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 1vt2_1_K DATA FIRST_RESID 1 DATA SEQUENCE MIQEQTMLNV ADNSGARRVM CIKVLGGSHR RYAGVGDIIK ITIKEAIPRG DATA SEQUENCE KVKKGDVLKA VVVRTKKGVR RPDGSVIRFD GNACVLLNNN SEQPIGTRIF DATA SEQUENCE GPVTRELRSE KFMKIISLAP EV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.358 176.300 0.096 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.478 32.600 -0.203 0.000 1.302 2 I N 2.010 122.665 120.570 0.142 0.000 3.098 2 I HA 0.252 4.422 4.170 0.000 0.000 0.241 2 I C 0.965 177.155 176.117 0.122 0.000 1.081 2 I CA 2.146 63.509 61.300 0.105 0.000 1.487 2 I CB -0.021 38.020 38.000 0.068 0.000 1.366 2 I HN 1.010 nan 8.210 nan 0.000 0.463 3 Q N 0.955 120.822 119.800 0.111 0.000 0.421 3 Q HA -0.226 4.114 4.340 0.000 0.000 0.233 3 Q C -0.563 175.459 176.000 0.036 0.000 1.100 3 Q CA 0.355 56.195 55.803 0.062 0.000 0.201 3 Q CB -1.327 27.458 28.738 0.079 0.000 5.634 3 Q HN 0.384 nan 8.270 nan 0.000 0.292 4 E N 1.952 122.159 120.200 0.013 0.000 2.436 4 E HA -0.072 4.278 4.350 0.000 0.000 0.262 4 E C 0.256 176.865 176.600 0.016 0.000 1.063 4 E CA 0.627 57.032 56.400 0.008 0.000 0.944 4 E CB 0.305 30.001 29.700 -0.006 0.000 0.950 4 E HN 0.496 nan 8.360 nan 0.000 0.444 5 Q N -0.409 119.398 119.800 0.012 0.000 1.308 5 Q HA -0.243 4.097 4.340 0.000 0.000 0.337 5 Q C -0.430 175.582 176.000 0.020 0.000 0.978 5 Q CA 1.423 57.235 55.803 0.014 0.000 0.716 5 Q CB -2.011 26.736 28.738 0.014 0.000 4.272 5 Q HN 0.895 nan 8.270 nan 0.000 0.541 6 T N -0.871 113.696 114.554 0.022 0.000 0.732 6 T HA -0.096 4.254 4.350 0.000 0.000 0.754 6 T C -0.232 174.479 174.700 0.018 0.000 0.989 6 T CA 0.587 62.702 62.100 0.025 0.000 3.981 6 T CB -0.551 68.338 68.868 0.034 0.000 2.250 6 T HN 0.484 nan 8.240 nan 0.000 0.392 7 M N 3.405 123.014 119.600 0.014 0.000 2.188 7 M HA 0.582 5.062 4.480 0.000 0.000 0.354 7 M C -0.494 175.811 176.300 0.008 0.000 1.342 7 M CA -0.307 54.999 55.300 0.009 0.000 1.117 7 M CB 0.214 32.818 32.600 0.006 0.000 1.670 7 M HN 0.567 nan 8.290 nan 0.000 0.466 8 L N 4.029 125.256 121.223 0.005 0.000 2.341 8 L HA 0.547 4.887 4.340 0.000 0.000 0.267 8 L C -0.274 176.593 176.870 -0.005 0.000 1.009 8 L CA -0.464 54.377 54.840 0.001 0.000 0.819 8 L CB 2.007 44.068 42.059 0.003 0.000 1.323 8 L HN 0.646 nan 8.230 nan 0.000 0.425 9 N N -0.274 118.420 118.700 -0.010 0.000 2.509 9 N HA 0.487 5.227 4.740 0.000 0.000 0.287 9 N C -0.976 174.525 175.510 -0.015 0.000 1.121 9 N CA -0.804 52.235 53.050 -0.017 0.000 