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 2vhm_1_K DATA FIRST_RESID 2 DATA SEQUENCE IQEQTMLNVA DNSGARRVMC IKVLGGSHRR YAGVGDIIKI TIKEAIPRGK DATA SEQUENCE VKKGDVLKAV VVRTKKGVRR PDGSVIRFDG NACVLLNNNS EQPIGTRIFG DATA SEQUENCE PVTRELRSEK FMKIISLAPE VL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.126 176.117 0.014 0.000 1.063 2 I CA 0.000 61.355 61.300 0.092 0.000 1.566 2 I CB 0.000 38.055 38.000 0.092 0.000 1.214 3 Q N 2.919 122.734 119.800 0.024 0.000 3.185 3 Q HA -0.121 4.219 4.340 -0.000 0.000 0.034 3 Q C -0.553 175.427 176.000 -0.033 0.000 1.683 3 Q CA 1.073 56.840 55.803 -0.059 0.000 0.263 3 Q CB 0.249 28.834 28.738 -0.254 0.000 0.583 3 Q HN 0.771 nan 8.270 nan 0.000 0.322 4 E N 3.318 123.510 120.200 -0.013 0.000 2.570 4 E HA -0.216 4.134 4.350 -0.000 0.000 0.274 4 E C 0.342 176.926 176.600 -0.026 0.000 1.073 4 E CA 1.062 57.454 56.400 -0.012 0.000 1.005 4 E CB 0.226 29.921 29.700 -0.008 0.000 1.008 4 E HN 0.615 nan 8.360 nan 0.000 0.460 5 Q N -0.875 118.914 119.800 -0.018 0.000 0.833 5 Q HA -0.242 4.098 4.340 -0.000 0.000 0.346 5 Q C -0.481 175.506 176.000 -0.022 0.000 1.057 5 Q CA 1.444 57.235 55.803 -0.020 0.000 0.455 5 Q CB -1.682 27.041 28.738 -0.026 0.000 5.217 5 Q HN 0.890 nan 8.270 nan 0.000 0.410 6 T N -0.335 114.205 114.554 -0.024 0.000 1.058 6 T HA -0.088 4.262 4.350 -0.000 0.000 0.720 6 T C -0.124 174.569 174.700 -0.012 0.000 0.979 6 T CA 0.509 62.596 62.100 -0.022 0.000 3.809 6 T CB -0.616 68.236 68.868 -0.027 0.000 2.164 6 T HN 0.411 nan 8.240 nan 0.000 0.397 7 M N 4.107 123.701 119.600 -0.010 0.000 2.264 7 M HA 0.285 4.765 4.480 -0.000 0.000 0.340 7 M C 0.398 176.695 176.300 -0.005 0.000 1.420 7 M CA 0.080 55.376 55.300 -0.006 0.000 1.254 7 M CB -0.315 32.282 32.600 -0.005 0.000 1.575 7 M HN 0.483 nan 8.290 nan 0.000 0.452 8 L N 3.587 124.806 121.223 -0.006 0.000 2.326 8 L HA 0.277 4.617 4.340 -0.000 0.000 0.278 8 L C 0.339 177.201 176.870 -0.012 0.000 1.092 8 L CA -0.572 54.263 54.840 -0.008 0.000 0.810 8 L CB 0.433 42.486 42.059 -0.010 0.000 1.153 8 L HN 0.527 nan 8.230 nan 0.000 0.439 9 N N 0.657 119.348 118.700 -0.015 0.000 2.530 9 N HA 0.323 5.063 4.740 -0.000 0.000 0.277 9 N C -0.666 174.823 175.510 -0.036 0.000 1.168 9 N CA -0.566 52.475 53.050 -0.016 0.000 0.979 9 N CB 1.327 39.809 38.487 -0.008 0.000 1.141 9 N HN 0.387 nan 8.380 nan 0.000 0.459 10 V N -0.862 119.031 119.914 -0.036 0.000 2.508 10 V HA 0.504 4.624 4.120 -0.000 0.000 0.281 10 V C 0.934 176.952 176.094 -0.127 0.000 1.041 10 V CA -0.505 61.749 62.300 -0.077 0.000 1.016 10 V CB 0.507 32.289 31.823 -0.067 0.000 0.984 10 V HN 0.747 nan 8.190 nan 0.000 0.478 11 A N 2.917 125.624 122.820 -0.189 0.000 2.267 11 A HA 0.237 4.557 4.320 -0.000 0.000 0.213 11 A C 0.871 178.137 177.584 -0.530 0.000 1.192 11 A CA 0.524 52.398 52.037 -0.271 0.000 0.851 11 A CB -0.466 18.411 19.000 -0.205 0.000 0.881 11 A HN 1.021 nan 8.150 nan 0.000 0.494 12 D N -0.134 119.982 120.400 -0.474 0.000 2.560 12 D HA 0.335 4.975 4.640 -0.000 0.000 0.277 12 D C -0.215 175.709 176.300 -0.627 0.000 1.194 12 D CA -0.446 53.220 54.000 -0.557 0.000 1.092 12 D CB -0.177 40.459 40.800 -0.273 0.000 1.169 12 D HN 0.227 nan 8.370 nan 0.000 0.607 13 N N -1.877 116.633 118.700 -0.317 0.000 2.619 13 N HA 0.470 5.210 4.740 -0.000 0.000 0.294 13 N C -0.958 174.538 175.510 -0.023 0.000 1.279 13 N CA -0.720 52.292 53.050 -0.063 0.000 0.867 13 N CB 1.023 39.582 38.487 0.120 0.000 1.329 13 N HN 0.558 nan 8.380 nan 0.000 0.557 14 S N -2.289 113.428 115.700 0.029 0.000 3.152 14 S HA 0.114 4.584 4.470 -0.000 0.000 0.857 14 S C 0.832 175.434 174.600 0.004 0.000 1.044 14 S CA 1.141 59.351 58.200 0.017 0.000 1.231 14 S CB -1.433 61.770 63.200 0.006 0.000 0.871 14 S HN 2.279 nan 8.310 nan 0.000 0.252 15 G N 2.209 111.015 108.800 0.010 0.000 2.203 15 G HA2 0.024 3.984 3.960 -0.000 0.000 0.263 15 G HA3 0.024 3.984 3.960 -0.000 0.000 0.263 15 G C 0.858 175.762 174.900 0.006 0.000 1.012 15 G CA 1.069 46.172 45.100 0.005 0.000 0.749 15 G HN 2.141 nan 8.290 nan 0.000 0.512 16 A N -0.427 122.406 122.820 0.021 0.000 2.250 16 A HA 0.596 4.916 4.320 -0.000 0.000 0.284 16 A C 1.420 179.019 177.584 0.025 0.000 1.269 16 A CA 1.402 53.459 52.037 0.032 0.000 0.834 16 A CB 0.010 19.058 