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_F 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 0.000 176.282 176.300 -0.031 0.000 2.045 18 D CA 0.000 54.004 54.000 0.007 0.000 0.868 18 D CB 0.000 40.831 40.800 0.052 0.000 0.688 19 I N 3.473 123.973 120.570 -0.117 0.000 2.226 19 I HA -0.136 4.034 4.170 0.001 0.000 0.245 19 I C 1.099 177.079 176.117 -0.228 0.000 1.100 19 I CA 1.698 62.866 61.300 -0.221 0.000 1.374 19 I CB -0.295 37.481 38.000 -0.373 0.000 1.057 19 I HN 0.580 nan 8.210 nan 0.000 0.413 20 Y N -0.545 119.761 120.300 0.011 0.000 2.263 20 Y HA -0.128 4.423 4.550 0.001 0.000 0.292 20 Y C 2.966 178.865 175.900 -0.001 0.000 1.130 20 Y CA 1.523 59.627 58.100 0.007 0.000 1.179 20 Y CB -1.262 37.203 38.460 0.007 0.000 0.998 20 Y HN 0.178 nan 8.280 nan 0.000 0.532 21 S N -0.079 115.701 115.700 0.134 0.000 2.419 21 S HA -0.220 4.250 4.470 0.001 0.000 0.233 21 S C 2.247 176.877 174.600 0.049 0.000 1.016 21 S CA 1.335 59.580 58.200 0.075 0.000 0.974 21 S CB -0.173 63.056 63.200 0.048 0.000 0.786 21 S HN 0.340 nan 8.310 nan 0.000 0.492 22 R N 1.109 121.625 120.500 0.027 0.000 2.073 22 R HA 0.188 4.528 4.340 0.001 0.000 0.229 22 R C 2.109 178.419 176.300 0.016 0.000 1.120 22 R CA 1.422 57.529 56.100 0.012 0.000 0.967 22 R CB -0.862 29.430 30.300 -0.013 0.000 0.862 22 R HN 0.481 nan 8.270 nan 0.000 0.436 23 L N 0.065 121.300 121.223 0.020 0.000 2.093 23 L HA -0.114 4.227 4.340 0.001 0.000 0.208 23 L C 2.147 179.022 176.870 0.007 0.000 1.085 23 L CA 0.686 55.531 54.840 0.009 0.000 0.755 23 L CB -0.542 41.532 42.059 0.025 0.000 0.904 23 L HN 0.222 nan 8.230 nan 0.000 0.435 24 L N 0.199 121.447 121.223 0.043 0.000 2.083 24 L HA -0.177 4.164 4.340 0.001 0.000 0.209 24 L C 2.355 179.269 176.870 0.073 0.000 1.083 24 L CA 1.716 56.592 54.840 0.060 0.000 0.752 24 L CB -0.433 41.675 42.059 0.082 0.000 0.899 24 L HN -0.007 nan 8.230 nan 0.000 0.433 25 K N -0.135 120.303 120.400 0.063 0.000 2.280 25 K HA -0.089 4.231 4.320 0.001 0.000 0.202 25 K C 1.036 177.656 176.600 0.032 0.000 1.047 25 K CA 1.163 57.486 56.287 0.060 0.000 0.942 25 K CB -0.230 32.297 32.500 0.045 0.000 0.739 25 K HN 0.392 nan 8.250 nan 0.000 0.457 26 D N 0.141 120.550 120.400 0.014 0.000 2.525 26 D HA 0.118 4.759 4.640 0.001 0.000 0.229 26 D C -0.699 175.589 176.300 -0.020 0.000 1.202 26 D CA -0.015 53.983 54.000 -0.003 0.000 0.828 26 D CB 0.322 41.118 40.800 -0.006 0.000 1.008 26 D HN 0.069 nan 8.370 nan 0.000 0.493 27 R N 0.257 120.751 120.500 -0.010 0.000 3.422 27 R HA -0.160 4.180 4.340 0.001 0.000 0.267 27 R C -0.342 175.917 176.300 -0.069 0.000 1.074 27 R CA 0.578 56.665 56.100 -0.021 0.000 0.718 27 R CB -2.007 28.279 30.300 -0.023 0.000 1.157 27 R HN 0.318 nan 8.270 nan 0.000 0.440 28 I N 1.316 121.824 120.570 -0.104 0.000 2.418 28 I HA 0.395 4.566 4.170 0.001 0.000 0.287 28 I C 0.393 176.409 176.117 -0.169 0.000 1.008 28 I CA -0.815 60.335 61.300 -0.250 0.000 1.104 28 I CB 1.634 39.389 38.000 -0.407 0.000 1.264 28 I HN 0.036 nan 8.210 nan 0.000 0.438 29 I N 6.178 126.657 120.570 -0.151 0.000 2.412 29 I HA 0.378 4.549 4.170 0.001 0.000 0.296 29 I C -0.166 175.924 176.117 -0.045 0.000 0.987 29 I CA -0.578 60.688 61.300 -0.056 0.000 1.180 29 I CB 1.681 39.676 38.000 -0.009 0.000 1.340 29 I HN 0.405 nan 8.210 nan 0.000 0.455 30 M N 6.868 126.467 119.600 -0.001 0.000 2.101 30 M HA 0.289 4.769 4.480 0.001 0.000 0.340 30 M C -1.053 175.247 176.300 -0.001 0.000 1.057 30 M CA -0.844 54.483 55.300 0.046 0.000 0.984 30 M CB 1.318 33.962 32.600 0.073 0.000 1.560 30 M HN 0.320 nan 8.290 nan 0.000 0.435 31 L N 5.064 126.318 121.223 0.051 0.000 2.360 31 L HA 0.559 4.900 4.340 0.001 0.000 0.265 31 L C 0.359 177.252 176.870 0.038 0.000 1.066 31 L CA 0.295 55.153 54.840 0.031 0.000 0.929 31 L CB 0.494 42.588 42.059 0.058 0.000 1.306 31 L HN 0.762 nan 8.230 nan 0.000 0.434 32 G N 1.941 110.741 108.800 -0.001 0.000 4.547 32 G HA2 0.457 4.418 3.960 0.001 0.000 0.301 32 G HA3 0.457 4.418 3.960 0.001 0.000 0.301 32 G C -0.296 174.605 174.900 0.001 0.000 1.240 32 G CA 0.461 45.571 45.100 0.017 0.000 0.970 32 G HN 0.703 nan 8.290 nan 0.000 0.574 33 S N -1.309 114.390 115.700 -0.000 0.000 2.615 33 S HA 0.784 5.255 4.470 0.001 0.000 0.269 33 S C -0.054 174.552 174.600 0.010 0.000 1.161 33 S CA -0.214 57.986 58.200 0.000 0.000 0.817 33 S CB 1.327 64.516 63.200 -0.019 0.000 1.131 33 S HN 1.081 nan 8.310 nan 0.000 0.467 34 A N 0.963 123.791 122.820 0.013 0.000 2.507 34 A HA 0.493 4.813 4.320 0.001 0.000 0.235 34 A C 0.217 177.810 177.584 0.015 0.000 1.070 34 A CA -0.294 51.753 52.037 0.018 0.000 0.768 34 A CB -0.622 18.388 19.000 0.017 0.000 1.011 34 A HN 0.789 nan 8.150 nan 0.000 0.502 35 I N 2.589 123.171 120.570 0.020 0.000 2.301 35 I HA 0.257 4.428 4.170 0.001 0.000 0.292 35 I C -0.386 175.740 176.117 0.014 0.000 1.046 35 I CA -0.336 60.976 61.300 0.020 0.000 1.282 35 I CB 0.531 38.550 38.000 0.032 0.000 1.409 35 I HN 0.809 nan 8.210 nan 0.000 0.484 36 D N 3.647 124.053 120.400 0.009 0.000 2.533 36 D HA 0.201 4.841 4.640 0.001 0.000 0.247 36 D C 0.261 176.564 176.300 0.004 0.000 1.056 36 D CA -0.667 53.336 54.000 0.005 0.000 1.054 36 D CB 0.913 41.714 40.800 0.002 0.000 1.400 36 D HN 0.197 nan 8.370 nan 0.000 0.533 37 D N -0.372 120.029 120.400 0.001 0.000 2.158 37 D HA -0.164 4.476 4.640 0.001 0.000 0.197 37 D C 1.342 177.641 176.300 -0.001 0.000 0.995 37 D CA 1.076 55.077 54.000 0.001 0.000 0.846 37 D CB -0.038 40.761 40.800 -0.002 0.000 0.941 37 D HN 0.330 nan 8.370 nan 0.000 0.456 38 N N 0.125 118.822 118.700 -0.004 0.000 2.058 38 N HA -0.107 4.633 4.740 0.001 0.000 0.191 38 N C 2.087 177.591 175.510 -0.010 0.000 1.037 38 N CA 0.642 53.687 53.050 -0.009 0.000 0.848 38 N CB -0.508 37.972 38.487 -0.011 0.000 1.021 38 N HN 0.072 nan 8.380 nan 0.000 0.422 39 V N 1.930 121.839 119.914 -0.009 0.000 2.287 39 V HA -0.249 3.872 4.120 0.001 0.000 0.248 39 V C 2.477 178.571 176.094 0.001 0.000 1.053 39 V CA 1.948 64.242 62.300 -0.010 0.000 1.027 39 V CB -1.066 