0.977 9 N CB 1.801 40.275 38.487 -0.022 0.000 1.167 9 N HN 0.210 nan 8.380 nan 0.000 0.476 10 V N 1.296 121.201 119.914 -0.016 0.000 2.583 10 V HA 0.299 4.419 4.120 0.000 0.000 0.287 10 V C 0.495 176.601 176.094 0.019 0.000 1.051 10 V CA 0.020 62.321 62.300 0.001 0.000 1.010 10 V CB 1.034 32.858 31.823 0.001 0.000 0.988 10 V HN 0.920 nan 8.190 nan 0.000 0.478 11 A N 4.305 127.156 122.820 0.051 0.000 2.708 11 A HA 0.496 4.816 4.320 0.000 0.000 0.293 11 A C 0.048 177.753 177.584 0.202 0.000 1.303 11 A CA -0.278 51.822 52.037 0.105 0.000 0.949 11 A CB -0.510 18.506 19.000 0.025 0.000 1.121 11 A HN 0.886 nan 8.150 nan 0.000 0.542 12 D N -1.243 119.306 120.400 0.248 0.000 2.677 12 D HA 0.186 4.826 4.640 0.000 0.000 0.298 12 D C -0.649 175.894 176.300 0.405 0.000 1.250 12 D CA -0.659 53.525 54.000 0.305 0.000 0.888 12 D CB -0.196 40.685 40.800 0.136 0.000 1.397 12 D HN 0.309 nan 8.370 nan 0.000 0.461 13 N N -1.076 117.868 118.700 0.408 0.000 2.495 13 N HA 0.394 5.134 4.740 0.000 0.000 0.280 13 N C -0.505 175.082 175.510 0.127 0.000 1.168 13 N CA -0.513 52.725 53.050 0.314 0.000 0.978 13 N CB 1.260 39.953 38.487 0.342 0.000 1.191 13 N HN 0.569 nan 8.380 nan 0.000 0.497 14 S N -0.011 115.730 115.700 0.069 0.000 3.209 14 S HA -0.020 4.450 4.470 0.000 0.000 0.787 14 S C 0.620 175.235 174.600 0.025 0.000 0.904 14 S CA 0.769 58.990 58.200 0.035 0.000 1.341 14 S CB -1.536 61.687 63.200 0.039 0.000 1.100 14 S HN 1.859 nan 8.310 nan 0.000 0.534 15 G N 2.364 111.167 108.800 0.005 0.000 2.174 15 G HA2 0.424 4.384 3.960 0.000 0.000 0.140 15 G HA3 0.424 4.384 3.960 0.000 0.000 0.140 15 G C 0.638 175.530 174.900 -0.013 0.000 1.031 15 G CA 0.882 45.983 45.100 0.002 0.000 0.728 15 G HN 2.446 nan 8.290 nan 0.000 0.496 16 A N -0.440 122.362 122.820 -0.030 0.000 5.823 16 A HA -0.050 4.270 4.320 0.000 0.000 0.797 16 A C 1.317 178.876 177.584 -0.042 0.000 1.861 16 A CA 2.019 54.029 52.037 -0.046 0.000 2.626 16 A CB -0.617 18.362 19.000 -0.036 0.000 1.531 16 A HN 1.376 nan 8.150 nan 0.000 0.853 17 R N 0.501 120.974 120.500 -0.044 0.000 3.074 17 R HA 0.185 4.525 4.340 0.000 0.000 0.193 17 R C 0.180 176.467 176.300 -0.022 0.000 0.992 17 R CA 0.370 56.448 56.100 -0.036 0.000 1.177 17 R CB -0.134 30.145 30.300 -0.036 0.000 0.860 17 R HN 0.855 nan 8.270 nan 0.000 0.490 18 R N -0.504 119.987 120.500 -0.016 0.000 2.039 18 R HA -0.179 4.161 4.340 0.000 0.000 0.308 18 R C -1.247 175.049 176.300 -0.006 0.000 1.157 18 R CA 0.408 56.503 56.100 -0.009 0.000 