19.000 0.080 0.000 1.146 16 A HN 1.457 nan 8.150 nan 0.000 0.509 17 R N -1.968 118.553 120.500 0.035 0.000 3.372 17 R HA -0.164 4.176 4.340 -0.000 0.000 0.643 17 R C 0.074 176.380 176.300 0.010 0.000 0.324 17 R CA 1.256 57.370 56.100 0.023 0.000 1.971 17 R CB -0.403 29.909 30.300 0.020 0.000 0.913 17 R HN 1.050 nan 8.270 nan 0.000 0.626 18 R N 0.093 120.597 120.500 0.007 0.000 2.802 18 R HA 0.188 4.528 4.340 -0.000 0.000 0.264 18 R C 0.677 176.975 176.300 -0.002 0.000 0.996 18 R CA 0.316 56.417 56.100 0.001 0.000 1.123 18 R CB -0.001 30.300 30.300 0.001 0.000 0.996 18 R HN 0.474 nan 8.270 nan 0.000 0.444 19 V N -1.390 118.521 119.914 -0.005 0.000 3.084 19 V HA 0.759 4.879 4.120 -0.000 0.000 0.311 19 V C -0.435 175.655 176.094 -0.006 0.000 1.311 19 V CA -1.375 60.922 62.300 -0.006 0.000 1.062 19 V CB 1.843 33.662 31.823 -0.008 0.000 1.113 19 V HN 1.006 nan 8.190 nan 0.000 0.468 20 M N 0.547 120.144 119.600 -0.005 0.000 2.470 20 M HA 0.758 5.238 4.480 -0.000 0.000 0.285 20 M C -0.480 175.818 176.300 -0.004 0.000 1.213 20 M CA -0.280 55.017 55.300 -0.005 0.000 0.901 20 M CB 1.488 34.084 32.600 -0.006 0.000 1.718 20 M HN 1.067 nan 8.290 nan 0.000 0.469 21 C N 3.267 122.565 119.300 -0.003 0.000 2.775 21 C HA 0.453 4.913 4.460 -0.000 0.000 0.391 21 C C 1.413 176.403 174.990 -0.000 0.000 1.295 21 C CA 0.535 59.554 59.018 0.001 0.000 2.119 21 C CB -0.133 27.609 27.740 0.003 0.000 2.705 21 C HN 1.067 nan 8.230 nan 0.000 0.710 22 I N -0.431 120.141 120.570 0.003 0.000 4.922 22 I HA 0.515 4.685 4.170 -0.000 0.000 0.331 22 I C -0.365 175.753 176.117 0.002 0.000 1.260 22 I CA -0.097 61.204 61.300 0.001 0.000 1.366 22 I CB -0.060 37.941 38.000 0.001 0.000 1.386 22 I HN 0.590 nan 8.210 nan 0.000 0.483 23 K N 1.037 121.442 120.400 0.008 0.000 2.610 23 K HA 0.458 4.778 4.320 -0.000 0.000 0.267 23 K C -1.630 174.983 176.600 0.021 0.000 0.943 23 K CA -0.396 55.897 56.287 0.010 0.000 0.862 23 K CB 2.142 34.644 32.500 0.004 0.000 1.376 23 K HN -0.036 nan 8.250 nan 0.000 0.412 24 V N 4.698 124.631 119.914 0.031 0.000 2.353 24 V HA 0.397 4.517 4.120 -0.000 0.000 0.264 24 V C 0.029 176.147 176.094 0.039 0.000 1.049 24 V CA -0.745 61.582 62.300 0.045 0.000 0.896 24 V CB 0.443 32.309 31.823 0.072 0.000 1.025 24 V HN 0.575 nan 8.190 nan 0.000 0.475 25 L N 4.781 126.026 121.223 0.037 0.000 2.360 25 L HA 0.677 5.017 4.340 -0.000 0.000 0.276 25 L C 0.983 177.874 176.870 0.035 0.000 1.121 25 L CA 0.724 55.582 54.840 0.031 0.000 0.845 25 L CB 0.959 43.036 42.059 0.030 0.000 1.143 25 L HN 0.970 nan 8.230 nan 0.000 0.452 26 G N 1.843 110.660 108.800 0.029 0.000 2.467 26 G HA2 0.385 4.345 3.960 -0.000 0.000 0.226 26 G HA3 0.385 4.345 3.960 -0.000 0.000 0.226 26 G C -0.059 174.858 174.900 0.027 0.000 1.162 26 G CA -0.430 44.686 45.100 0.027 0.000 0.838 26 G HN 1.100 nan 8.290 nan 0.000 0.498 27 G N -0.150 108.666 108.800 0.027 0.000 3.313 27 G HA2 0.421 4.381 3.960 -0.000 0.000 0.659 27 G HA3 0.421 4.381 3.960 -0.000 0.000 0.659 27 G C 0.175 175.102 174.900 0.046 0.000 1.286 27 G CA 0.040 45.159 45.100 0.031 0.000 1.077 27 G HN 1.668 nan 8.290 nan 0.000 0.551 28 S N 3.239 118.967 115.700 0.046 0.000 3.332 28 S HA 0.067 4.537 4.470 -0.000 0.000 0.395 28 S C 1.222 175.908 174.600 0.144 0.000 1.180 28 S CA 1.249 59.486 58.200 0.063 0.000 0.985 28 S CB -0.021 63.221 63.200 0.070 0.000 0.694 28 S HN 1.470 nan 8.310 nan 0.000 0.502 29 H N -0.634 118.446 119.070 0.017 0.000 3.080 29 H HA -0.146 4.410 4.556 -0.000 0.000 0.254 29 H C 0.890 176.235 175.328 0.028 0.000 1.179 29 H CA 1.226 57.288 56.048 0.022 0.000 1.144 29 H CB -0.622 29.151 29.762 0.017 0.000 1.261 29 H HN 0.727 nan 8.280 nan 0.000 0.333 30 R N 0.691 121.264 120.500 0.122 0.000 2.817 30 R HA -0.008 4.332 4.340 -0.000 0.000 0.264 30 R C 1.134 177.510 176.300 0.127 0.000 1.009 30 R CA 0.258 56.416 56.100 0.096 0.000 1.133 30 R CB 0.602 30.941 30.300 0.065 0.000 1.013 30 R HN 0.113 nan 8.270 nan 0.000 0.453 31 R N 1.587 122.154 120.500 0.112 0.000 1.741 31 R HA 0.157 4.497 4.340 -0.000 0.000 0.135 31 R C -0.196 176.351 176.300 0.412 0.000 2.034 31 R CA 0.611 56.857 56.100 0.243 0.000 1.732 31 R CB -0.755 29.532 30.300 -0.022 0.000 1.201 31 R HN 0.504 nan 8.270 nan 0.000 0.485 32 Y N -0.289 