30.753 31.823 -0.007 0.000 0.646 39 V HN 0.315 nan 8.190 nan 0.000 0.447 40 A N 0.531 123.357 122.820 0.009 0.000 1.883 40 A HA -0.259 4.061 4.320 0.001 0.000 0.217 40 A C 2.060 179.653 177.584 0.015 0.000 1.186 40 A CA 2.197 54.247 52.037 0.020 0.000 0.624 40 A CB -0.738 18.276 19.000 0.024 0.000 0.822 40 A HN 0.610 nan 8.150 nan 0.000 0.444 41 N N -0.119 118.584 118.700 0.005 0.000 2.223 41 N HA -0.114 4.626 4.740 0.001 0.000 0.185 41 N C 2.009 177.518 175.510 -0.002 0.000 1.016 41 N CA 1.449 54.499 53.050 0.001 0.000 0.863 41 N CB -0.494 37.989 38.487 -0.006 0.000 0.983 41 N HN 0.506 nan 8.380 nan 0.000 0.429 42 S N 0.726 116.422 115.700 -0.007 0.000 2.345 42 S HA 0.006 4.477 4.470 0.001 0.000 0.220 42 S C 1.913 176.512 174.600 -0.002 0.000 1.031 42 S CA 0.478 58.669 58.200 -0.015 0.000 0.996 42 S CB -0.075 63.109 63.200 -0.027 0.000 0.882 42 S HN 0.078 nan 8.310 nan 0.000 0.445 43 I N 1.805 122.379 120.570 0.007 0.000 2.208 43 I HA -0.113 4.058 4.170 0.001 0.000 0.245 43 I C 2.445 178.584 176.117 0.036 0.000 1.097 43 I CA 1.079 62.392 61.300 0.022 0.000 1.363 43 I CB -1.662 36.357 38.000 0.032 0.000 1.051 43 I HN 0.209 nan 8.210 nan 0.000 0.413 44 V N 0.656 120.589 119.914 0.033 0.000 2.343 44 V HA -0.252 3.869 4.120 0.001 0.000 0.247 44 V C 2.638 178.758 176.094 0.043 0.000 1.051 44 V CA 1.994 64.316 62.300 0.036 0.000 1.036 44 V CB -0.663 31.173 31.823 0.022 0.000 0.654 44 V HN 0.377 nan 8.190 nan 0.000 0.451 45 S N -0.686 115.033 115.700 0.032 0.000 2.368 45 S HA -0.266 4.204 4.470 0.001 0.000 0.225 45 S C 1.982 176.636 174.600 0.089 0.000 1.030 45 S CA 1.591 59.815 58.200 0.041 0.000 0.999 45 S CB -0.313 62.888 63.200 0.003 0.000 0.844 45 S HN 0.666 nan 8.310 nan 0.000 0.459 46 Q N 0.592 120.437 119.800 0.074 0.000 2.084 46 Q HA -0.037 4.303 4.340 0.001 0.000 0.202 46 Q C 2.219 178.321 176.000 0.169 0.000 0.978 46 Q CA 1.094 56.974 55.803 0.129 0.000 0.844 46 Q CB -0.388 28.394 28.738 0.072 0.000 0.898 46 Q HN 0.464 nan 8.270 nan 0.000 0.426 47 L N 0.268 121.555 121.223 0.108 0.000 2.017 47 L HA -0.221 4.119 4.340 0.001 0.000 0.208 47 L C 2.310 179.242 176.870 0.104 0.000 1.073 47 L CA 1.053 55.948 54.840 0.091 0.000 0.745 47 L CB -0.407 41.696 42.059 0.073 0.000 0.894 47 L HN 0.273 nan 8.230 nan 0.000 0.432 48 L N -1.568 119.727 121.223 0.119 0.000 2.093 48 L HA -0.234 4.106 4.340 0.001 0.000 0.208 48 L C 2.539 179.493 176.870 0.140 0.000 1.085 48 L CA 1.061 55.974 54.840 0.123 0.000 0.755 48 L CB -0.565 41.556 42.059 0.103 0.000 0.904 48 L HN 0.176 nan 8.230 nan 0.000 0.435 49 F N 1.044 121.007 119.950 0.022 0.000 2.051 49 F HA -0.223 4.305 4.527 0.001 0.000 0.296 49 F C 2.233 178.042 175.800 0.015 0.000 1.122 49 F CA 1.589 59.598 58.000 0.016 0.000 1.201 49 F CB -0.399 38.607 39.000 0.010 0.000 0.978 49 F HN -0.157 nan 8.300 nan 0.000 0.472 50 L N 0.077 121.257 121.223 -0.071 0.000 2.079 50 L HA -0.231 4.109 4.340 0.001 0.000 0.210 50 L C 2.741 179.519 176.870 -0.155 0.000 1.081 50 L CA 1.257 55.991 54.840 -0.176 0.000 0.752 50 L CB -1.302 40.750 42.059 -0.011 0.000 0.896 50 L HN 0.303 nan 8.230 nan 0.000 0.433 51 A N -0.156 122.624 122.820 -0.066 0.000 1.969 51 A HA -0.070 4.250 4.320 0.001 0.000 0.218 51 A C 2.515 180.057 177.584 -0.071 0.000 1.169 51 A CA 1.507 53.518 52.037 -0.044 0.000 0.635 51 A CB -0.492 18.518 19.000 0.017 0.000 0.810 51 A HN 0.400 nan 8.150 nan 0.000 0.445 52 A N -0.240 122.520 122.820 -0.099 0.000 1.897 52 A HA -0.101 4.219 4.320 0.001 0.000 0.215 52 A C 1.919 179.406 177.584 -0.161 0.000 1.181 52 A CA 1.446 53.423 52.037 -0.100 0.000 0.620 52 A CB -0.420 18.536 19.000 -0.073 0.000 0.821 52 A HN 0.592 nan 8.150 nan 0.000 0.443 53 E N -1.004 119.023 120.200 -0.290 0.000 2.106 53 E HA -0.118 4.233 4.350 0.001 0.000 0.192 53 E C -0.277 176.230 176.600 -0.156 0.000 0.984 53 E CA 1.091 57.328 56.400 -0.271 0.000 0.806 53 E CB 0.164 29.615 29.700 -0.415 0.000 0.750 53 E HN 0.475 nan 8.360 nan 0.000 0.458 54 D N -1.464 118.856 120.400 -0.134 0.000 2.318 54 D HA 0.049 4.689 4.640 0.001 0.000 0.233 54 D C -2.377 173.881 176.300 -0.070 0.000 1.348 54 D CA -1.433 52.515 54.000 -0.086 0.000 0.983 54 D CB 1.352 42.106 40.800 -0.075 0.000 1.416 54 D HN -0.158 nan 8.370 nan 0.000 0.558 55 P HA 0.020 nan 4.420 nan 0.000 0.247 55 P C 0.531 177.802 177.300 -0.047 0.000 1.225 55 P CA 0.438 63.506 63.100 -0.053 0.000 0.768 55 P CB 0.877 32.546 31.700 -0.052 0.000 1.020 56 E N 0.382 120.556 120.200 -0.043 0.000 2.207 56 E HA 0.101 4.451 4.350 0.001 0.000 0.197 56 E C 0.630 177.213 176.600 -0.028 0.000 0.914 56 E CA 0.337 56.716 56.400 -0.034 0.000 0.914 56 E CB -0.288 29.394 29.700 -0.030 0.000 0.893 56 E HN 0.311 nan 8.360 nan 0.000 0.479 57 K N 3.001 123.384 120.400 -0.029 0.000 2.472 57 K HA -0.009 4.311 4.320 0.001 0.000 0.280 57 K C 0.647 177.236 176.600 -0.017 0.000 1.028 57 K CA 0.149 56.423 56.287 -0.022 0.000 1.045 57 K CB 0.343 32.827 32.500 -0.026 0.000 0.902 57 K HN 0.223 nan 8.250 nan 0.000 0.478 58 E N 3.383 123.580 120.200 -0.005 0.000 2.409 58 E HA 0.139 4.489 4.350 0.001 0.000 0.257 58 E C -0.452 176.149 176.600 0.003 0.000 1.150 58 E CA -0.237 56.165 56.400 0.004 0.000 0.942 58 E CB 0.600 30.314 29.700 0.023 0.000 0.979 58 E HN 0.371 nan 8.360 nan 0.000 0.447 59 I N 0.962 121.538 120.570 0.009 0.000 2.646 59 I HA 0.226 4.396 4.170 0.001 0.000 0.299 59 I C -0.586 175.541 176.117 0.017 0.000 1.036 59 I CA -1.035 60.266 61.300 0.003 0.000 1.074 59 I CB 2.251 40.254 38.000 0.004 0.000 1.258 59 I HN 0.432 nan 8.210 nan 0.000 0.430 60 S N 5.171 120.861 115.700 -0.018 0.000 2.456 60 S HA 0.502 4.972 4.470 0.001 0.000 0.316 60 S C -0.768 173.795 174.600 -0.061 0.000 1.089 60 S CA -0.417 57.782 58.200 -0.002 0.000 1.101 60 S CB 1.354 64.537 63.200 -0.029 0.000 0.995 60 S HN 0.353 nan 8.310 nan 0.000 0.468 61 L N 5.552 126.819 121.223 0.075 0.000 2.277 61 L HA 0.496 4.837 4.340 0.001 0.000 0.284 61 L C -1.579 175.452 176.870 0.268 0.000 1.028 61 L CA -0.385 54.510 54.840 0.092 0.000 