1.130 18 R CB -1.111 29.184 30.300 -0.009 0.000 3.108 18 R HN 0.233 nan 8.270 nan 0.000 0.505 19 V N 5.189 125.101 119.914 -0.002 0.000 2.655 19 V HA 0.318 4.438 4.120 0.000 0.000 0.301 19 V C 0.009 176.105 176.094 0.005 0.000 1.082 19 V CA -0.649 61.653 62.300 0.002 0.000 0.899 19 V CB 2.039 33.864 31.823 0.004 0.000 1.014 19 V HN 0.606 nan 8.190 nan 0.000 0.429 20 M N 4.414 124.017 119.600 0.006 0.000 2.363 20 M HA 0.541 5.021 4.480 0.000 0.000 0.343 20 M C -0.016 176.290 176.300 0.010 0.000 1.165 20 M CA -0.186 55.119 55.300 0.008 0.000 1.046 20 M CB 1.211 33.814 32.600 0.006 0.000 1.648 20 M HN 0.854 nan 8.290 nan 0.000 0.452 21 C N 5.859 125.167 119.300 0.013 0.000 2.652 21 C HA 0.408 4.868 4.460 0.000 0.000 0.412 21 C C 1.263 176.259 174.990 0.010 0.000 1.294 21 C CA -0.250 58.776 59.018 0.014 0.000 2.127 21 C CB -0.802 26.950 27.740 0.020 0.000 2.691 21 C HN 0.990 nan 8.230 nan 0.000 0.615 22 I N 0.090 120.664 120.570 0.007 0.000 4.916 22 I HA 0.512 4.682 4.170 0.000 0.000 0.335 22 I C -0.335 175.781 176.117 -0.003 0.000 1.274 22 I CA -0.088 61.213 61.300 0.001 0.000 1.365 22 I CB -0.111 37.889 38.000 0.000 0.000 1.395 22 I HN 0.412 nan 8.210 nan 0.000 0.485 23 K N 1.966 122.367 120.400 0.001 0.000 2.619 23 K HA 0.459 4.779 4.320 0.000 0.000 0.251 23 K C -1.294 175.310 176.600 0.006 0.000 0.987 23 K CA -0.333 55.953 56.287 -0.002 0.000 0.844 23 K CB 2.178 34.676 32.500 -0.004 0.000 1.237 23 K HN 0.029 nan 8.250 nan 0.000 0.447 24 V N 6.370 126.286 119.914 0.004 0.000 2.338 24 V HA 0.273 4.393 4.120 0.000 0.000 0.255 24 V C 0.659 176.761 176.094 0.013 0.000 1.082 24 V CA -0.703 61.604 62.300 0.013 0.000 0.951 24 V CB -1.043 30.786 31.823 0.010 0.000 1.102 24 V HN 0.593 nan 8.190 nan 0.000 0.489 25 L N 2.644 123.879 121.223 0.021 0.000 2.567 25 L HA 0.965 5.305 4.340 0.000 0.000 0.238 25 L C 1.383 178.270 176.870 0.028 0.000 1.168 25 L CA -0.046 54.807 54.840 0.021 0.000 0.817 25 L CB -0.213 41.860 42.059 0.023 0.000 1.409 25 L HN 0.676 nan 8.230 nan 0.000 0.502 26 G N -1.584 107.233 108.800 0.028 0.000 2.199 26 G HA2 -0.081 3.879 3.960 0.000 0.000 0.254 26 G HA3 -0.081 3.879 3.960 0.000 0.000 0.254 26 G C 0.252 175.169 174.900 0.029 0.000 0.982 26 G CA -0.157 44.962 45.100 0.032 0.000 0.632 26 G HN 1.320 nan 8.290 nan 0.000 0.529 27 G N -0.773 108.043 108.800 0.026 0.000 2.667 27 G HA2 0.601 4.561 3.960 0.000 0.000 0.298 27 G HA3 0.601 4.561 3.960 0.000 0.000 0.298 27 G C -0.463 174.457 174.900 0.035 0.000 