120.027 120.300 0.027 0.000 2.420 32 Y HA 0.725 5.275 4.550 -0.000 0.000 0.334 32 Y C 0.202 176.115 175.900 0.022 0.000 1.094 32 Y CA -2.659 55.454 58.100 0.022 0.000 1.126 32 Y CB 0.343 38.814 38.460 0.019 0.000 1.217 32 Y HN 0.309 nan 8.280 nan 0.000 0.462 33 A N 0.807 123.735 122.820 0.181 0.000 2.303 33 A HA 0.857 5.177 4.320 -0.000 0.000 0.317 33 A C 0.235 177.876 177.584 0.095 0.000 1.149 33 A CA -0.078 52.022 52.037 0.105 0.000 0.822 33 A CB 0.486 19.534 19.000 0.080 0.000 1.131 33 A HN 1.010 nan 8.150 nan 0.000 0.493 34 G N -0.685 108.155 108.800 0.067 0.000 2.571 34 G HA2 0.557 4.517 3.960 -0.000 0.000 0.304 34 G HA3 0.557 4.517 3.960 -0.000 0.000 0.304 34 G C 0.051 174.977 174.900 0.043 0.000 1.314 34 G CA -0.050 45.085 45.100 0.058 0.000 0.975 34 G HN 1.775 nan 8.290 nan 0.000 0.485 35 V N -0.599 119.341 119.914 0.043 0.000 5.199 35 V HA 0.089 4.209 4.120 -0.000 0.000 0.173 35 V C 1.419 177.519 176.094 0.010 0.000 0.728 35 V CA 1.225 63.546 62.300 0.035 0.000 0.629 35 V CB -1.755 30.101 31.823 0.055 0.000 0.333 35 V HN 2.284 nan 8.190 nan 0.000 0.429 36 G N -1.090 107.706 108.800 -0.007 0.000 2.598 36 G HA2 0.021 3.981 3.960 -0.000 0.000 0.221 36 G HA3 0.021 3.981 3.960 -0.000 0.000 0.221 36 G C -0.483 174.462 174.900 0.074 0.000 1.019 36 G CA -0.072 45.022 45.100 -0.010 0.000 0.912 36 G HN 0.558 nan 8.290 nan 0.000 0.574 37 D N 0.474 120.911 120.400 0.062 0.000 2.414 37 D HA 0.541 5.181 4.640 -0.000 0.000 0.241 37 D C 0.639 177.004 176.300 0.107 0.000 1.008 37 D CA -0.478 53.582 54.000 0.101 0.000 1.001 37 D CB 1.783 42.627 40.800 0.073 0.000 1.277 37 D HN 0.184 nan 8.370 nan 0.000 0.538 38 I N 0.559 121.201 120.570 0.118 0.000 2.325 38 I HA 0.340 4.510 4.170 -0.000 0.000 0.291 38 I C 0.060 176.216 176.117 0.065 0.000 1.019 38 I CA -0.371 60.991 61.300 0.103 0.000 1.302 38 I CB 0.523 38.584 38.000 0.102 0.000 1.401 38 I HN 0.120 nan 8.210 nan 0.000 0.485 39 I N 5.351 125.951 120.570 0.050 0.000 3.204 39 I HA 0.502 4.672 4.170 -0.000 0.000 0.313 39 I C -0.047 176.088 176.117 0.030 0.000 1.082 39 I CA -1.344 59.978 61.300 0.037 0.000 1.033 39 I CB 1.653 39.669 38.000 0.027 0.000 1.304 39 I HN 0.612 nan 8.210 nan 0.000 0.536 40 K N 2.124 122.538 120.400 0.022 0.000 2.259 40 K HA 0.660 4.980 4.320 -0.000 0.000 0.252 40 K C -1.537 175.068 176.600 0.010 0.000 0.936 40 K CA -0.341 55.955 56.287 0.015 0.000 0.810 40 K CB 1.366 33.874 32.500 0.013 0.000 1.143 40 K HN 0.396 nan 8.250 nan 0.000 0.427 41 I N 1.581 122.155 120.570 0.007 0.000 2.686 41 I HA 0.403 4.573 4.170 -0.000 0.000 0.295 41 I C -1.331 174.786 176.117 0.001 0.000 1.114 41 I CA -0.015 61.287 61.300 0.003 0.000 1.038 41 I CB 2.582 40.582 38.000 0.001 0.000 1.238 41 I HN 0.607 nan 8.210 nan 0.000 0.420 42 T N 7.871 122.424 114.554 -0.000 0.000 2.788 42 T HA 0.456 4.805 4.350 -0.000 0.000 0.296 42 T C -0.291 174.408 174.700 -0.002 0.000 1.009 42 T CA -0.270 61.829 62.100 -0.001 0.000 0.949 42 T CB 0.154 69.021 68.868 -0.001 0.000 0.946 42 T HN 0.265 nan 8.240 nan 0.000 0.453 43 I N 4.386 124.955 120.570 -0.001 0.000 2.680 43 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 43 I C 1.080 177.197 176.117 -0.001 0.000 1.144 43 I CA 0.475 61.774 61.300 -0.002 0.000 1.370 43 I CB 0.055 38.055 38.000 -0.001 0.000 1.420 43 I HN 0.487 nan 8.210 nan 0.000 0.540 44 K N 4.761 125.160 120.400 -0.001 0.000 3.045 44 K HA 0.194 4.514 4.320 -0.000 0.000 0.211 44 K C 0.407 177.007 176.600 0.000 0.000 1.141 44 K CA 0.139 56.425 56.287 -0.001 0.000 1.036 44 K CB 0.532 33.031 32.500 -0.002 0.000 0.851 44 K HN 0.623 nan 8.250 nan 0.000 0.462 45 E N -0.204 119.997 120.200 0.002 0.000 3.182 45 E HA 0.279 4.629 4.350 -0.000 0.000 0.283 45 E C -1.422 175.181 176.600 0.005 0.000 1.167 45 E CA 0.893 57.295 56.400 0.004 0.000 2.016 45 E CB 0.417 30.120 29.700 0.005 0.000 2.094 45 E HN 0.180 nan 8.360 nan 0.000 1.000 46 A N 0.663 123.487 122.820 0.006 0.000 2.435 46 A HA -0.047 4.273 4.320 -0.000 0.000 0.686 46 A C 0.184 177.775 177.584 0.011 0.000 0.139 46 A CA 0.836 52.878 52.037 0.008 0.000 0.032 46 A CB -2.026 16.977 19.000 0.006 0.000 3.974 46 A HN 0.611 nan 8.150 nan 0.000 0.548 47 I N 0.165 120.743 120.570 0.014 0.000 2.924 47 I HA 0.631 4.801 4.170 -0.000 0.000 0.316 