0.835 61 L CB -0.017 42.100 42.059 0.096 0.000 1.215 61 L HN 0.495 nan 8.230 nan 0.000 0.425 62 Y N 5.859 126.200 120.300 0.068 0.000 2.336 62 Y HA 0.441 4.991 4.550 0.000 0.000 0.335 62 Y C 0.296 176.233 175.900 0.062 0.000 1.046 62 Y CA -1.026 57.115 58.100 0.068 0.000 1.198 62 Y CB 0.739 39.242 38.460 0.071 0.000 1.182 62 Y HN 0.416 nan 8.280 nan 0.000 0.502 63 I N 3.577 124.272 120.570 0.209 0.000 2.406 63 I HA 0.295 4.466 4.170 0.001 0.000 0.290 63 I C -0.298 175.874 176.117 0.092 0.000 0.999 63 I CA -0.674 60.705 61.300 0.131 0.000 1.124 63 I CB 1.743 39.809 38.000 0.110 0.000 1.289 63 I HN 0.475 nan 8.210 nan 0.000 0.441 64 N N 3.896 122.644 118.700 0.080 0.000 2.751 64 N HA 0.226 4.966 4.740 0.001 0.000 0.234 64 N C -1.600 173.941 175.510 0.053 0.000 1.403 64 N CA -0.142 52.945 53.050 0.062 0.000 0.747 64 N CB 1.118 39.643 38.487 0.064 0.000 1.326 64 N HN 0.589 nan 8.380 nan 0.000 0.532 65 S N 1.402 117.131 115.700 0.049 0.000 2.549 65 S HA 0.651 5.121 4.470 0.001 0.000 0.280 65 S C -2.329 172.291 174.600 0.034 0.000 1.109 65 S CA -1.349 56.875 58.200 0.040 0.000 0.905 65 S CB 1.701 64.927 63.200 0.043 0.000 1.081 65 S HN 0.274 nan 8.310 nan 0.000 0.477 66 P HA 0.301 nan 4.420 nan 0.000 0.251 66 P C 0.859 178.166 177.300 0.013 0.000 1.223 66 P CA 0.847 63.962 63.100 0.024 0.000 0.796 66 P CB -0.047 31.674 31.700 0.036 0.000 1.068 67 G N -1.035 107.778 108.800 0.023 0.000 2.416 67 G HA2 0.278 4.239 3.960 0.001 0.000 0.203 67 G HA3 0.278 4.239 3.960 0.001 0.000 0.203 67 G C -0.199 174.721 174.900 0.032 0.000 1.227 67 G CA -0.252 44.865 45.100 0.028 0.000 1.041 67 G HN 0.593 nan 8.290 nan 0.000 0.546 68 G N -1.603 107.217 108.800 0.033 0.000 2.491 68 G HA2 0.570 4.531 3.960 0.001 0.000 0.183 68 G HA3 0.570 4.531 3.960 0.001 0.000 0.183 68 G C 0.262 175.169 174.900 0.012 0.000 1.221 68 G CA 0.993 46.107 45.100 0.024 0.000 0.996 68 G HN 2.307 nan 8.290 nan 0.000 0.474 69 S N -0.062 115.641 115.700 0.004 0.000 2.549 69 S HA 0.282 4.753 4.470 0.001 0.000 0.286 69 S C 1.794 176.382 174.600 -0.021 0.000 1.314 69 S CA 0.098 58.293 58.200 -0.008 0.000 1.062 69 S CB 0.045 63.242 63.200 -0.005 0.000 0.865 69 S HN 0.487 nan 8.310 nan 0.000 0.498 70 I N 3.871 124.415 120.570 -0.043 0.000 2.202 70 I HA -0.153 4.018 4.170 0.001 0.000 0.242 70 I C 2.704 178.784 176.117 -0.062 0.000 1.091 70 I CA 1.603 62.855 61.300 -0.080 0.000 1.368 70 I CB -0.792 37.146 38.000 -0.102 0.000 1.058 70 I HN 0.863 nan 8.210 nan 0.000 0.410 71 T N -0.839 113.692 114.554 -0.037 0.000 2.915 71 T HA -0.034 4.316 4.350 0.001 0.000 0.269 71 T C 1.909 176.612 174.700 0.004 0.000 1.071 71 T CA 0.917 63.006 62.100 -0.017 0.000 1.132 71 T CB -0.313 68.547 68.868 -0.013 0.000 0.878 71 T HN 0.333 nan 8.240 nan 0.000 0.479 72 A N 1.697 124.520 122.820 0.005 0.000 1.897 72 A HA 0.363 4.683 4.320 0.001 0.000 0.215 72 A C 2.697 180.307 177.584 0.044 0.000 1.181 72 A CA 1.311 53.361 52.037 0.021 0.000 0.620 72 A CB -1.455 17.554 19.000 0.015 0.000 0.821 72 A HN 0.582 nan 8.150 nan 0.000 0.443 73 G N -0.895 107.929 108.800 0.040 0.000 2.408 73 G HA2 -0.149 3.811 3.960 0.001 0.000 0.217 73 G HA3 -0.149 3.811 3.960 0.001 0.000 0.217 73 G C 1.455 176.442 174.900 0.145 0.000 1.150 73 G CA 1.152 46.303 45.100 0.085 0.000 0.776 73 G HN 0.324 nan 8.290 nan 0.000 0.542 74 M N 1.170 120.825 119.600 0.091 0.000 2.296 74 M HA 0.133 4.613 4.480 0.001 0.000 0.265 74 M C 2.919 179.335 176.300 0.193 0.000 1.064 74 M CA 0.914 56.314 55.300 0.166 0.000 1.109 74 M CB -1.064 31.576 32.600 0.067 0.000 1.396 74 M HN 0.317 nan 8.290 nan 0.000 0.430 75 A N 0.741 123.630 122.820 0.114 0.000 1.902 75 A HA -0.128 4.193 4.320 0.001 0.000 0.217 75 A C 2.252 179.898 177.584 0.104 0.000 1.181 75 A CA 1.330 53.418 52.037 0.085 0.000 0.623 75 A CB -0.729 18.300 19.000 0.048 0.000 0.818 75 A HN 0.436 nan 8.150 nan 0.000 0.443 76 I N -2.100 118.546 120.570 0.127 0.000 2.202 76 I HA -0.250 3.921 4.170 0.001 0.000 0.242 76 I C 2.495 178.713 176.117 0.168 0.000 1.091 76 I CA 1.833 63.211 61.300 0.129 0.000 1.368 76 I CB -0.530 37.551 38.000 0.135 0.000 1.058 76 I HN 0.533 nan 8.210 nan 0.000 0.410 77 Y N 2.183 122.556 120.300 0.122 0.000 2.097 77 Y HA -0.347 4.204 4.550 0.001 0.000 0.282 77 Y C 2.212 178.183 175.900 0.117 0.000 1.152 77 Y CA 1.977 60.163 58.100 0.144 0.000 1.136 77 Y CB -0.424 38.192 38.460 0.260 0.000 0.975 77 Y HN 0.188 nan 8.280 nan 0.000 0.498 78 D N -0.891 119.586 120.400 0.127 0.000 2.182 78 D HA -0.148 4.492 4.640 0.001 0.000 0.201 78 D C 2.088 178.393 176.300 0.008 0.000 0.986 78 D CA 1.881 55.897 54.000 0.027 0.000 0.847 78 D CB -0.311 40.555 40.800 0.110 0.000 0.942 78 D HN 0.427 nan 8.370 nan 0.000 0.467 79 T N 0.266 114.840 114.554 0.033 0.000 2.857 79 T HA -0.024 4.326 4.350 0.001 0.000 0.266 79 T C 2.120 176.856 174.700 0.059 0.000 1.048 79 T CA 0.569 62.709 62.100 0.066 0.000 1.139 79 T CB -0.036 68.864 68.868 0.053 0.000 0.874 79 T HN 0.126 nan 8.240 nan 0.000 0.455 80 M N 0.925 120.516 119.600 -0.014 0.000 2.108 80 M HA -0.142 4.338 4.480 0.001 0.000 0.261 80 M C 2.545 178.791 176.300 -0.090 0.000 1.066 80 M CA 1.389 56.661 55.300 -0.047 0.000 1.107 80 M CB -0.291 32.266 32.600 -0.072 0.000 1.356 80 M HN 0.091 nan 8.290 nan 0.000 0.406 81 Q N -0.686 119.010 119.800 -0.175 0.000 2.123 81 Q HA -0.083 4.257 4.340 0.001 0.000 0.199 81 Q C 1.941 177.916 176.000 -0.042 0.000 0.966 81 Q CA 1.429 57.136 55.803 -0.159 0.000 0.845 81 Q CB -0.706 27.877 28.738 -0.258 0.000 0.907 81 Q HN 0.516 nan 8.270 nan 0.000 0.439 82 F N 2.302 122.194 119.950 -0.097 0.000 2.075 82 F HA -0.086 4.442 4.527 0.001 0.000 0.297 82 F C 1.279 177.053 175.800 -0.043 0.000 1.113 82 F CA 0.395 58.362 58.000 -0.055 0.000 1.218 82 F CB -0.131 38.848 39.000 -0.036 0.000 0.984 82 F HN 0.017 nan 8.300 nan 0.000 0.472 83 I N -0.397 120.188 120.570 0.025 0.000 2.836 83 I HA 0.064 4.234 4.170 0.001 0.000 0.285 83 I C 1.150 177.182 176.117 -0.141 0.000 1.174 83 I CA -0.661 60.600 61.300 -0.065 0.000 1.405 