1.377 27 G CA 0.472 45.589 45.100 0.029 0.000 0.964 27 G HN 0.830 nan 8.290 nan 0.000 0.493 28 S N 1.832 117.558 115.700 0.044 0.000 2.494 28 S HA 0.328 4.798 4.470 0.000 0.000 0.312 28 S C 0.447 175.130 174.600 0.139 0.000 1.121 28 S CA -0.136 58.102 58.200 0.063 0.000 1.068 28 S CB -0.056 63.176 63.200 0.054 0.000 1.141 28 S HN 0.909 nan 8.310 nan 0.000 0.527 29 H N 1.090 120.146 119.070 -0.023 0.000 3.011 29 H HA -0.126 4.430 4.556 0.000 0.000 0.279 29 H C 0.311 175.609 175.328 -0.051 0.000 1.286 29 H CA 0.478 56.505 56.048 -0.034 0.000 1.135 29 H CB -1.228 28.517 29.762 -0.027 0.000 1.309 29 H HN 0.622 nan 8.280 nan 0.000 0.393 30 R N -0.451 120.109 120.500 0.100 0.000 2.896 30 R HA 0.275 4.615 4.340 0.000 0.000 0.283 30 R C 1.572 177.839 176.300 -0.055 0.000 1.201 30 R CA 0.189 56.300 56.100 0.018 0.000 1.178 30 R CB 0.570 30.872 30.300 0.004 0.000 1.152 30 R HN 0.220 nan 8.270 nan 0.000 0.590 31 R N -0.714 119.680 120.500 -0.177 0.000 3.199 31 R HA 0.168 4.508 4.340 0.000 0.000 0.158 31 R C -0.100 175.894 176.300 -0.509 0.000 1.302 31 R CA 0.639 56.444 56.100 -0.491 0.000 1.139 31 R CB -0.206 29.564 30.300 -0.883 0.000 1.304 31 R HN 0.410 nan 8.270 nan 0.000 0.483 32 Y N 0.119 120.434 120.300 0.026 0.000 2.567 32 Y HA 0.742 5.292 4.550 0.000 0.000 0.333 32 Y C 0.179 176.089 175.900 0.018 0.000 1.106 32 Y CA -1.297 56.815 58.100 0.020 0.000 1.157 32 Y CB 1.235 39.705 38.460 0.017 0.000 1.277 32 Y HN 0.180 nan 8.280 nan 0.000 0.490 33 A N 0.312 123.240 122.820 0.181 0.000 2.330 33 A HA 0.919 5.239 4.320 0.000 0.000 0.329 33 A C -0.278 177.356 177.584 0.083 0.000 1.135 33 A CA -0.377 51.720 52.037 0.100 0.000 0.817 33 A CB 1.033 20.072 19.000 0.066 0.000 1.269 33 A HN 1.095 nan 8.150 nan 0.000 0.469 34 G N -0.228 108.600 108.800 0.047 0.000 2.413 34 G HA2 0.614 4.574 3.960 0.000 0.000 0.285 34 G HA3 0.614 4.574 3.960 0.000 0.000 0.285 34 G C 0.204 175.102 174.900 -0.002 0.000 1.337 34 G CA 0.692 45.810 45.100 0.029 0.000 1.324 34 G HN 2.255 nan 8.290 nan 0.000 0.611 35 V N 0.869 120.775 119.914 -0.014 0.000 0.662 35 V HA -0.386 3.734 4.120 0.000 0.000 0.092 35 V C 2.431 178.447 176.094 -0.131 0.000 1.183 35 V CA 2.725 64.993 62.300 -0.054 0.000 3.189 35 V CB -1.491 30.326 31.823 -0.010 0.000 0.403 35 V HN 2.103 nan 8.190 nan 0.000 0.389 36 G N 1.908 110.626 108.800 -0.137 0.000 2.559 36 G HA2 0.071 4.031 3.960 0.000 0.000 0.216 36 G HA3 0.071 4.031 3.960 0.000 0.000 0.216 36 G C 0.307 175.090 174.900 -0.194 0.000 