47 I C -0.907 175.218 176.117 0.013 0.000 1.014 47 I CA -2.441 58.869 61.300 0.016 0.000 1.106 47 I CB 0.158 38.173 38.000 0.025 0.000 1.311 47 I HN 0.456 nan 8.210 nan 0.000 0.502 48 P HA -0.220 nan 4.420 nan 0.000 0.218 48 P C 0.667 177.972 177.300 0.009 0.000 1.132 48 P CA 1.860 64.966 63.100 0.009 0.000 0.968 48 P CB 0.064 31.769 31.700 0.008 0.000 0.783 49 R N -2.055 118.451 120.500 0.011 0.000 2.702 49 R HA 0.647 4.987 4.340 -0.000 0.000 0.166 49 R C 0.320 176.628 176.300 0.012 0.000 1.402 49 R CA 0.400 56.506 56.100 0.011 0.000 1.077 49 R CB -0.779 29.527 30.300 0.011 0.000 1.947 49 R HN 0.305 nan 8.270 nan 0.000 0.494 50 G N 1.195 110.003 108.800 0.013 0.000 2.797 50 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.686 50 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.686 50 G C -0.905 174.001 174.900 0.009 0.000 1.452 50 G CA -0.444 44.664 45.100 0.013 0.000 0.986 50 G HN 0.219 nan 8.290 nan 0.000 0.595 51 K N 0.746 121.150 120.400 0.007 0.000 2.737 51 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 51 K C 0.246 176.848 176.600 0.004 0.000 1.280 51 K CA 0.174 56.464 56.287 0.005 0.000 1.219 51 K CB -0.194 32.309 32.500 0.004 0.000 1.587 51 K HN 0.729 nan 8.250 nan 0.000 0.279 52 V N 1.267 121.183 119.914 0.004 0.000 3.077 52 V HA 0.475 4.595 4.120 -0.000 0.000 0.299 52 V C -0.568 175.528 176.094 0.003 0.000 1.276 52 V CA -1.270 61.032 62.300 0.003 0.000 0.993 52 V CB 2.767 34.591 31.823 0.001 0.000 1.076 52 V HN 0.422 nan 8.190 nan 0.000 0.434 53 K N 2.373 122.775 120.400 0.002 0.000 2.607 53 K HA 0.398 4.718 4.320 -0.000 0.000 0.287 53 K C -1.359 175.242 176.600 0.002 0.000 0.996 53 K CA -0.889 55.400 56.287 0.003 0.000 0.876 53 K CB 2.033 34.535 32.500 0.003 0.000 1.496 53 K HN 0.591 nan 8.250 nan 0.000 0.415 54 K N 1.314 121.715 120.400 0.002 0.000 2.320 54 K HA 0.207 4.527 4.320 -0.000 0.000 0.273 54 K C 0.643 177.243 176.600 0.001 0.000 1.146 54 K CA 0.960 57.248 56.287 0.001 0.000 1.144 54 K CB -0.587 31.913 32.500 0.001 0.000 0.878 54 K HN 0.961 nan 8.250 nan 0.000 0.458 55 G N 2.647 111.448 108.800 0.000 0.000 3.345 55 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.199 55 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.199 55 G C -0.562 174.338 174.900 0.000 0.000 1.057 55 G CA -0.514 44.586 45.100 0.000 0.000 0.865 55 G HN 0.593 nan 8.290 nan 0.000 0.449 56 D N 0.840 121.240 120.400 0.001 0.000 2.449 56 D HA 0.353 4.993 4.640 -0.000 0.000 0.236 56 D C 0.494 176.794 176.300 0.001 0.000 1.149 56 D CA 0.812 54.812 54.000 0.001 0.000 0.878 56 D CB 1.845 42.645 40.800 0.001 0.000 1.198 56 D HN 0.334 nan 8.370 nan 0.000 0.446 57 V N 2.701 122.616 119.914 0.001 0.000 2.384 57 V HA 0.169 4.289 4.120 -0.000 0.000 0.257 57 V C 0.709 176.805 176.094 0.003 0.000 0.969 57 V CA -0.458 61.843 62.300 0.002 0.000 0.910 57 V CB -0.231 31.593 31.823 0.001 0.000 1.150 57 V HN 0.317 nan 8.190 nan 0.000 0.481 58 L N 1.207 122.432 121.223 0.003 0.000 2.895 58 L HA 0.592 4.932 4.340 -0.000 0.000 0.168 58 L C 0.494 177.369 176.870 0.009 0.000 1.252 58 L CA -0.691 54.153 54.840 0.006 0.000 1.305 58 L CB 0.248 42.310 42.059 0.005 0.000 2.208 58 L HN 0.436 nan 8.230 nan 0.000 0.503 59 K N -0.683 119.725 120.400 0.013 0.000 2.469 59 K HA 0.860 5.180 4.320 -0.000 0.000 0.254 59 K C -1.232 175.382 176.600 0.024 0.000 0.939 59 K CA -0.866 55.433 56.287 0.020 0.000 0.812 59 K CB 2.358 34.874 32.500 0.026 0.000 1.301 59 K HN 0.562 nan 8.250 nan 0.000 0.433 60 A N 0.920 123.755 122.820 0.025 0.000 2.475 60 A HA 0.841 5.160 4.320 -0.000 0.000 0.281 60 A C -0.989 176.616 177.584 0.034 0.000 1.263 60 A CA -0.590 51.459 52.037 0.020 0.000 0.776 60 A CB 1.512 20.510 19.000 -0.004 0.000 1.347 60 A HN 0.811 nan 8.150 nan 0.000 0.443 61 V N -1.916 118.000 119.914 0.002 0.000 3.040 61 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 61 V C -0.258 175.790 176.094 -0.076 0.000 1.115 61 V CA -0.766 61.521 62.300 -0.021 0.000 0.998 61 V CB 1.111 32.884 31.823 -0.083 0.000 1.042 61 V HN 0.901 nan 8.190 nan 0.000 0.433 62 V N 2.752 122.627 119.914 -0.065 0.000 3.133 62 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 62 V C 0.891 176.924 176.094 -0.103 0.000 1.084 62 V CA 0.451 62.718 62.300 -0.056 0.000 