HN 0.165 nan 8.270 nan 0.000 0.429 142 I N 0.836 121.384 120.570 -0.036 0.000 2.361 142 I HA -0.262 3.909 4.170 0.001 0.000 0.251 142 I C 1.893 177.982 176.117 -0.046 0.000 1.133 142 I CA 1.124 62.397 61.300 -0.046 0.000 1.413 142 I CB 0.087 38.058 38.000 -0.048 0.000 1.073 142 I HN 0.333 nan 8.210 nan 0.000 0.424 143 L N -0.101 121.100 121.223 -0.037 0.000 2.093 143 L HA -0.214 4.127 4.340 0.001 0.000 0.208 143 L C 2.427 179.278 176.870 -0.032 0.000 1.085 143 L CA 1.057 55.877 54.840 -0.033 0.000 0.755 143 L CB -0.412 41.632 42.059 -0.025 0.000 0.904 143 L HN 0.294 nan 8.230 nan 0.000 0.435 144 L N -0.551 120.654 121.223 -0.030 0.000 2.056 144 L HA -0.226 4.114 4.340 0.001 0.000 0.207 144 L C 2.478 179.325 176.870 -0.038 0.000 1.078 144 L CA 1.159 55.983 54.840 -0.027 0.000 0.749 144 L CB -0.251 41.794 42.059 -0.022 0.000 0.901 144 L HN 0.289 nan 8.230 nan 0.000 0.433 145 L N -0.908 120.284 121.223 -0.050 0.000 2.093 145 L HA -0.218 4.122 4.340 0.001 0.000 0.208 145 L C 2.807 179.624 176.870 -0.088 0.000 1.085 145 L CA 0.980 55.776 54.840 -0.074 0.000 0.755 145 L CB -0.591 41.417 42.059 -0.084 0.000 0.904 145 L HN 0.280 nan 8.230 nan 0.000 0.435 146 R N 0.523 120.981 120.500 -0.071 0.000 2.091 146 R HA -0.194 4.146 4.340 0.001 0.000 0.238 146 R C 1.705 177.978 176.300 -0.045 0.000 1.136 146 R CA 2.162 58.224 56.100 -0.064 0.000 0.959 146 R CB -0.193 30.077 30.300 -0.050 0.000 0.856 146 R HN 0.354 nan 8.270 nan 0.000 0.437 147 D N -0.100 120.280 120.400 -0.033 0.000 2.097 147 D HA -0.141 4.499 4.640 0.001 0.000 0.197 147 D C 1.819 178.111 176.300 -0.014 0.000 0.984 147 D CA 1.265 55.255 54.000 -0.017 0.000 0.826 147 D CB -0.043 40.750 40.800 -0.012 0.000 0.973 147 D HN 0.157 nan 8.370 nan 0.000 0.460 148 K N 0.250 120.633 120.400 -0.028 0.000 2.063 148 K HA -0.117 4.203 4.320 0.001 0.000 0.208 148 K C 2.021 178.603 176.600 -0.031 0.000 1.048 148 K CA 0.901 57.173 56.287 -0.024 0.000 0.928 148 K CB -0.121 32.355 32.500 -0.039 0.000 0.713 148 K HN 0.115 nan 8.250 nan 0.000 0.442 149 L N 0.816 121.982 121.223 -0.095 0.000 2.027 149 L HA -0.197 4.143 4.340 0.001 0.000 0.206 149 L C 2.154 179.066 176.870 0.070 0.000 1.074 149 L CA 1.039 55.801 54.840 -0.131 0.000 0.745 149 L CB -0.623 41.250 42.059 -0.310 0.000 0.898 149 L HN 0.240 nan 8.230 nan 0.000 0.433 150 N N 0.428 119.148 118.700 0.034 0.000 2.149 150 N HA -0.177 4.564 4.740 0.001 0.000 0.188 150 N C 1.759 177.310 175.510 0.068 0.000 1.019 150 N CA 1.246 54.334 53.050 0.063 0.000 0.857 150 N CB -0.149 38.358 38.487 0.034 0.000 0.997 150 N HN 0.327 nan 8.380 nan 0.000 0.426 151 K N 0.292 120.723 120.400 0.052 0.000 2.057 151 K HA -0.026 4.294 4.320 0.001 0.000 0.207 151 K C 1.975 178.612 176.600 0.061 0.000 1.049 151 K CA 0.833 57.148 56.287 0.046 0.000 0.931 151 K CB -0.125 