1.126 36 G CA 0.804 45.760 45.100 -0.241 0.000 0.778 36 G HN 0.895 nan 8.290 nan 0.000 0.543 37 D N -0.154 120.197 120.400 -0.081 0.000 2.344 37 D HA 0.318 4.958 4.640 0.000 0.000 0.244 37 D C 0.365 176.674 176.300 0.015 0.000 1.134 37 D CA 0.006 54.000 54.000 -0.010 0.000 0.930 37 D CB 1.613 42.423 40.800 0.016 0.000 1.175 37 D HN -0.003 nan 8.370 nan 0.000 0.437 38 I N 1.392 122.000 120.570 0.064 0.000 2.460 38 I HA 0.297 4.467 4.170 0.000 0.000 0.298 38 I C -0.269 175.882 176.117 0.055 0.000 0.989 38 I CA -0.790 60.560 61.300 0.084 0.000 1.173 38 I CB 1.424 39.498 38.000 0.122 0.000 1.338 38 I HN 0.028 nan 8.210 nan 0.000 0.456 39 I N 4.074 124.673 120.570 0.049 0.000 2.545 39 I HA 0.373 4.543 4.170 0.000 0.000 0.292 39 I C -0.296 175.839 176.117 0.031 0.000 1.040 39 I CA -1.169 60.152 61.300 0.035 0.000 1.068 39 I CB 1.424 39.441 38.000 0.030 0.000 1.251 39 I HN 0.431 nan 8.210 nan 0.000 0.424 40 K N 4.068 124.482 120.400 0.023 0.000 2.339 40 K HA 0.529 4.849 4.320 0.000 0.000 0.286 40 K C -1.085 175.524 176.600 0.015 0.000 1.050 40 K CA 0.069 56.367 56.287 0.018 0.000 0.956 40 K CB 0.483 32.990 32.500 0.012 0.000 0.990 40 K HN 0.514 nan 8.250 nan 0.000 0.475 41 I N 2.295 122.874 120.570 0.014 0.000 2.740 41 I HA 0.332 4.502 4.170 0.000 0.000 0.303 41 I C -0.699 175.423 176.117 0.009 0.000 1.044 41 I CA -0.177 61.130 61.300 0.013 0.000 1.064 41 I CB 2.547 40.556 38.000 0.016 0.000 1.249 41 I HN 0.583 nan 8.210 nan 0.000 0.433 42 T N 6.231 120.789 114.554 0.007 0.000 2.770 42 T HA 0.494 4.844 4.350 0.000 0.000 0.283 42 T C -0.041 174.661 174.700 0.004 0.000 0.988 42 T CA -0.376 61.727 62.100 0.005 0.000 0.957 42 T CB 0.553 69.423 68.868 0.003 0.000 0.930 42 T HN 0.158 nan 8.240 nan 0.000 0.443 43 I N 4.187 124.759 120.570 0.004 0.000 2.494 43 I HA 0.133 4.303 4.170 0.000 0.000 0.289 43 I C 1.085 177.202 176.117 0.000 0.000 1.106 43 I CA 0.489 61.791 61.300 0.002 0.000 1.369 43 I CB 0.136 38.138 38.000 0.002 0.000 1.410 43 I HN 0.674 nan 8.210 nan 0.000 0.523 44 K N 4.154 124.553 120.400 -0.001 0.000 2.506 44 K HA 0.107 4.427 4.320 0.000 0.000 0.204 44 K C 0.652 177.249 176.600 -0.005 0.000 1.045 44 K CA -0.039 56.246 56.287 -0.003 0.000 1.074 44 K CB 1.149 33.648 32.500 -0.002 0.000 0.842 44 K HN 0.438 nan 8.250 nan 0.000 0.514 45 E N 0.744 120.940 120.200 -0.007 0.000 3.275 45 E HA 0.366 4.716 4.350 0.000 0.000 0.182 45 E C -0.930 175.664 176.600 -0.011 0.000 1.217 45 E CA 0.899 57.293 56.400 -0.011 0.000 1.276 45 