1.089 62 V CB 1.116 32.932 31.823 -0.011 0.000 1.073 62 V HN 0.894 nan 8.190 nan 0.000 0.477 63 V N 0.846 120.717 119.914 -0.071 0.000 4.178 63 V HA 0.255 4.375 4.120 -0.000 0.000 0.173 63 V C 0.209 176.308 176.094 0.009 0.000 1.265 63 V CA -0.099 62.156 62.300 -0.076 0.000 1.269 63 V CB 0.424 32.170 31.823 -0.127 0.000 1.466 63 V HN 0.776 nan 8.190 nan 0.000 0.573 64 R N 1.762 122.257 120.500 -0.008 0.000 2.346 64 R HA 0.612 4.952 4.340 -0.000 0.000 0.311 64 R C -0.433 175.963 176.300 0.160 0.000 0.983 64 R CA 0.175 56.353 56.100 0.130 0.000 0.880 64 R CB 1.407 31.582 30.300 -0.207 0.000 1.100 64 R HN 0.605 nan 8.270 nan 0.000 0.453 65 T N -1.649 113.049 114.554 0.241 0.000 2.848 65 T HA 0.292 4.642 4.350 -0.000 0.000 0.285 65 T C 0.647 175.429 174.700 0.136 0.000 0.995 65 T CA -1.103 61.080 62.100 0.138 0.000 0.970 65 T CB 1.768 70.692 68.868 0.093 0.000 0.976 65 T HN 0.506 nan 8.240 nan 0.000 0.441 66 K N 1.236 121.696 120.400 0.100 0.000 2.211 66 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 66 K C 1.941 178.566 176.600 0.042 0.000 1.047 66 K CA 1.215 57.547 56.287 0.074 0.000 0.935 66 K CB -0.004 32.528 32.500 0.053 0.000 0.728 66 K HN 0.628 nan 8.250 nan 0.000 0.452 67 K N -0.169 120.259 120.400 0.045 0.000 2.057 67 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 67 K C 0.855 177.457 176.600 0.004 0.000 1.049 67 K CA 0.851 57.159 56.287 0.035 0.000 0.931 67 K CB -0.232 32.304 32.500 0.060 0.000 0.714 67 K HN 0.304 nan 8.250 nan 0.000 0.440 68 G N 1.104 109.900 108.800 -0.006 0.000 2.767 68 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 68 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 68 G C -0.330 174.536 174.900 -0.056 0.000 1.213 68 G CA -0.482 44.572 45.100 -0.077 0.000 0.803 68 G HN 0.069 nan 8.290 nan 0.000 0.603 69 V N 1.540 121.410 119.914 -0.074 0.000 2.607 69 V HA 0.861 4.981 4.120 -0.000 0.000 0.289 69 V C 0.755 176.811 176.094 -0.062 0.000 1.053 69 V CA 0.171 62.445 62.300 -0.043 0.000 0.996 69 V CB 1.374 33.183 31.823 -0.023 0.000 0.995 69 V HN 1.282 nan 8.190 nan 0.000 0.476 70 R N 2.916 123.392 120.500 -0.040 0.000 2.888 70 R HA 0.966 5.306 4.340 -0.000 0.000 0.266 70 R C -0.668 175.618 176.300 -0.025 0.000 1.020 70 R CA -0.860 55.217 56.100 -0.039 0.000 0.963 70 R CB 2.012 32.291 30.300 -0.036 0.000 1.197 70 R HN 0.576 nan 8.270 nan 0.000 0.481 71 R N 0.123 120.610 120.500 -0.022 0.000 3.067 71 R HA 0.251 4.591 4.340 -0.000 0.000 0.276 71 R C -2.491 173.801 176.300 -0.012 0.000 0.940 71 R CA -1.368 54.724 56.100 -0.014 0.000 0.816 71 R CB -0.613 29.682 30.300 -0.008 0.000 1.501 71 R HN 0.607 nan 8.270 nan 0.000 0.478 72 P HA -0.303 nan 4.420 nan 0.000 0.272 72 P C 0.149 177.444 177.300 -0.008 0.000 0.803 72 P CA 2.370 65.466 63.100 -0.006 0.000 1.020 72 P CB -0.454 31.244 31.700 -0.004 0.000 0.884 73 D N -0.249 120.146 120.400 -0.009 0.000 2.379 73 D HA 0.053 4.693 4.640 -0.000 0.000 0.243 73 D C 1.301 177.595 176.300 -0.011 0.000 1.088 73 D CA 1.257 55.252 54.000 -0.009 0.000 0.925 73 D CB -1.083 39.712 40.800 -0.008 0.000 0.888 73 D HN 0.742 nan 8.370 nan 0.000 0.529 74 G N -0.308 108.484 108.800 -0.013 0.000 2.176 74 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.253 74 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.253 74 G C 0.398 175.285 174.900 -0.020 0.000 0.979 74 G CA 0.164 45.255 45.100 -0.015 0.000 0.641 74 G HN 0.454 nan 8.290 nan 0.000 0.530 75 S N -0.723 114.964 115.700 -0.021 0.000 2.561 75 S HA 0.306 4.776 4.470 -0.000 0.000 0.294 75 S C 0.529 175.105 174.600 -0.039 0.000 1.294 75 S CA 0.563 58.746 58.200 -0.028 0.000 1.055 75 S CB 1.141 64.325 63.200 -0.026 0.000 0.819 75 S HN 0.871 nan 8.310 nan 0.000 0.503 76 V N 6.249 126.133 119.914 -0.050 0.000 2.349 76 V HA 0.389 4.509 4.120 -0.000 0.000 0.284 76 V C -0.268 175.762 176.094 -0.106 0.000 1.014 76 V CA -0.354 61.905 62.300 -0.069 0.000 0.826 76 V CB 1.120 32.909 31.823 -0.057 0.000 1.009 76 V HN 0.721 nan 8.190 nan 0.000 0.431 77 I N 6.769 127.251 120.570 -0.147 0.000 2.328 77 I HA 0.536 4.706 4.170 -0.000 0.000 0.287 77 I C 0.276 176.157 176.117 -0.392 0.000 1.012 77 I CA -0.378 60.767 61.300 -0.257 0.000 1.195 77 I CB 1.053 38.907 38.000 -0.243 0.000 1.350 77 I HN 0.667 nan 