32.397 32.500 0.037 0.000 0.714 151 K HN -0.032 nan 8.250 nan 0.000 0.440 152 V N 1.948 121.920 119.914 0.097 0.000 2.358 152 V HA -0.230 3.890 4.120 0.001 0.000 0.246 152 V C 2.260 178.379 176.094 0.042 0.000 1.047 152 V CA 1.465 63.818 62.300 0.088 0.000 1.035 152 V CB -0.388 31.511 31.823 0.126 0.000 0.658 152 V HN 0.315 nan 8.190 nan 0.000 0.452 153 L N -0.064 121.225 121.223 0.110 0.000 2.042 153 L HA -0.233 4.107 4.340 0.001 0.000 0.210 153 L C 2.730 179.610 176.870 0.015 0.000 1.076 153 L CA 1.793 56.669 54.840 0.059 0.000 0.749 153 L CB -0.730 41.418 42.059 0.148 0.000 0.893 153 L HN 0.412 nan 8.230 nan 0.000 0.432 154 A N 0.011 122.845 122.820 0.023 0.000 1.883 154 A HA -0.244 4.076 4.320 0.001 0.000 0.217 154 A C 2.064 179.633 177.584 -0.026 0.000 1.186 154 A CA 1.859 53.889 52.037 -0.011 0.000 0.624 154 A CB -0.469 18.532 19.000 0.002 0.000 0.822 154 A HN 0.518 nan 8.150 nan 0.000 0.444 155 E N -0.644 119.551 120.200 -0.008 0.000 2.051 155 E HA -0.178 4.172 4.350 0.001 0.000 0.192 155 E C 2.234 178.818 176.600 -0.026 0.000 0.991 155 E CA 0.987 57.381 56.400 -0.010 0.000 0.799 155 E CB -0.213 29.495 29.700 0.013 0.000 0.748 155 E HN 0.339 nan 8.360 nan 0.000 0.449 156 R N 0.375 120.854 120.500 -0.036 0.000 2.115 156 R HA -0.065 4.276 4.340 0.001 0.000 0.230 156 R C 2.492 178.754 176.300 -0.063 0.000 1.111 156 R CA 1.772 57.840 56.100 -0.054 0.000 0.976 156 R CB -0.849 29.395 30.300 -0.092 0.000 0.870 156 R HN 0.402 nan 8.270 nan 0.000 0.445 157 T N -4.347 110.163 114.554 -0.073 0.000 3.033 157 T HA 0.219 4.570 4.350 0.001 0.000 0.248 157 T C 1.521 176.143 174.700 -0.130 0.000 1.040 157 T CA 0.966 63.001 62.100 -0.109 0.000 1.133 157 T CB 0.447 69.214 68.868 -0.168 0.000 0.895 157 T HN 0.336 nan 8.240 nan 0.000 0.465 158 G N 0.829 109.561 108.800 -0.112 0.000 2.195 158 G HA2 -0.177 3.783 3.960 0.001 0.000 0.224 158 G HA3 -0.177 3.783 3.960 0.001 0.000 0.224 158 G C 0.007 174.833 174.900 -0.124 0.000 0.990 158 G CA -0.215 44.825 45.100 -0.100 0.000 0.639 158 G HN 0.620 nan 8.290 nan 0.000 0.514 159 Q N 1.566 121.256 119.800 -0.184 0.000 2.373 159 Q HA 0.359 4.699 4.340 0.001 0.000 0.255 159 Q C -2.107 173.832 176.000 -0.101 0.000 0.980 159 Q CA -1.201 54.483 55.803 -0.198 0.000 0.882 159 Q CB 1.204 29.738 28.738 -0.341 0.000 1.249 159 Q HN 0.393 nan 8.270 nan 0.000 0.438 160 P HA -0.018 nan 4.420 nan 0.000 0.274 160 P C 0.724 178.014 177.300 -0.016 0.000 1.231 160 P CA -0.350 62.731 63.100 -0.033 0.000 0.790 160 P CB 0.834 32.520 31.700 -0.023 0.000 0.951 161 L N 2.445 123.666 121.223 -0.004 0.000 2.043 161 L HA -0.223 4.117 4.340 0.001 0.000 0.212 161 L C 2.360 179.240 176.870 0.017 0.000 1.075 161 L CA 2.140 56.986 54.840 0.010 0.000 0.752 161 L CB -1.413 40.652 42.059 0.010 0.000 0.891 161 L HN 0.363 nan 8.230 