83 I CB 0.727 38.762 38.000 0.057 0.000 1.385 83 I HN -0.052 nan 8.210 nan 0.000 0.594 84 K N 3.424 123.737 120.400 -0.144 0.000 2.031 84 K HA 0.145 4.465 4.320 0.001 0.000 0.205 84 K C -1.673 174.883 176.600 -0.075 0.000 1.049 84 K CA 0.851 57.066 56.287 -0.121 0.000 0.939 84 K CB -1.785 30.649 32.500 -0.111 0.000 0.717 84 K HN 0.583 nan 8.250 nan 0.000 0.438 85 P HA -0.053 nan 4.420 nan 0.000 0.265 85 P C -0.844 176.439 177.300 -0.028 0.000 1.187 85 P CA 0.478 63.557 63.100 -0.035 0.000 0.766 85 P CB 0.424 32.108 31.700 -0.027 0.000 0.820 86 K N 1.398 121.787 120.400 -0.018 0.000 2.276 86 K HA 0.328 4.648 4.320 0.001 0.000 0.283 86 K C -0.622 175.982 176.600 0.007 0.000 1.044 86 K CA -0.624 55.657 56.287 -0.011 0.000 0.944 86 K CB 0.709 33.206 32.500 -0.004 0.000 1.012 86 K HN 0.159 nan 8.250 nan 0.000 0.472 87 V N 3.256 123.175 119.914 0.008 0.000 2.350 87 V HA 0.115 4.236 4.120 0.001 0.000 0.276 87 V C 0.005 176.131 176.094 0.053 0.000 1.028 87 V CA -0.655 61.662 62.300 0.029 0.000 0.860 87 V CB 1.035 32.871 31.823 0.022 0.000 0.990 87 V HN 0.892 nan 8.190 nan 0.000 0.453 88 S N 3.245 119.002 115.700 0.095 0.000 2.578 88 S HA 0.766 5.237 4.470 0.001 0.000 0.283 88 S C -0.010 174.704 174.600 0.189 0.000 1.195 88 S CA -0.550 57.744 58.200 0.157 0.000 1.050 88 S CB 1.668 65.024 63.200 0.261 0.000 1.012 88 S HN 0.875 nan 8.310 nan 0.000 0.511 89 T N -0.494 114.180 114.554 0.201 0.000 2.841 89 T HA 0.723 5.074 4.350 0.001 0.000 0.283 89 T C -0.804 174.060 174.700 0.273 0.000 1.000 89 T CA -0.738 61.487 62.100 0.208 0.000 0.977 89 T CB 0.574 69.515 68.868 0.122 0.000 0.979 89 T HN 0.457 nan 8.240 nan 0.000 0.446 90 I N 2.376 123.102 120.570 0.259 0.000 2.439 90 I HA 0.366 4.537 4.170 0.001 0.000 0.285 90 I C 0.111 176.276 176.117 0.079 0.000 1.021 90 I CA -0.671 60.725 61.300 0.160 0.000 1.091 90 I CB 1.564 39.532 38.000 -0.052 0.000 1.242 90 I HN 0.961 nan 8.210 nan 0.000 0.439 91 C N 8.129 127.469 119.300 0.067 0.000 2.349 91 C HA 0.595 5.055 4.460 0.001 0.000 0.348 91 C C 0.095 175.089 174.990 0.006 0.000 1.223 91 C CA -0.525 58.520 59.018 0.045 0.000 1.746 91 C CB -1.102 26.666 27.740 0.048 0.000 2.360 91 C HN 0.773 nan 8.230 nan 0.000 0.533 92 I N 7.848 128.415 120.570 -0.005 0.000 2.410 92 I HA 0.607 4.778 4.170 0.001 0.000 0.286 92 I C 0.790 176.912 176.117 0.009 0.000 1.009 92 I CA 1.234 62.519 61.300 -0.025 0.000 1.111 92 I CB 0.994 38.951 38.000 -0.072 0.000 1.262 92 I HN 1.025 nan 8.210 nan 0.000 0.443 93 G N 6.980 115.786 108.800 0.010 0.000 3.675 93 G HA2 -0.289 3.672 3.960 0.001 0.000 0.275 93 G HA3 -0.289 3.672 3.960 0.001 0.000 0.275 93 G C -0.359 174.560 174.900 0.032 0.000 1.648 93 G CA 0.441 45.553 45.100 0.021 0.000 1.093 93 G HN 0.755 nan 8.290 nan 0.000 0.617 94 M N 1.121 120.745 119.600 0.040 0.000 2.386 94 M HA 0.850 5.331 4.480 0.001 0.000 0.293 94 M C -0.753 175.574 176.300 0.045 0.000 1.120 94 M CA -0.062 55.269 55.300 0.051 0.000 0.909 94 M CB 2.142 34.780 32.600 0.064 0.000 1.661 94 M HN 1.995 nan 8.290 nan 0.000 0.452 95 A N 3.787 126.630 122.820 0.038 0.000 2.586 95 A HA 0.899 5.219 4.320 0.001 0.000 0.320 95 A C -0.930 176.648 177.584 -0.009 0.000 1.281 95 A CA -0.174 51.880 52.037 0.027 0.000 0.775 95 A CB -0.016 19.005 19.000 0.034 0.000 1.122 95 A HN 1.188 nan 8.150 nan 0.000 0.470 96 A N 1.303 124.105 122.820 -0.029 0.000 2.337 96 A HA 0.902 5.222 4.320 0.001 0.000 0.331 96 A C 0.838 178.336 177.584 -0.143 0.000 1.137 96 A CA 0.370 52.331 52.037 -0.125 0.000 0.807 96 A CB 0.866 19.790 19.000 -0.126 0.000 1.250 96 A HN 2.093 nan 8.150 nan 0.000 0.468 97 S N -0.589 114.931 115.700 -0.301 0.000 4.054 97 S HA -0.301 4.170 4.470 0.001 0.000 0.618 97 S C 1.466 176.061 174.600 -0.008 0.000 2.026 97 S CA 1.953 60.023 58.200 -0.216 0.000 4.205 97 S CB -1.179 61.969 63.200 -0.087 0.000 0.233 97 S HN 1.481 nan 8.310 nan 0.000 0.612 98 M N 2.102 121.723 119.600 0.035 0.000 2.358 98 M HA 0.086 4.566 4.480 0.001 0.000 0.264 98 M C 1.832 178.221 176.300 0.148 0.000 1.064 98 M CA 2.365 57.715 55.300 0.083 0.000 1.093 98 M CB -1.131 31.485 32.600 0.027 0.000 1.401 98 M HN 0.592 nan 8.290 nan 0.000 0.440 99 G N -1.120 107.730 108.800 0.084 0.000 2.402 99 G HA2 -0.086 3.875 3.960 0.001 0.000 0.216 99 G HA3 -0.086 3.875 3.960 0.001 0.000 0.216 99 G C 1.545 176.498 174.900 0.088 0.000 1.162 99 G CA 0.786 45.936 45.100 0.083 0.000 0.777 99 G HN 0.597 nan 8.290 nan 0.000 0.539 100 A N 0.359 123.216 122.820 0.063 0.000 1.930 100 A HA 0.103 4.423 4.320 0.001 0.000 0.217 100 A C 2.140 179.780 177.584 0.093 0.000 1.175 100 A CA 1.436 53.502 52.037 0.049 0.000 0.627 100 A CB -0.540 18.459 19.000 -0.001 0.000 0.815 100 A HN 0.366 nan 8.150 nan 0.000 0.443 101 F N 0.716 120.659 119.950 -0.011 0.000 2.095 101 F HA -0.172 4.356 4.527 0.001 0.000 0.298 101 F C 1.908 177.725 175.800 0.029 0.000 1.104 101 F CA 1.839 59.833 58.000 -0.011 0.000 1.232 101 F CB -0.257 38.717 39.000 -0.043 0.000 0.987 101 F HN 0.144 nan 8.300 nan 0.000 0.475 102 L N -0.568 120.755 121.223 0.166 0.000 2.083 102 L HA -0.196 4.144 4.340 0.001 0.000 0.209 102 L C 2.401 179.296 176.870 0.042 0.000 1.083 102 L CA 0.813 55.725 54.840 0.120 0.000 0.752 102 L CB -0.820 41.346 42.059 0.178 0.000 0.899 102 L HN 0.282 nan 8.230 nan 0.000 0.433 103 L N 0.507 121.754 121.223 0.040 0.000 1.989 103 L HA -0.170 4.170 4.340 0.001 0.000 0.211 103 L C 2.631 179.491 176.870 -0.017 0.000 1.071 103 L CA 2.127 56.986 54.840 0.031 0.000 0.749 103 L CB -0.736 41.345 42.059 0.037 0.000 0.890 103 L HN 0.141 nan 8.230 nan 0.000 0.431 104 A N -0.642 122.140 122.820 -0.064 0.000 2.019 104 A HA -0.039 4.282 4.320 0.001 0.000 0.219 104 A C 2.328 179.833 177.584 -0.132 0.000 1.164 104 A CA 1.484 53.459 52.037 -0.104 0.000 0.644 104 A CB -1.053 17.866 19.000 -0.136 0.000 0.805 104 A HN 0.595 nan 8.150 nan 0.000 0.449 105 A N -0.174 122.556 122.820 -0.150 0.000 2.167 105 A HA 0.396 4.717 4.320 0.001 0.000 0.214 105 A C 1.515 179.095 177.584 -0.008 0.000 1.151 105 