8.210 nan 0.000 0.464 78 R N 5.346 125.575 120.500 -0.452 0.000 2.892 78 R HA 0.819 5.159 4.340 -0.000 0.000 0.265 78 R C -1.445 174.468 176.300 -0.645 0.000 1.025 78 R CA -0.757 55.084 56.100 -0.433 0.000 0.982 78 R CB 1.642 31.836 30.300 -0.176 0.000 1.185 78 R HN 0.211 nan 8.270 nan 0.000 0.484 79 F N -0.624 119.328 119.950 0.003 0.000 2.679 79 F HA 0.452 4.979 4.527 -0.000 0.000 0.341 79 F C -0.805 174.997 175.800 0.004 0.000 1.095 79 F CA -1.082 56.919 58.000 0.003 0.000 1.004 79 F CB 2.474 41.474 39.000 -0.000 0.000 1.388 79 F HN 0.471 nan 8.300 nan 0.000 0.505 80 D N 0.035 120.593 120.400 0.263 0.000 2.696 80 D HA 0.514 5.154 4.640 -0.000 0.000 0.251 80 D C -0.564 175.789 176.300 0.090 0.000 1.188 80 D CA -0.323 53.755 54.000 0.129 0.000 0.876 80 D CB 1.644 42.501 40.800 0.095 0.000 1.334 80 D HN 0.903 nan 8.370 nan 0.000 0.540 81 G N 2.078 110.917 108.800 0.064 0.000 3.110 81 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.506 81 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.506 81 G C -0.337 174.581 174.900 0.030 0.000 1.077 81 G CA -0.951 44.170 45.100 0.035 0.000 0.960 81 G HN 0.527 nan 8.290 nan 0.000 0.434 82 N N 0.201 118.919 118.700 0.030 0.000 2.344 82 N HA 0.479 5.218 4.740 -0.000 0.000 0.236 82 N C 0.440 175.947 175.510 -0.005 0.000 1.279 82 N CA 0.970 54.035 53.050 0.026 0.000 0.882 82 N CB 1.086 39.587 38.487 0.024 0.000 1.110 82 N HN 1.353 nan 8.380 nan 0.000 0.436 83 A N -0.320 122.489 122.820 -0.019 0.000 2.594 83 A HA 0.574 4.894 4.320 -0.000 0.000 0.295 83 A C 0.022 177.571 177.584 -0.059 0.000 1.071 83 A CA -0.758 51.248 52.037 -0.052 0.000 0.685 83 A CB 0.745 19.691 19.000 -0.090 0.000 1.285 83 A HN 0.892 nan 8.150 nan 0.000 0.405 84 C N -1.415 117.840 119.300 -0.074 0.000 3.024 84 C HA 0.715 5.175 4.460 -0.000 0.000 0.344 84 C C 0.417 175.344 174.990 -0.106 0.000 2.031 84 C CA 0.099 59.071 59.018 -0.076 0.000 1.998 84 C CB -0.492 27.218 27.740 -0.049 0.000 1.929 84 C HN 1.963 nan 8.230 nan 0.000 0.660 85 V N 1.619 121.470 119.914 -0.104 0.000 3.417 85 V HA -0.065 4.055 4.120 -0.000 0.000 0.490 85 V C -0.775 175.276 176.094 -0.072 0.000 0.682 85 V CA 0.304 62.535 62.300 -0.114 0.000 2.037 85 V CB -0.877 30.859 31.823 -0.144 0.000 2.479 85 V HN 0.675 nan 8.190 nan 0.000 0.504 86 L N 4.395 125.583 121.223 -0.058 0.000 2.357 86 L HA 0.773 5.113 4.340 -0.000 0.000 0.273 86 L C 0.022 176.888 176.870 -0.006 0.000 1.080 86 L CA -0.542 54.282 54.840 -0.027 0.000 0.803 86 L CB 0.983 43.026 42.059 -0.025 0.000 1.174 86 L HN 0.447 nan 8.230 nan 0.000 0.443 87 L N 1.609 122.842 121.223 0.017 0.000 2.341 87 L HA 0.478 4.818 4.340 -0.000 0.000 0.267 87 L C -0.174 176.710 176.870 0.023 0.000 1.009 87 L CA -0.777 54.084 54.840 0.035 0.000 0.819 87 L CB 1.897 44.000 42.059 0.074 0.000 1.323 87 L HN 0.775 nan 8.230 nan 0.000 0.425 88 N N 0.532 119.245 118.700 0.021 0.000 2.381 88 N HA -0.008 4.731 4.740 -0.000 0.000 0.254 88 N C 0.231 175.749 175.510 0.013 0.000 1.264 88 N CA -0.310 52.748 53.050 0.013 0.000 0.942 88 N CB 1.104 39.597 38.487 0.009 0.000 1.190 88 N HN 0.601 nan 8.380 nan 0.000 0.495 89 N N 0.734 119.439 118.700 0.009 0.000 2.014 89 N HA -0.185 4.555 4.740 -0.000 0.000 0.194 89 N C -0.139 175.374 175.510 0.006 0.000 1.083 89 N CA 1.593 54.647 53.050 0.008 0.000 0.870 89 N CB -0.745 37.745 38.487 0.005 0.000 1.061 89 N HN 0.795 nan 8.380 nan 0.000 0.427 90 N N -0.472 118.229 118.700 0.002 0.000 3.271 90 N HA 0.249 4.989 4.740 -0.000 0.000 0.303 90 N C -1.008 174.499 175.510 -0.004 0.000 1.415 90 N CA -0.218 52.831 53.050 -0.001 0.000 1.159 90 N CB 0.667 39.153 38.487 -0.002 0.000 1.432 90 N HN -0.008 nan 8.380 nan 0.000 0.521 91 S N -0.478 115.220 115.700 -0.003 0.000 2.849 91 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 91 S C -0.416 174.180 174.600 -0.007 0.000 0.809 91 S CA -0.653 57.543 58.200 -0.007 0.000 1.324 91 S CB -0.130 63.068 63.200 -0.003 0.000 1.275 91 S HN 0.450 nan 8.310 nan 0.000 0.585 92 E N 2.228 122.427 120.200 -0.002 0.000 1.655 92 E HA -0.238 4.112 4.350 -0.000 0.000 0.169 92 E C -0.306 176.309 176.600 0.026 0.000 1.169 92 E CA 0.698 57.105 56.400 0.011 0.000 0.560 92 E CB -0.807 28.884 29.700 -0.015 0.000 1.032 92 E HN 0.416 nan 8.360 nan 0.000 