nan 0.000 0.432 162 E N -1.102 119.106 120.200 0.013 0.000 2.130 162 E HA -0.199 4.151 4.350 0.001 0.000 0.196 162 E C 2.124 178.742 176.600 0.029 0.000 0.998 162 E CA 1.619 58.029 56.400 0.017 0.000 0.806 162 E CB -0.213 29.494 29.700 0.012 0.000 0.738 162 E HN 0.416 nan 8.360 nan 0.000 0.459 163 V N 0.570 120.502 119.914 0.030 0.000 2.358 163 V HA -0.229 3.892 4.120 0.001 0.000 0.246 163 V C 2.128 178.283 176.094 0.101 0.000 1.047 163 V CA 1.197 63.532 62.300 0.057 0.000 1.035 163 V CB -0.358 31.485 31.823 0.034 0.000 0.658 163 V HN 0.322 nan 8.190 nan 0.000 0.452 164 I N 0.346 120.968 120.570 0.087 0.000 2.179 164 I HA -0.209 3.962 4.170 0.001 0.000 0.242 164 I C 2.550 178.719 176.117 0.088 0.000 1.088 164 I CA 1.637 63.010 61.300 0.121 0.000 1.357 164 I CB -1.316 36.738 38.000 0.090 0.000 1.051 164 I HN 0.481 nan 8.210 nan 0.000 0.409 165 E N 0.284 120.517 120.200 0.056 0.000 2.085 165 E HA -0.262 4.089 4.350 0.001 0.000 0.194 165 E C 2.345 178.966 176.600 0.035 0.000 0.994 165 E CA 1.160 57.581 56.400 0.037 0.000 0.801 165 E CB -0.241 29.473 29.700 0.024 0.000 0.743 165 E HN 0.411 nan 8.360 nan 0.000 0.453 166 R N 0.878 121.403 120.500 0.043 0.000 2.062 166 R HA -0.139 4.201 4.340 0.001 0.000 0.231 166 R C 1.441 177.764 176.300 0.039 0.000 1.136 166 R CA 1.726 57.849 56.100 0.037 0.000 0.948 166 R CB 0.022 30.346 30.300 0.041 0.000 0.845 166 R HN 0.050 nan 8.270 nan 0.000 0.430 167 D N -0.600 119.836 120.400 0.061 0.000 2.310 167 D HA -0.091 4.550 4.640 0.001 0.000 0.212 167 D C 1.305 177.607 176.300 0.004 0.000 0.965 167 D CA 1.488 55.510 54.000 0.036 0.000 0.879 167 D CB 0.116 40.963 40.800 0.078 0.000 0.921 167 D HN 0.433 nan 8.370 nan 0.000 0.510 168 T N -3.215 111.355 114.554 0.027 0.000 3.092 168 T HA 0.062 4.413 4.350 0.001 0.000 0.258 168 T C 1.255 175.964 174.700 0.016 0.000 1.031 168 T CA -0.212 61.902 62.100 0.023 0.000 0.925 168 T CB 0.396 69.292 68.868 0.046 0.000 1.036 168 T HN -0.175 nan 8.240 nan 0.000 0.544 169 D N 1.928 122.333 120.400 0.008 0.000 2.149 169 D HA -0.074 4.566 4.640 0.001 0.000 0.198 169 D C 0.925 177.222 176.300 -0.006 0.000 0.990 169 D CA 1.025 55.024 54.000 -0.002 0.000 0.839 169 D CB 0.308 41.109 40.800 0.003 0.000 0.948 169 D HN 0.472 nan 8.370 nan 0.000 0.460 170 R N -0.237 120.265 120.500 0.003 0.000 2.836 170 R HA 0.295 4.636 4.340 0.001 0.000 0.269 170 R C -1.127 175.181 176.300 0.013 0.000 1.010 170 R CA -0.931 55.175 56.100 0.010 0.000 0.930 170 R CB 0.637 30.948 30.300 0.018 0.000 1.218 170 R HN -0.090 nan 8.270 nan 0.000 0.473 171 D N 1.798 122.213 120.400 0.026 0.000 2.570 171 D HA -0.067 4.574 4.640 0.001 0.000 0.243 171 D C -0.257 175.950 176.300 -0.155 0.000 1.171 171 D CA 0.965 54.917 54.000 -0.081 0.000 0.879 171 D CB 0.094 40.870 40.800 -0.040 0.000 1.143 171 D HN 