A CA 0.734 52.743 52.037 -0.046 0.000 0.735 105 A CB -1.072 17.987 19.000 0.098 0.000 0.802 105 A HN 0.745 nan 8.150 nan 0.000 0.467 106 G N -0.159 108.633 108.800 -0.012 0.000 2.690 106 G HA2 0.298 4.259 3.960 0.001 0.000 0.239 106 G HA3 0.298 4.259 3.960 0.001 0.000 0.239 106 G C -0.033 174.853 174.900 -0.024 0.000 1.233 106 G CA -0.073 45.026 45.100 -0.002 0.000 0.847 106 G HN 0.404 nan 8.290 nan 0.000 0.588 107 E N -0.099 120.091 120.200 -0.017 0.000 2.585 107 E HA 0.033 4.384 4.350 0.001 0.000 0.252 107 E C 0.603 177.174 176.600 -0.048 0.000 0.981 107 E CA -0.136 56.248 56.400 -0.027 0.000 0.943 107 E CB 0.465 30.159 29.700 -0.010 0.000 0.923 107 E HN 0.357 nan 8.360 nan 0.000 0.486 108 K N 3.860 124.231 120.400 -0.049 0.000 2.466 108 K HA 0.124 4.444 4.320 0.001 0.000 0.278 108 K C 0.915 177.473 176.600 -0.070 0.000 1.048 108 K CA 1.389 57.640 56.287 -0.060 0.000 1.088 108 K CB -0.306 32.166 32.500 -0.046 0.000 0.884 108 K HN 0.699 nan 8.250 nan 0.000 0.478 109 G N 4.039 112.776 108.800 -0.105 0.000 2.232 109 G HA2 -0.257 3.703 3.960 0.001 0.000 0.226 109 G HA3 -0.257 3.703 3.960 0.001 0.000 0.226 109 G C 0.179 174.958 174.900 -0.201 0.000 0.996 109 G CA 0.329 45.358 45.100 -0.117 0.000 0.626 109 G HN 0.572 nan 8.290 nan 0.000 0.509 110 K N 0.515 120.784 120.400 -0.219 0.000 3.045 110 K HA 0.319 4.639 4.320 0.001 0.000 0.211 110 K C 0.178 176.517 176.600 -0.435 0.000 1.141 110 K CA -0.372 55.730 56.287 -0.308 0.000 1.036 110 K CB 0.691 33.203 32.500 0.020 0.000 0.851 110 K HN 0.227 nan 8.250 nan 0.000 0.462 111 R N 0.983 121.148 120.500 -0.559 0.000 2.288 111 R HA 0.338 4.679 4.340 0.001 0.000 0.326 111 R C -1.007 175.027 176.300 -0.444 0.000 0.959 111 R CA -0.564 55.343 56.100 -0.321 0.000 0.834 111 R CB 0.765 30.970 30.300 -0.158 0.000 1.157 111 R HN 0.039 nan 8.270 nan 0.000 0.470 112 Y N 0.622 120.934 120.300 0.021 0.000 2.650 112 Y HA 0.826 5.376 4.550 0.000 0.000 0.331 112 Y C 0.207 176.106 175.900 -0.001 0.000 1.082 112 Y CA -1.198 56.906 58.100 0.008 0.000 1.171 112 Y CB 1.837 40.298 38.460 0.001 0.000 1.326 112 Y HN 0.574 nan 8.280 nan 0.000 0.513 113 A N 0.701 123.627 122.820 0.176 0.000 2.604 113 A HA 0.688 5.008 4.320 0.001 0.000 0.295 113 A C -1.766 175.852 177.584 0.058 0.000 1.067 113 A CA -0.795 51.292 52.037 0.083 0.000 0.683 113 A CB 0.962 19.997 19.000 0.058 0.000 1.281 113 A HN 0.692 nan 8.150 nan 0.000 0.407 114 L N 1.562 122.797 121.223 0.019 0.000 2.421 114 L HA 0.323 4.664 4.340 0.001 0.000 0.263 114 L C -1.421 175.456 176.870 0.012 0.000 1.122 114 L CA -1.934 52.907 54.840 0.002 0.000 0.804 114 L CB 0.985 43.029 42.059 -0.024 0.000 1.150 114 L HN 0.518 nan 8.230 nan 0.000 0.457 115 P HA -0.207 nan 4.420 nan 0.000 0.219 115 P C 0.158 177.464 177.300 0.010 0.000 1.158 115 P CA 1.683 64.789 63.100 0.010 0.000 0.895 115 P CB 0.086 31.788 31.700 0.005 0.000 0.792 116 N N -1.966 116.737 118.700 0.005 0.000 2.273 116 N HA 0.121 4.862 4.740 0.001 0.000 0.231 116 N C -0.342 175.174 175.510 0.010 0.000 1.134 116 N CA -0.056 52.998 53.050 0.006 0.000 0.856 116 N CB 0.039 38.526 38.487 0.001 0.000 1.068 116 N HN -0.003 nan 8.380 nan 0.000 0.510 117 S N 0.640 116.348 115.700 0.015 0.000 2.584 117 S HA 0.088 4.559 4.470 0.001 0.000 0.270 117 S C 0.212 174.832 174.600 0.032 0.000 1.346 117 S CA -0.161 58.052 58.200 0.022 0.000 1.018 117 S CB 1.103 64.317 63.200 0.023 0.000 0.899 117 S HN 0.295 nan 8.310 nan 0.000 0.542 118 E N 0.711 120.938 120.200 0.045 0.000 2.234 118 E HA 0.553 4.904 4.350 0.001 0.000 0.266 118 E C -1.843 174.799 176.600 0.071 0.000 0.877 118 E CA -0.594 55.850 56.400 0.072 0.000 0.758 118 E CB 1.277 31.035 29.700 0.096 0.000 1.170 118 E HN 0.325 nan 8.360 nan 0.000 0.415 119 V N 5.244 125.193 119.914 0.059 0.000 2.487 119 V HA 0.447 4.567 4.120 0.001 0.000 0.298 119 V C -0.376 175.688 176.094 -0.051 0.000 1.028 119 V CA -0.751 61.554 62.300 0.009 0.000 0.860 119 V CB 1.657 33.480 31.823 -0.000 0.000 0.991 119 V HN 0.731 nan 8.190 nan 0.000 0.427 120 M N 7.578 127.090 119.600 -0.146 0.000 2.259 120 M HA 0.653 5.133 4.480 0.001 0.000 0.304 120 M C -1.363 174.722 176.300 -0.358 0.000 1.019 120 M CA -0.569 54.506 55.300 -0.374 0.000 0.922 120 M CB 1.762 33.917 32.600 -0.742 0.000 1.600 120 M HN 0.774 nan 8.290 nan 0.000 0.433 121 I N 3.000 123.381 120.570 -0.316 0.000 2.530 121 I HA 0.745 4.915 4.170 0.001 0.000 0.297 121 I C -0.842 175.196 176.117 -0.131 0.000 1.011 121 I CA -0.476 60.706 61.300 -0.196 0.000 1.107 121 I CB 2.147 40.099 38.000 -0.079 0.000 1.285 121 I HN 0.931 nan 8.210 nan 0.000 0.436 122 H N 2.589 121.595 119.070 -0.107 0.000 2.950 122 H HA 0.438 4.994 4.556 0.000 0.000 0.272 122 H C -1.710 173.578 175.328 -0.066 0.000 1.495 122 H CA -1.257 54.732 56.048 -0.098 0.000 1.183 122 H CB 1.124 30.810 29.762 -0.127 0.000 1.867 122 H HN 0.757 nan 8.280 nan 0.000 0.597 123 Q N 0.259 120.037 119.800 -0.037 0.000 2.212 123 Q HA 0.523 4.863 4.340 0.001 0.000 0.238 123 Q C -2.762 173.083 176.000 -0.258 0.000 0.955 123 Q CA -2.019 53.720 55.803 -0.106 0.000 0.906 123 Q CB 1.240 29.921 28.738 -0.094 0.000 1.215 123 Q HN 0.299 nan 8.270 nan 0.000 0.478 124 P HA 0.010 nan 4.420 nan 0.000 0.268 124 P C -1.098 176.091 177.300 -0.185 0.000 1.208 124 P CA 0.249 63.255 63.100 -0.157 0.000 0.777 124 P CB 0.410 32.044 31.700 -0.110 0.000 0.875 125 L N 1.515 122.645 121.223 -0.155 0.000 2.346 125 L HA 0.855 5.195 4.340 0.001 0.000 0.274 125 L C 0.837 177.661 176.870 -0.076 0.000 1.007 125 L CA -0.182 54.583 54.840 -0.126 0.000 0.818 125 L CB 2.106 44.092 42.059 -0.122 0.000 1.284 125 L HN 0.552 nan 8.230 nan 0.000 0.424 126 G N 0.503 109.266 108.800 -0.062 0.000 2.650 126 G HA2 0.738 4.698 3.960 0.001 0.000 0.310 126 G HA3 0.738 4.698 3.960 0.001 0.000 0.310 126 G C -1.485 173.393 174.900 -0.035 0.000 1.270 126 G CA -0.094 44.979 45.100 -0.045 0.000 0.810 126 G HN 0.854 nan 8.290 nan 0.000 0.493 127 G N -1.795 106.987 108.800 -0.029 0.000 2.673 127 G HA2 0.832 4.792 3.960 0.001 