0.273 93 Q N -0.145 119.677 119.800 0.036 0.000 2.347 93 Q HA 0.287 4.627 4.340 -0.000 0.000 0.271 93 Q C -2.540 173.491 176.000 0.052 0.000 1.064 93 Q CA -2.482 53.350 55.803 0.048 0.000 0.800 93 Q CB 2.012 30.764 28.738 0.023 0.000 1.304 93 Q HN -0.077 nan 8.270 nan 0.000 0.438 94 P HA -0.061 nan 4.420 nan 0.000 0.238 94 P C -0.173 177.135 177.300 0.013 0.000 1.090 94 P CA 0.688 63.812 63.100 0.039 0.000 0.944 94 P CB -0.246 31.478 31.700 0.041 0.000 0.881 95 I N 3.360 123.932 120.570 0.004 0.000 2.293 95 I HA 0.423 4.593 4.170 -0.000 0.000 0.299 95 I C 0.788 176.896 176.117 -0.016 0.000 1.153 95 I CA 0.868 62.167 61.300 -0.003 0.000 1.302 95 I CB -0.635 37.364 38.000 -0.001 0.000 1.460 95 I HN 0.493 nan 8.210 nan 0.000 0.552 96 G N 3.455 112.247 108.800 -0.014 0.000 2.356 96 G HA2 0.129 4.089 3.960 -0.000 0.000 0.288 96 G HA3 0.129 4.089 3.960 -0.000 0.000 0.288 96 G C -0.326 174.566 174.900 -0.015 0.000 1.302 96 G CA 0.015 45.103 45.100 -0.020 0.000 0.887 96 G HN 0.414 nan 8.290 nan 0.000 0.521 97 T N -1.573 112.974 114.554 -0.011 0.000 2.818 97 T HA 0.470 4.819 4.350 -0.000 0.000 0.177 97 T C 1.238 175.932 174.700 -0.010 0.000 0.760 97 T CA 0.553 62.654 62.100 0.001 0.000 1.490 97 T CB -0.261 68.621 68.868 0.022 0.000 2.555 97 T HN 0.691 nan 8.240 nan 0.000 0.410 98 R N 0.707 121.224 120.500 0.028 0.000 2.873 98 R HA 0.318 4.658 4.340 -0.000 0.000 0.267 98 R C -1.170 175.076 176.300 -0.089 0.000 1.009 98 R CA 0.010 56.139 56.100 0.048 0.000 1.152 98 R CB -0.259 30.159 30.300 0.198 0.000 1.047 98 R HN 0.499 nan 8.270 nan 0.000 0.470 99 I N 2.563 123.083 120.570 -0.084 0.000 2.582 99 I HA 0.305 4.475 4.170 -0.000 0.000 0.292 99 I C -0.951 175.122 176.117 -0.072 0.000 1.066 99 I CA -0.274 60.855 61.300 -0.285 0.000 1.053 99 I CB 1.838 39.724 38.000 -0.191 0.000 1.241 99 I HN 0.430 nan 8.210 nan 0.000 0.421 100 F N 3.294 123.214 119.950 -0.050 0.000 2.458 100 F HA 0.832 5.359 4.527 -0.000 0.000 0.330 100 F C 0.914 176.664 175.800 -0.084 0.000 1.082 100 F CA -1.141 56.825 58.000 -0.057 0.000 0.995 100 F CB 1.661 40.632 39.000 -0.048 0.000 1.170 100 F HN 0.672 nan 8.300 nan 0.000 0.478 101 G N 2.046 110.893 108.800 0.078 0.000 3.019 101 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.686 101 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.686 101 G C -3.030 171.794 174.900 -0.126 0.000 1.056 101 G CA -1.663 43.404 45.100 -0.055 0.000 0.774 101 G HN 0.485 nan 8.290 nan 0.000 0.583 102 P HA 0.301 nan 4.420 nan 0.000 0.268 102 P C 0.679 177.873 177.300 -0.176 0.000 1.189 102 P CA 0.463 63.482 63.100 -0.134 0.000 0.771 102 P CB 0.667 32.291 31.700 -0.126 0.000 0.822 103 V N -1.265 118.614 119.914 -0.059 0.000 2.960 103 V HA 0.758 4.878 4.120 -0.000 0.000 0.315 103 V C -0.077 176.063 176.094 0.077 0.000 1.087 103 V CA -0.716 61.565 62.300 -0.032 0.000 0.982 103 V CB 1.662 33.455 31.823 -0.050 0.000 1.039 103 V HN 0.648 nan 8.190 nan 0.000 0.437 104 T N 1.469 116.084 114.554 0.101 0.000 2.897 104 T HA 0.305 4.655 4.350 -0.000 0.000 0.294 104 T C 1.313 176.052 174.700 0.065 0.000 1.004 104 T CA 0.100 62.279 62.100 0.131 0.000 1.106 104 T CB 1.052 69.989 68.868 0.114 0.000 0.949 104 T HN 1.131 nan 8.240 nan 0.000 0.520 105 R N 2.180 122.716 120.500 0.060 0.000 2.159 105 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 105 R C 1.075 177.398 176.300 0.037 0.000 1.131 105 R CA 1.783 57.908 56.100 0.042 0.000 0.982 105 R CB -0.749 29.572 30.300 0.034 0.000 0.868 105 R HN 0.775 nan 8.270 nan 0.000 0.453 106 E N 1.085 121.308 120.200 0.037 0.000 2.285 106 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 106 E C 1.588 178.218 176.600 0.051 0.000 0.997 106 E CA 0.382 56.807 56.400 0.040 0.000 0.845 106 E CB -0.212 29.510 29.700 0.036 0.000 0.782 106 E HN 0.151 nan 8.360 nan 0.000 0.491 107 L N 0.771 122.011 121.223 0.027 0.000 2.651 107 L HA -0.072 4.268 4.340 -0.000 0.000 0.236 107 L C 1.615 178.530 176.870 0.075 0.000 1.173 107 L CA 1.276 56.114 54.840 -0.004 0.000 0.843 107 L CB -0.166 41.840 42.059 -0.089 0.000 0.964 107 L HN -0.098 nan 8.230 nan 0.000 0.454 108 R N -0.424 120.123 120.500 0.078 0.000 2.323 108 R HA 0.059 4.399 4.340 -0.000 0.000 0.198 108 R C 0.709 177.075 176.300 0.109 0.000 0.988 108 