E CB 0.577 30.268 29.700 -0.015 0.000 1.980 45 E HN 0.131 nan 8.360 nan 0.000 0.516 46 A N -0.028 122.786 122.820 -0.011 0.000 2.435 46 A HA -0.172 4.148 4.320 0.000 0.000 0.686 46 A C -0.362 177.214 177.584 -0.013 0.000 0.138 46 A CA 0.753 52.784 52.037 -0.010 0.000 0.025 46 A CB -1.478 17.519 19.000 -0.006 0.000 3.974 46 A HN 0.342 nan 8.150 nan 0.000 0.548 47 I N 4.493 125.055 120.570 -0.013 0.000 2.404 47 I HA 0.364 4.534 4.170 0.000 0.000 0.293 47 I C -0.801 175.311 176.117 -0.008 0.000 0.992 47 I CA -2.322 58.969 61.300 -0.015 0.000 1.149 47 I CB 1.912 39.899 38.000 -0.022 0.000 1.315 47 I HN 0.691 nan 8.210 nan 0.000 0.446 48 P HA -0.304 nan 4.420 nan 0.000 0.214 48 P C 1.004 178.303 177.300 -0.002 0.000 0.989 48 P CA 1.926 65.023 63.100 -0.005 0.000 1.008 48 P CB -0.202 31.494 31.700 -0.005 0.000 0.747 49 R N -0.233 120.266 120.500 -0.001 0.000 2.343 49 R HA 0.120 4.460 4.340 0.000 0.000 0.182 49 R C 1.481 177.783 176.300 0.003 0.000 0.893 49 R CA 0.959 57.060 56.100 0.002 0.000 1.022 49 R CB -1.921 28.382 30.300 0.004 0.000 0.658 49 R HN 0.371 nan 8.270 nan 0.000 0.521 50 G N -0.038 108.766 108.800 0.006 0.000 2.915 50 G HA2 -0.327 3.633 3.960 0.000 0.000 0.337 50 G HA3 -0.327 3.633 3.960 0.000 0.000 0.337 50 G C -0.039 174.867 174.900 0.010 0.000 1.477 50 G CA 0.494 45.599 45.100 0.008 0.000 0.916 50 G HN 0.590 nan 8.290 nan 0.000 0.550 51 K N -1.300 119.108 120.400 0.012 0.000 2.329 51 K HA 0.443 4.763 4.320 0.000 0.000 0.198 51 K C 1.265 177.870 176.600 0.009 0.000 1.085 51 K CA 0.938 57.232 56.287 0.012 0.000 0.961 51 K CB 0.372 32.882 32.500 0.016 0.000 0.971 51 K HN 1.200 nan 8.250 nan 0.000 0.502 52 V N 0.724 120.644 119.914 0.009 0.000 2.715 52 V HA 0.517 4.637 4.120 0.000 0.000 0.310 52 V C -1.296 174.800 176.094 0.004 0.000 1.054 52 V CA -0.937 61.367 62.300 0.007 0.000 0.928 52 V CB 1.607 33.436 31.823 0.009 0.000 1.007 52 V HN 0.165 nan 8.190 nan 0.000 0.437 53 K N 2.803 123.205 120.400 0.003 0.000 2.328 53 K HA 0.567 4.887 4.320 0.000 0.000 0.246 53 K C -0.709 175.891 176.600 0.000 0.000 0.955 53 K CA -0.978 55.309 56.287 0.001 0.000 0.817 53 K CB 2.021 34.521 32.500 0.001 0.000 1.208 53 K HN 0.796 nan 8.250 nan 0.000 0.432 54 K N 0.706 121.105 120.400 -0.001 0.000 2.484 54 K HA 0.075 4.395 4.320 0.000 0.000 0.280 54 K C 0.641 177.241 176.600 -0.001 0.000 1.013 54 K CA 1.026 57.312 56.287 -0.001 0.000 1.029 54 K CB 0.055 32.553 32.500 -0.003 0.000 0.902 54 K HN 1.016 nan 8.250 nan 0.000 0.481 55 