0.000 0.292 127 G HA3 0.832 4.792 3.960 0.001 0.000 0.292 127 G C -1.327 173.561 174.900 -0.020 0.000 1.450 127 G CA 0.488 45.575 45.100 -0.023 0.000 0.837 127 G HN 1.833 nan 8.290 nan 0.000 0.505 128 A N 0.231 123.040 122.820 -0.018 0.000 2.488 128 A HA 0.869 5.189 4.320 0.001 0.000 0.298 128 A C -0.933 176.643 177.584 -0.013 0.000 1.044 128 A CA -0.541 51.487 52.037 -0.015 0.000 0.693 128 A CB 2.410 21.400 19.000 -0.016 0.000 1.272 128 A HN 0.812 nan 8.150 nan 0.000 0.402 129 Q N 0.450 120.244 119.800 -0.011 0.000 2.421 129 Q HA 0.706 5.046 4.340 0.001 0.000 0.280 129 Q C 0.162 176.157 176.000 -0.008 0.000 1.085 129 Q CA 0.821 56.618 55.803 -0.009 0.000 0.807 129 Q CB 2.160 30.893 28.738 -0.008 0.000 1.405 129 Q HN 2.563 nan 8.270 nan 0.000 0.419 130 G N 1.421 110.216 108.800 -0.007 0.000 2.445 130 G HA2 -0.175 3.786 3.960 0.001 0.000 0.212 130 G HA3 -0.175 3.786 3.960 0.001 0.000 0.212 130 G C -1.089 173.807 174.900 -0.007 0.000 1.217 130 G CA -0.523 44.573 45.100 -0.007 0.000 1.002 130 G HN 0.641 nan 8.290 nan 0.000 0.574 131 Q N 0.319 120.116 119.800 -0.006 0.000 2.395 131 Q HA 0.449 4.789 4.340 0.001 0.000 0.271 131 Q C 1.836 177.832 176.000 -0.007 0.000 1.026 131 Q CA 0.241 56.040 55.803 -0.006 0.000 0.900 131 Q CB 1.072 29.807 28.738 -0.005 0.000 1.266 131 Q HN 1.276 nan 8.270 nan 0.000 0.430 132 A N 2.448 125.264 122.820 -0.006 0.000 1.927 132 A HA -0.242 4.079 4.320 0.001 0.000 0.220 132 A C 2.068 179.648 177.584 -0.007 0.000 1.185 132 A CA 2.436 54.469 52.037 -0.007 0.000 0.639 132 A CB -0.829 18.168 19.000 -0.006 0.000 0.820 132 A HN 0.846 nan 8.150 nan 0.000 0.451 133 T N -0.172 114.378 114.554 -0.006 0.000 2.720 133 T HA -0.148 4.202 4.350 0.001 0.000 0.268 133 T C 1.747 176.443 174.700 -0.007 0.000 1.037 133 T CA 1.770 63.866 62.100 -0.007 0.000 1.144 133 T CB -0.272 68.593 68.868 -0.006 0.000 0.864 133 T HN 0.716 nan 8.240 nan 0.000 0.444 134 E N 0.407 120.602 120.200 -0.008 0.000 2.072 134 E HA 0.009 4.359 4.350 0.001 0.000 0.190 134 E C 2.186 178.780 176.600 -0.010 0.000 0.982 134 E CA 0.747 57.142 56.400 -0.009 0.000 0.803 134 E CB -0.204 29.491 29.700 -0.008 0.000 0.755 134 E HN 0.463 nan 8.360 nan 0.000 0.453 135 I N 1.430 121.994 120.570 -0.010 0.000 2.286 135 I HA -0.266 3.905 4.170 0.001 0.000 0.248 135 I C 2.651 178.761 176.117 -0.012 0.000 1.115 135 I CA 1.171 62.464 61.300 -0.012 0.000 1.392 135 I CB -0.164 37.829 38.000 -0.011 0.000 1.065 135 I HN 0.145 nan 8.210 nan 0.000 0.418 136 E N 1.308 121.501 120.200 -0.011 0.000 2.106 136 E HA -0.216 4.134 4.350 0.001 0.000 0.192 136 E C 2.311 178.904 176.600 -0.012 0.000 0.984 136 E CA 1.097 57.490 56.400 -0.011 0.000 0.806 136 E CB 0.194 29.889 29.700 -0.009 0.000 0.750 136 E HN 0.301 nan 8.360 nan 0.000 0.458 137 I N 1.492 122.055 120.570 -0.011 0.000 2.163 137 I HA -0.252 3.918 4.170 0.001 0.000 0.243 137 I C 2.598 178.706 176.117 -0.015 0.000 1.085 137 I CA 1.459 62.752 61.300 -0.012 0.000 1.347 137 I CB -1.633 36.361 38.000 -0.011 0.000 1.044 137 I HN 0.187 nan 8.210 nan 0.000 0.408 138 A N 0.859 123.669 122.820 -0.016 0.000 1.877 138 A HA -0.130 4.190 4.320 0.001 0.000 0.216 138 A C 2.599 180.170 177.584 -0.022 0.000 1.186 138 A CA 2.146 54.171 52.037 -0.019 0.000 0.620 138 A CB -0.876 18.112 19.000 -0.019 0.000 0.822 138 A HN 0.425 nan 8.150 nan 0.000 0.443 139 A N -0.078 122.730 122.820 -0.020 0.000 1.865 139 A HA -0.219 4.101 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 1.986 54.010 52.037 -0.022 0.000 0.623 139 A CB -0.525 18.464 19.000 -0.018 0.000 0.826 139 A HN 0.551 nan 8.150 nan 0.000 0.444 140 K N -0.957 119.432 120.400 -0.018 0.000 2.097 140 K HA -0.166 4.154 4.320 0.001 0.000 0.206 140 K C 2.388 178.975 176.600 -0.021 0.000 1.049 140 K CA 1.472 57.749 56.287 -0.018 0.000 0.933 140 K CB -0.178 32.314 32.500 -0.014 0.000 0.717 140 K HN 0.524 nan 8.250 nan 0.000 0.442 141 R N 1.331 121.818 120.500 -0.022 0.000 2.070 141 R HA -0.089 4.251 4.340 0.001 0.000 0.232 141 R C 2.285 178.565 176.300 -0.034 0.000 1.138 141 R CA 1.392 57.477 56.100 -0.026 0.000 0.936 141 R CB -0.338 29.948 30.300 -0.025 0.000 0.839 141 R HN 0.166 nan 8.270 nan 0.000 0.429 142 I N 0.810 121.358 120.570 -0.037 0.000 2.286 142 I HA -0.259 3.912 4.170 0.001 0.000 0.248 142 I C 1.878 177.967 176.117 -0.047 0.000 1.115 142 I CA 1.135 62.407 61.300 -0.046 0.000 1.392 142 I CB 0.084 38.056 38.000 -0.048 0.000 1.065 142 I HN 0.331 nan 8.210 nan 0.000 0.418 143 L N -0.055 121.146 121.223 -0.037 0.000 2.093 143 L HA -0.218 4.123 4.340 0.001 0.000 0.208 143 L C 2.429 179.280 176.870 -0.032 0.000 1.085 143 L CA 1.056 55.876 54.840 -0.033 0.000 0.755 143 L CB -0.422 41.622 42.059 -0.025 0.000 0.904 143 L HN 0.293 nan 8.230 nan 0.000 0.435 144 L N -0.559 120.646 121.223 -0.030 0.000 2.093 144 L HA -0.223 4.117 4.340 0.001 0.000 0.208 144 L C 2.468 179.315 176.870 -0.039 0.000 1.085 144 L CA 1.162 55.985 54.840 -0.028 0.000 0.755 144 L CB -0.244 41.801 42.059 -0.023 0.000 0.904 144 L HN 0.290 nan 8.230 nan 0.000 0.435 145 L N -0.934 120.259 121.223 -0.051 0.000 2.093 145 L HA -0.211 4.130 4.340 0.001 0.000 0.208 145 L C 2.796 179.613 176.870 -0.089 0.000 1.085 145 L CA 0.934 55.728 54.840 -0.076 0.000 0.755 145 L CB -0.581 41.427 42.059 -0.085 0.000 0.904 145 L HN 0.273 nan 8.230 nan 0.000 0.435 146 R N 0.526 120.983 120.500 -0.071 0.000 2.081 146 R HA -0.193 4.148 4.340 0.001 0.000 0.235 146 R C 1.684 177.956 176.300 -0.046 0.000 1.131 146 R CA 2.127 58.189 56.100 -0.064 0.000 0.960 146 R CB -0.180 30.090 30.300 -0.050 0.000 0.856 146 R HN 0.354 nan 8.270 nan 0.000 0.436 147 D N -0.125 120.254 120.400 -0.034 0.000 2.097 147 D HA -0.135 4.505 4.640 0.001 0.000 0.197 147 D C 1.808 178.099 176.300 -0.015 0.000 0.984 147 D CA 1.211 55.200 54.000 -0.017 0.000 0.826 147 D CB -0.032 40.761 40.800 -0.012 0.000 0.973 147 D HN 0.158 nan 8.370 nan 0.000 0.460 148 K N 0.265 120.647 120.400 -0.031 0.000 2.032 148 K HA -0.111 4.210 4.320 0.001 0.000 0.209 148 K C 2.015 