0.368 nan 8.370 nan 0.000 0.511 172 N N 3.135 121.669 118.700 -0.278 0.000 2.621 172 N HA 0.164 4.904 4.740 0.001 0.000 0.237 172 N C -0.960 174.368 175.510 -0.302 0.000 0.997 172 N CA -0.600 52.327 53.050 -0.205 0.000 0.918 172 N CB 0.298 38.682 38.487 -0.171 0.000 1.122 172 N HN 0.065 nan 8.380 nan 0.000 0.510 173 F N 2.359 122.270 119.950 -0.065 0.000 2.427 173 F HA 0.336 4.862 4.527 -0.000 0.000 0.352 173 F C 0.658 176.415 175.800 -0.073 0.000 1.100 173 F CA -0.125 57.837 58.000 -0.064 0.000 1.191 173 F CB 1.006 39.980 39.000 -0.043 0.000 1.128 173 F HN 0.142 nan 8.300 nan 0.000 0.533 174 K N 1.715 122.165 120.400 0.084 0.000 2.371 174 K HA 0.472 4.792 4.320 0.001 0.000 0.251 174 K C -0.477 176.150 176.600 0.045 0.000 0.934 174 K CA -0.920 55.381 56.287 0.023 0.000 0.798 174 K CB 2.123 34.586 32.500 -0.061 0.000 1.204 174 K HN 0.677 nan 8.250 nan 0.000 0.427 175 S N 0.540 116.260 115.700 0.033 0.000 2.634 175 S HA 0.275 4.746 4.470 0.001 0.000 0.261 175 S C 1.240 175.857 174.600 0.028 0.000 1.271 175 S CA -0.157 58.061 58.200 0.031 0.000 0.985 175 S CB 1.322 64.536 63.200 0.023 0.000 0.968 175 S HN 0.694 nan 8.310 nan 0.000 0.568 176 A N 0.518 123.355 122.820 0.028 0.000 1.933 176 A HA -0.035 4.285 4.320 0.001 0.000 0.218 176 A C 1.966 179.569 177.584 0.031 0.000 1.175 176 A CA 1.658 53.713 52.037 0.031 0.000 0.628 176 A CB -1.171 17.847 19.000 0.030 0.000 0.814 176 A HN 0.868 nan 8.150 nan 0.000 0.444 177 E N 0.453 120.670 120.200 0.028 0.000 2.077 177 E HA -0.158 4.192 4.350 0.001 0.000 0.193 177 E C 1.859 178.480 176.600 0.036 0.000 0.989 177 E CA 1.601 58.019 56.400 0.029 0.000 0.800 177 E CB -0.307 29.408 29.700 0.024 0.000 0.746 177 E HN 0.777 nan 8.360 nan 0.000 0.452 178 E N 0.274 120.493 120.200 0.033 0.000 2.152 178 E HA -0.057 4.294 4.350 0.001 0.000 0.192 178 E C 1.993 178.628 176.600 0.058 0.000 0.983 178 E CA 0.782 57.205 56.400 0.038 0.000 0.818 178 E CB -0.102 29.605 29.700 0.012 0.000 0.758 178 E HN 0.271 nan 8.360 nan 0.000 0.467 179 A N 1.245 124.093 122.820 0.046 0.000 1.930 179 A HA -0.139 4.181 4.320 0.001 0.000 0.217 179 A C 2.142 179.780 177.584 0.089 0.000 1.175 179 A CA 0.816 52.892 52.037 0.066 0.000 0.627 179 A CB -0.408 18.616 19.000 0.041 0.000 0.815 179 A HN 0.208 nan 8.150 nan 0.000 0.443 180 L N 0.353 121.611 121.223 0.059 0.000 2.017 180 L HA -0.146 4.194 4.340 0.001 0.000 0.208 180 L C 2.244 179.146 176.870 0.054 0.000 1.073 180 L CA 2.391 57.257 54.840 0.042 0.000 0.745 180 L CB -0.658 41.418 42.059 0.029 0.000 0.894 180 L HN 0.443 nan 8.230 nan 0.000 0.432 181 E N -1.279 118.963 120.200 0.072 0.000 2.153 181 E HA -0.280 4.070 4.350 0.001 0.000 0.194 181 E C 2.092 178.760 176.600 0.113 0.000 0.988 181 E CA 1.378 57.824 56.400 0.076 0.000 0.811 181 E CB -0.580 29.168 29.700 0.080 0.000 