R CA 0.509 56.660 56.100 0.084 0.000 1.041 108 R CB -0.094 30.238 30.300 0.054 0.000 0.926 108 R HN 0.614 nan 8.270 nan 0.000 0.476 109 S N 0.827 116.616 115.700 0.148 0.000 2.558 109 S HA -0.049 4.421 4.470 -0.000 0.000 0.291 109 S C 0.102 174.755 174.600 0.089 0.000 1.306 109 S CA -0.349 57.921 58.200 0.117 0.000 1.056 109 S CB 0.907 64.183 63.200 0.128 0.000 0.836 109 S HN 0.199 nan 8.310 nan 0.000 0.504 110 E N 1.597 121.816 120.200 0.032 0.000 2.651 110 E HA 0.055 4.405 4.350 -0.000 0.000 0.236 110 E C 0.314 176.894 176.600 -0.033 0.000 1.422 110 E CA 0.110 56.516 56.400 0.010 0.000 1.534 110 E CB -0.503 29.198 29.700 0.001 0.000 1.381 110 E HN 0.707 nan 8.360 nan 0.000 0.435 111 K N -0.930 119.428 120.400 -0.069 0.000 2.722 111 K HA 0.184 4.504 4.320 -0.000 0.000 0.174 111 K C -0.209 176.190 176.600 -0.335 0.000 1.173 111 K CA -0.030 56.142 56.287 -0.192 0.000 1.143 111 K CB 0.155 32.501 32.500 -0.257 0.000 0.850 111 K HN 0.081 nan 8.250 nan 0.000 0.477 112 F N 0.436 120.385 119.950 -0.002 0.000 2.182 112 F HA 0.103 4.630 4.527 -0.000 0.000 0.254 112 F C 1.261 177.057 175.800 -0.005 0.000 0.972 112 F CA -0.360 57.638 58.000 -0.004 0.000 1.182 112 F CB 0.183 39.181 39.000 -0.004 0.000 1.382 112 F HN -0.245 nan 8.300 nan 0.000 0.718 113 M N 0.252 119.991 119.600 0.232 0.000 6.819 113 M HA -0.440 4.040 4.480 -0.000 0.000 0.163 113 M C 1.495 177.843 176.300 0.080 0.000 0.512 113 M CA 2.367 57.735 55.300 0.113 0.000 1.225 113 M CB -2.323 30.319 32.600 0.071 0.000 0.760 113 M HN 0.179 nan 8.290 nan 0.000 0.268 114 K N 0.973 121.419 120.400 0.075 0.000 2.304 114 K HA -0.060 4.260 4.320 -0.000 0.000 0.204 114 K C 1.815 178.436 176.600 0.035 0.000 1.044 114 K CA 2.237 58.553 56.287 0.048 0.000 0.932 114 K CB -0.431 32.097 32.500 0.047 0.000 0.735 114 K HN 0.712 nan 8.250 nan 0.000 0.468 115 I N -0.287 120.309 120.570 0.043 0.000 2.385 115 I HA -0.081 4.089 4.170 -0.000 0.000 0.244 115 I C 1.699 177.809 176.117 -0.010 0.000 1.089 115 I CA 0.602 61.900 61.300 -0.003 0.000 1.410 115 I CB -0.019 37.957 38.000 -0.041 0.000 1.117 115 I HN 0.152 nan 8.210 nan 0.000 0.429 116 I N 0.451 121.027 120.570 0.009 0.000 2.454 116 I HA -0.186 3.984 4.170 -0.000 0.000 0.254 116 I C 2.244 178.368 176.117 0.012 0.000 1.156 116 I CA 1.458 62.763 61.300 0.008 0.000 1.433 116 I CB -1.389 36.627 38.000 0.028 0.000 1.082 116 I HN 0.295 nan 8.210 nan 0.000 0.432 117 S N 1.179 116.889 115.700 0.018 0.000 2.603 117 S HA 0.228 4.698 4.470 -0.000 0.000 0.229 117 S C 0.739 175.347 174.600 0.013 0.000 0.972 117 S CA 0.242 58.452 58.200 0.017 0.000 0.935 117 S CB -0.604 62.609 63.200 0.021 0.000 0.769 117 S HN 0.396 nan 8.310 nan 0.000 0.536 118 L N 0.075 121.301 121.223 0.005 0.000 2.301 118 L HA 0.725 5.065 4.340 -0.000 0.000 0.264 118 L C 0.075 176.946 176.870 0.000 0.000 1.016 118 L CA -0.956 53.887 54.840 0.004 0.000 0.821 118 L CB 1.178 43.234 42.059 -0.005 0.000 1.346 118 L HN 0.122 nan 8.230 nan 0.000 0.429 119 A N 0.823 123.652 122.820 0.015 0.000 1.726 119 A HA -0.071 4.249 4.320 -0.000 0.000 0.224 119 A C -2.435 175.157 177.584 0.014 0.000 1.317 119 A CA -0.827 51.222 52.037 0.021 0.000 0.685 119 A CB -1.773 17.223 19.000 -0.006 0.000 1.175 119 A HN 0.443 nan 8.150 nan 0.000 0.230 120 P HA 0.314 nan 4.420 nan 0.000 0.258 120 P C 0.384 177.694 177.300 0.016 0.000 1.563 120 P CA 0.958 64.069 63.100 0.018 0.000 1.241 120 P CB 0.178 31.889 31.700 0.018 0.000 1.811 121 E N -0.333 119.876 120.200 0.016 0.000 2.094 121 E HA 0.171 4.521 4.350 -0.000 0.000 0.237 121 E C -0.823 175.796 176.600 0.032 0.000 1.460 121 E CA -1.011 55.403 56.400 0.024 0.000 0.965 121 E CB 1.214 30.930 29.700 0.026 0.000 1.641 121 E HN -0.230 nan 8.360 nan 0.000 0.532 122 V N -0.116 119.830 119.914 0.053 0.000 3.202 122 V HA -0.049 4.071 4.120 -0.000 0.000 0.242 122 V C 0.503 176.625 176.094 0.046 0.000 1.933 122 V CA 2.011 64.351 62.300 0.066 0.000 1.763 122 V CB -1.690 30.203 31.823 0.116 0.000 0.860 122 V HN 0.683 nan 8.190 nan 0.000 0.435 123 L N 0.000 121.247 121.223 0.040 0.000 2.949 123 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 123 L CA 0.000 nan 54.840 nan 0.000 0.813 123 L CB 0.000 nan 42.059 nan 0.000 0.961 123 L HN 0.000 nan 8.230 nan 0.000 0.502