178.595 176.600 -0.034 0.000 1.048 148 K CA 0.879 57.150 56.287 -0.027 0.000 0.927 148 K CB -0.110 32.364 32.500 -0.043 0.000 0.712 148 K HN 0.112 nan 8.250 nan 0.000 0.441 149 L N 0.835 121.998 121.223 -0.099 0.000 2.027 149 L HA -0.201 4.139 4.340 0.001 0.000 0.206 149 L C 2.166 179.076 176.870 0.067 0.000 1.074 149 L CA 1.080 55.837 54.840 -0.138 0.000 0.745 149 L CB -0.646 41.227 42.059 -0.311 0.000 0.898 149 L HN 0.245 nan 8.230 nan 0.000 0.433 150 N N 0.415 119.134 118.700 0.033 0.000 2.149 150 N HA -0.180 4.560 4.740 0.001 0.000 0.188 150 N C 1.757 177.308 175.510 0.068 0.000 1.019 150 N CA 1.259 54.346 53.050 0.063 0.000 0.857 150 N CB -0.149 38.359 38.487 0.034 0.000 0.997 150 N HN 0.332 nan 8.380 nan 0.000 0.426 151 K N 0.261 120.692 120.400 0.052 0.000 2.057 151 K HA -0.017 4.303 4.320 0.001 0.000 0.207 151 K C 1.979 178.617 176.600 0.064 0.000 1.049 151 K CA 0.801 57.116 56.287 0.047 0.000 0.931 151 K CB -0.116 32.406 32.500 0.037 0.000 0.714 151 K HN -0.037 nan 8.250 nan 0.000 0.440 152 V N 1.979 121.953 119.914 0.101 0.000 2.343 152 V HA -0.234 3.886 4.120 0.001 0.000 0.247 152 V C 2.262 178.387 176.094 0.051 0.000 1.051 152 V CA 1.473 63.831 62.300 0.096 0.000 1.036 152 V CB -0.392 31.516 31.823 0.141 0.000 0.654 152 V HN 0.312 nan 8.190 nan 0.000 0.451 153 L N -0.060 121.234 121.223 0.118 0.000 2.012 153 L HA -0.241 4.100 4.340 0.001 0.000 0.210 153 L C 2.751 179.632 176.870 0.018 0.000 1.073 153 L CA 1.857 56.736 54.840 0.064 0.000 0.748 153 L CB -0.763 41.386 42.059 0.150 0.000 0.891 153 L HN 0.408 nan 8.230 nan 0.000 0.431 154 A N 0.013 122.848 122.820 0.025 0.000 1.883 154 A HA -0.257 4.064 4.320 0.001 0.000 0.217 154 A C 2.060 179.629 177.584 -0.025 0.000 1.186 154 A CA 1.974 54.004 52.037 -0.010 0.000 0.624 154 A CB -0.519 18.482 19.000 0.001 0.000 0.822 154 A HN 0.534 nan 8.150 nan 0.000 0.444 155 E N -0.680 119.516 120.200 -0.006 0.000 2.051 155 E HA -0.183 4.167 4.350 0.001 0.000 0.192 155 E C 2.234 178.820 176.600 -0.024 0.000 0.991 155 E CA 1.022 57.418 56.400 -0.008 0.000 0.799 155 E CB -0.220 29.489 29.700 0.016 0.000 0.748 155 E HN 0.355 nan 8.360 nan 0.000 0.449 156 R N 0.382 120.863 120.500 -0.033 0.000 2.115 156 R HA -0.062 4.278 4.340 0.001 0.000 0.230 156 R C 2.490 178.754 176.300 -0.060 0.000 1.111 156 R CA 1.753 57.822 56.100 -0.051 0.000 0.976 156 R CB -0.822 29.425 30.300 -0.089 0.000 0.870 156 R HN 0.401 nan 8.270 nan 0.000 0.445 157 T N -4.278 110.234 114.554 -0.070 0.000 3.033 157 T HA 0.213 4.563 4.350 0.001 0.000 0.248 157 T C 1.529 176.153 174.700 -0.126 0.000 1.040 157 T CA 0.978 63.016 62.100 -0.104 0.000 1.133 157 T CB 0.440 69.212 68.868 -0.160 0.000 0.895 157 T HN 0.336 nan 8.240 nan 0.000 0.465 158 G N 0.827 109.561 108.800 -0.109 0.000 2.195 158 G HA2 -0.181 3.779 3.960 0.001 0.000 0.224 158 G HA3 -0.181 3.779 3.960 0.001 0.000 0.224 158 G C 0.025 174.851 174.900 -0.123 0.000 0.990 158 G CA -0.183 44.858 45.100 -0.098 0.000 0.639 158 G HN 0.627 nan 8.290 nan 0.000 0.514 159 Q N 1.499 121.189 119.800 -0.183 0.000 2.373 159 Q HA 0.362 4.703 4.340 0.001 0.000 0.255 159 Q C -2.129 173.810 176.000 -0.102 0.000 0.980 159 Q CA -1.128 54.556 55.803 -0.199 0.000 0.882 159 Q CB 1.125 29.657 28.738 -0.343 0.000 1.249 159 Q HN 0.391 nan 8.270 nan 0.000 0.438 160 P HA -0.002 nan 4.420 nan 0.000 0.274 160 P C 0.716 178.006 177.300 -0.017 0.000 1.231 160 P CA -0.377 62.703 63.100 -0.035 0.000 0.790 160 P CB 0.842 32.527 31.700 -0.025 0.000 0.951 161 L N 2.571 123.792 121.223 -0.005 0.000 2.021 161 L HA -0.231 4.109 4.340 0.001 0.000 0.215 161 L C 2.333 179.213 176.870 0.017 0.000 1.074 161 L CA 2.151 56.997 54.840 0.009 0.000 0.760 161 L CB -1.419 40.646 42.059 0.010 0.000 0.889 161 L HN 0.372 nan 8.230 nan 0.000 0.433 162 E N -1.164 119.043 120.200 0.012 0.000 2.130 162 E HA -0.196 4.154 4.350 0.001 0.000 0.196 162 E C 2.118 178.735 176.600 0.028 0.000 0.998 162 E CA 1.559 57.969 56.400 0.017 0.000 0.806 162 E CB -0.192 29.515 29.700 0.012 0.000 0.738 162 E HN 0.421 nan 8.360 nan 0.000 0.459 163 V N 0.500 120.431 119.914 0.028 0.000 2.379 163 V HA -0.218 3.902 4.120 0.001 0.000 0.245 163 V C 2.113 178.266 176.094 0.099 0.000 1.044 163 V CA 1.160 63.492 62.300 0.055 0.000 1.036 163 V CB -0.343 31.496 31.823 0.027 0.000 0.664 163 V HN 0.318 nan 8.190 nan 0.000 0.453 164 I N 0.343 120.964 120.570 0.084 0.000 2.179 164 I HA -0.211 3.959 4.170 0.001 0.000 0.242 164 I C 2.542 178.712 176.117 0.089 0.000 1.088 164 I CA 1.625 62.998 61.300 0.121 0.000 1.357 164 I CB -1.321 36.733 38.000 0.090 0.000 1.051 164 I HN 0.478 nan 8.210 nan 0.000 0.409 165 E N 0.282 120.516 120.200 0.056 0.000 2.085 165 E HA -0.263 4.088 4.350 0.001 0.000 0.194 165 E C 2.351 178.973 176.600 0.036 0.000 0.994 165 E CA 1.188 57.611 56.400 0.037 0.000 0.801 165 E CB -0.236 29.479 29.700 0.024 0.000 0.743 165 E HN 0.410 nan 8.360 nan 0.000 0.453 166 R N 0.850 121.376 120.500 0.043 0.000 2.062 166 R HA -0.138 4.202 4.340 0.001 0.000 0.229 166 R C 1.426 177.751 176.300 0.041 0.000 1.128 166 R CA 1.695 57.818 56.100 0.038 0.000 0.960 166 R CB 0.043 30.369 30.300 0.042 0.000 0.855 166 R HN 0.048 nan 8.270 nan 0.000 0.432 167 D N -0.600 119.839 120.400 0.065 0.000 2.310 167 D HA -0.089 4.552 4.640 0.001 0.000 0.212 167 D C 1.338 177.643 176.300 0.008 0.000 0.965 167 D CA 1.501 55.526 54.000 0.042 0.000 0.879 167 D CB 0.123 40.978 40.800 0.091 0.000 0.921 167 D HN 0.428 nan 8.370 nan 0.000 0.510 168 T N -3.101 111.471 114.554 0.030 0.000 3.105 168 T HA 0.055 4.405 4.350 0.001 0.000 0.253 168 T C 1.278 175.988 174.700 0.017 0.000 1.047 168 T CA -0.168 61.948 62.100 0.026 0.000 0.944 168 T CB 0.383 69.280 68.868 0.048 0.000 1.016 168 T HN -0.171 nan 8.240 nan 0.000 0.544 169 D N 1.943 122.349 120.400 0.010 0.000 2.149 169 D HA -0.083 4.557 4.640 0.001 0.000 0.198 169 D C 0.924 177.219 176.300 -0.007 0.000 0.990 169 D CA 1.054 55.053 54.000 -0.001 0.000 0.839 169 D CB 0.297 41.099 40.800 0.003 0.000 0.948 169 D HN 0.469 