0.746 181 E HN 0.602 nan 8.360 nan 0.000 0.466 182 Y N 0.681 120.978 120.300 -0.005 0.000 2.457 182 Y HA 0.092 4.643 4.550 0.001 0.000 0.292 182 Y C 1.576 177.468 175.900 -0.013 0.000 1.125 182 Y CA 1.244 59.340 58.100 -0.006 0.000 1.254 182 Y CB 0.350 38.807 38.460 -0.005 0.000 1.012 182 Y HN 0.191 nan 8.280 nan 0.000 0.555 183 G N -0.605 108.219 108.800 0.042 0.000 2.144 183 G HA2 -0.253 3.708 3.960 0.001 0.000 0.218 183 G HA3 -0.253 3.708 3.960 0.001 0.000 0.218 183 G C 0.884 175.786 174.900 0.003 0.000 0.988 183 G CA 0.363 45.445 45.100 -0.029 0.000 0.659 183 G HN 0.391 nan 8.290 nan 0.000 0.522 184 L N 0.066 121.335 121.223 0.076 0.000 2.179 184 L HA 0.372 4.712 4.340 0.001 0.000 0.208 184 L C 1.759 178.632 176.870 0.005 0.000 1.096 184 L CA 1.439 56.314 54.840 0.058 0.000 0.779 184 L CB -0.169 41.951 42.059 0.101 0.000 0.922 184 L HN 0.631 nan 8.230 nan 0.000 0.443 185 I N -5.706 114.864 120.570 -0.000 0.000 3.108 185 I HA 0.366 4.536 4.170 0.001 0.000 0.312 185 I C -0.365 175.712 176.117 -0.067 0.000 1.095 185 I CA -0.784 60.491 61.300 -0.041 0.000 1.000 185 I CB 1.922 39.912 38.000 -0.017 0.000 1.229 185 I HN -0.203 nan 8.210 nan 0.000 0.454 186 D N 0.684 121.002 120.400 -0.136 0.000 2.454 186 D HA 0.166 4.806 4.640 0.001 0.000 0.219 186 D C 0.010 176.246 176.300 -0.108 0.000 1.081 186 D CA 0.666 54.586 54.000 -0.134 0.000 0.867 186 D CB 1.187 41.869 40.800 -0.196 0.000 1.054 186 D HN 0.478 nan 8.370 nan 0.000 0.500 187 K N 0.609 120.941 120.400 -0.113 0.000 2.562 187 K HA 0.413 4.733 4.320 0.001 0.000 0.267 187 K C -1.776 174.885 176.600 0.102 0.000 0.938 187 K CA -0.546 55.746 56.287 0.009 0.000 0.840 187 K CB 2.257 34.792 32.500 0.058 0.000 1.390 187 K HN -0.214 nan 8.250 nan 0.000 0.428 188 I N 4.938 125.568 120.570 0.099 0.000 2.339 188 I HA 0.247 4.418 4.170 0.001 0.000 0.290 188 I C -0.119 176.057 176.117 0.098 0.000 0.994 188 I CA -0.918 60.439 61.300 0.095 0.000 1.191 188 I CB 1.185 39.217 38.000 0.054 0.000 1.343 188 I HN 0.421 nan 8.210 nan 0.000 0.458 189 L N 6.515 127.792 121.223 0.090 0.000 2.410 189 L HA 0.195 4.535 4.340 0.001 0.000 0.273 189 L C 1.177 178.053 176.870 0.009 0.000 1.152 189 L CA 0.160 55.017 54.840 0.029 0.000 0.855 189 L CB 0.804 42.839 42.059 -0.040 0.000 1.129 189 L HN 0.782 nan 8.230 nan 0.000 0.463 190 T N -1.536 113.020 114.554 0.004 0.000 3.447 190 T HA 0.448 4.799 4.350 0.001 0.000 0.218 190 T C 0.446 175.140 174.700 -0.009 0.000 0.972 190 T CA 0.464 62.564 62.100 -0.000 0.000 1.264 190 T CB 0.238 69.111 68.868 0.008 0.000 1.284 190 T HN 0.738 nan 8.240 nan 0.000 0.361 191 H N 0.000 119.066 119.070 -0.007 0.000 2.539 191 H HA 0.000 4.556 4.556 0.001 0.000 0.296 191 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 191 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496