nan 8.370 nan 0.000 0.460 170 R N -0.172 120.329 120.500 0.002 0.000 2.867 170 R HA 0.293 4.634 4.340 0.001 0.000 0.268 170 R C -1.102 175.203 176.300 0.009 0.000 1.014 170 R CA -0.933 55.172 56.100 0.008 0.000 0.946 170 R CB 0.708 31.017 30.300 0.016 0.000 1.208 170 R HN -0.075 nan 8.270 nan 0.000 0.477 171 D N 1.788 122.200 120.400 0.020 0.000 2.570 171 D HA -0.069 4.571 4.640 0.001 0.000 0.243 171 D C -0.275 175.928 176.300 -0.162 0.000 1.171 171 D CA 0.985 54.931 54.000 -0.089 0.000 0.879 171 D CB 0.131 40.900 40.800 -0.053 0.000 1.143 171 D HN 0.371 nan 8.370 nan 0.000 0.511 172 N N 3.116 121.644 118.700 -0.287 0.000 2.626 172 N HA 0.163 4.903 4.740 0.001 0.000 0.242 172 N C -0.967 174.363 175.510 -0.302 0.000 1.005 172 N CA -0.594 52.331 53.050 -0.208 0.000 0.905 172 N CB 0.325 38.709 38.487 -0.172 0.000 1.128 172 N HN 0.062 nan 8.380 nan 0.000 0.512 173 F N 2.340 122.251 119.950 -0.066 0.000 2.427 173 F HA 0.338 4.865 4.527 -0.000 0.000 0.352 173 F C 0.647 176.402 175.800 -0.075 0.000 1.100 173 F CA -0.109 57.852 58.000 -0.065 0.000 1.191 173 F CB 1.000 39.974 39.000 -0.043 0.000 1.128 173 F HN 0.136 nan 8.300 nan 0.000 0.533 174 K N 1.696 122.148 120.400 0.088 0.000 2.371 174 K HA 0.468 4.788 4.320 0.001 0.000 0.251 174 K C -0.507 176.120 176.600 0.044 0.000 0.934 174 K CA -0.926 55.375 56.287 0.023 0.000 0.798 174 K CB 2.120 34.583 32.500 -0.063 0.000 1.204 174 K HN 0.674 nan 8.250 nan 0.000 0.427 175 S N 0.574 116.293 115.700 0.032 0.000 2.634 175 S HA 0.272 4.743 4.470 0.001 0.000 0.261 175 S C 1.258 175.874 174.600 0.027 0.000 1.271 175 S CA -0.154 58.063 58.200 0.030 0.000 0.985 175 S CB 1.361 64.574 63.200 0.022 0.000 0.968 175 S HN 0.698 nan 8.310 nan 0.000 0.568 176 A N 0.650 123.486 122.820 0.027 0.000 1.933 176 A HA -0.059 4.262 4.320 0.001 0.000 0.218 176 A C 1.971 179.574 177.584 0.031 0.000 1.175 176 A CA 1.759 53.813 52.037 0.030 0.000 0.628 176 A CB -1.189 17.829 19.000 0.029 0.000 0.814 176 A HN 0.877 nan 8.150 nan 0.000 0.444 177 E N 0.405 120.622 120.200 0.028 0.000 2.077 177 E HA -0.158 4.192 4.350 0.001 0.000 0.193 177 E C 1.875 178.496 176.600 0.036 0.000 0.989 177 E CA 1.599 58.017 56.400 0.029 0.000 0.800 177 E CB -0.322 29.392 29.700 0.024 0.000 0.746 177 E HN 0.776 nan 8.360 nan 0.000 0.452 178 E N 0.290 120.509 120.200 0.033 0.000 2.150 178 E HA -0.075 4.275 4.350 0.001 0.000 0.193 178 E C 1.994 178.628 176.600 0.056 0.000 0.985 178 E CA 0.806 57.228 56.400 0.037 0.000 0.814 178 E CB -0.114 29.592 29.700 0.011 0.000 0.752 178 E HN 0.273 nan 8.360 nan 0.000 0.466 179 A N 1.236 124.083 122.820 0.044 0.000 1.930 179 A HA -0.139 4.181 4.320 0.001 0.000 0.217 179 A C 2.144 179.781 177.584 0.088 0.000 1.175 179 A CA 0.819 52.894 52.037 0.063 0.000 0.627 179 A CB -0.411 18.612 19.000 0.038 0.000 0.815 179 A HN 0.209 nan 8.150 nan 0.000 0.443 180 L N 0.309 121.568 121.223 0.059 0.000 2.017 180 L HA -0.146 4.195 4.340 0.001 0.000 0.208 180 L C 2.247 179.150 176.870 0.055 0.000 1.073 180 L CA 2.364 57.230 54.840 0.043 0.000 0.745 180 L CB -0.641 41.436 42.059 0.029 0.000 0.894 180 L HN 0.436 nan 8.230 nan 0.000 0.432 181 E N -1.239 119.005 120.200 0.073 0.000 2.153 181 E HA -0.282 4.068 4.350 0.001 0.000 0.194 181 E C 2.133 178.802 176.600 0.114 0.000 0.988 181 E CA 1.440 57.887 56.400 0.078 0.000 0.811 181 E CB -0.617 29.133 29.700 0.083 0.000 0.746 181 E HN 0.597 nan 8.360 nan 0.000 0.466 182 Y N 0.664 120.962 120.300 -0.005 0.000 2.395 182 Y HA 0.054 4.605 4.550 0.001 0.000 0.293 182 Y C 1.592 177.484 175.900 -0.013 0.000 1.123 182 Y CA 1.396 59.492 58.100 -0.006 0.000 1.227 182 Y CB 0.295 38.753 38.460 -0.004 0.000 1.012 182 Y HN 0.202 nan 8.280 nan 0.000 0.552 183 G N -0.793 108.040 108.800 0.054 0.000 2.148 183 G HA2 -0.244 3.716 3.960 0.001 0.000 0.203 183 G HA3 -0.244 3.716 3.960 0.001 0.000 0.203 183 G C 0.879 175.784 174.900 0.009 0.000 0.993 183 G CA 0.334 45.421 45.100 -0.021 0.000 0.661 183 G HN 0.385 nan 8.290 nan 0.000 0.518 184 L N 0.086 121.357 121.223 0.080 0.000 2.131 184 L HA 0.371 4.711 4.340 0.001 0.000 0.206 184 L C 1.758 178.631 176.870 0.005 0.000 1.087 184 L CA 1.452 56.328 54.840 0.060 0.000 0.767 184 L CB -0.166 41.954 42.059 0.101 0.000 0.917 184 L HN 0.623 nan 8.230 nan 0.000 0.441 185 I N -5.677 114.893 120.570 -0.001 0.000 3.108 185 I HA 0.363 4.533 4.170 0.001 0.000 0.312 185 I C -0.314 175.762 176.117 -0.068 0.000 1.095 185 I CA -0.786 60.488 61.300 -0.044 0.000 1.000 185 I CB 1.879 39.867 38.000 -0.020 0.000 1.229 185 I HN -0.200 nan 8.210 nan 0.000 0.454 186 D N 0.748 121.065 120.400 -0.139 0.000 2.422 186 D HA 0.155 4.795 4.640 0.001 0.000 0.218 186 D C 0.044 176.279 176.300 -0.108 0.000 1.047 186 D CA 0.740 54.658 54.000 -0.136 0.000 0.885 186 D CB 1.096 41.777 40.800 -0.198 0.000 1.035 186 D HN 0.484 nan 8.370 nan 0.000 0.502 187 K N 0.578 120.908 120.400 -0.116 0.000 2.546 187 K HA 0.413 4.733 4.320 0.001 0.000 0.264 187 K C -1.752 174.911 176.600 0.105 0.000 0.937 187 K CA -0.548 55.745 56.287 0.010 0.000 0.833 187 K CB 2.232 34.769 32.500 0.063 0.000 1.378 187 K HN -0.216 nan 8.250 nan 0.000 0.432 188 I N 4.991 125.621 120.570 0.101 0.000 2.321 188 I HA 0.243 4.413 4.170 0.001 0.000 0.291 188 I C -0.120 176.056 176.117 0.099 0.000 0.998 188 I CA -0.909 60.449 61.300 0.096 0.000 1.227 188 I CB 1.156 39.188 38.000 0.054 0.000 1.368 188 I HN 0.419 nan 8.210 nan 0.000 0.466 189 L N 6.561 127.839 121.223 0.091 0.000 2.410 189 L HA 0.200 4.540 4.340 0.001 0.000 0.273 189 L C 1.173 178.047 176.870 0.008 0.000 1.152 189 L CA 0.148 55.005 54.840 0.028 0.000 0.855 189 L CB 0.785 42.818 42.059 -0.042 0.000 1.129 189 L HN 0.778 nan 8.230 nan 0.000 0.463 190 T N -1.567 112.989 114.554 0.003 0.000 3.447 190 T HA 0.451 4.801 4.350 0.001 0.000 0.218 190 T C 0.447 175.141 174.700 -0.010 0.000 0.972 190 T CA 0.455 62.555 62.100 -0.001 0.000 1.264 190 T CB 0.228 69.101 68.868 0.008 0.000 1.284 190 T HN 0.741 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