G N 1.796 110.596 108.800 -0.000 0.000 2.238 55 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 55 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 55 G C -0.435 174.465 174.900 0.001 0.000 0.996 55 G CA 0.016 45.116 45.100 0.000 0.000 0.632 55 G HN 0.680 nan 8.290 nan 0.000 0.503 56 D N 0.114 120.515 120.400 0.002 0.000 2.423 56 D HA 0.390 5.030 4.640 0.000 0.000 0.238 56 D C 0.157 176.459 176.300 0.003 0.000 1.142 56 D CA 0.432 54.434 54.000 0.003 0.000 0.884 56 D CB 1.958 42.761 40.800 0.004 0.000 1.199 56 D HN 0.377 nan 8.370 nan 0.000 0.438 57 V N 4.980 124.896 119.914 0.004 0.000 2.320 57 V HA 0.319 4.439 4.120 0.000 0.000 0.268 57 V C -0.784 175.313 176.094 0.006 0.000 1.021 57 V CA -0.334 61.969 62.300 0.004 0.000 0.813 57 V CB -0.104 31.721 31.823 0.003 0.000 1.054 57 V HN 0.345 nan 8.190 nan 0.000 0.444 58 L N 5.158 126.386 121.223 0.008 0.000 2.301 58 L HA 0.670 5.010 4.340 0.000 0.000 0.264 58 L C -0.122 176.758 176.870 0.015 0.000 1.016 58 L CA -1.114 53.732 54.840 0.011 0.000 0.821 58 L CB 2.479 44.544 42.059 0.010 0.000 1.346 58 L HN 0.501 nan 8.230 nan 0.000 0.429 59 K N 0.852 121.263 120.400 0.019 0.000 2.098 59 K HA 0.854 5.174 4.320 0.000 0.000 0.257 59 K C -0.904 175.718 176.600 0.037 0.000 0.999 59 K CA -0.606 55.697 56.287 0.027 0.000 0.924 59 K CB 1.800 34.318 32.500 0.030 0.000 1.028 59 K HN 0.595 nan 8.250 nan 0.000 0.466 60 A N 0.997 123.845 122.820 0.047 0.000 2.594 60 A HA 0.492 4.812 4.320 0.000 0.000 0.295 60 A C -1.035 176.594 177.584 0.074 0.000 1.071 60 A CA -0.789 51.283 52.037 0.059 0.000 0.685 60 A CB 1.687 20.712 19.000 0.042 0.000 1.285 60 A HN 0.784 nan 8.150 nan 0.000 0.405 61 V N 0.540 120.513 119.914 0.098 0.000 2.472 61 V HA 0.737 4.857 4.120 0.000 0.000 0.290 61 V C 0.238 176.334 176.094 0.004 0.000 1.037 61 V CA -0.693 61.655 62.300 0.080 0.000 0.908 61 V CB 0.852 32.778 31.823 0.171 0.000 0.985 61 V HN 0.938 nan 8.190 nan 0.000 0.454 62 V N 4.443 124.340 119.914 -0.029 0.000 3.032 62 V HA 0.160 4.280 4.120 0.000 0.000 0.307 62 V C 1.091 177.126 176.094 -0.099 0.000 1.097 62 V CA 0.623 62.892 62.300 -0.051 0.000 1.191 62 V CB 0.916 32.716 31.823 -0.038 0.000 0.964 62 V HN 0.873 nan 8.190 nan 0.000 0.494 63 V N 2.269 122.113 119.914 -0.116 0.000 3.177 63 V HA 0.267 4.387 4.120 0.000 0.000 0.220 63 V C 0.429 176.346 176.094 -0.295 0.000 1.395 63 V CA 0.255 62.452 62.300 -0.172 0.000 1.317 63 V CB 0.755 32.491 31.823 -0.145 0.000 1.148 63 V HN 0.851 nan 8.190 nan 0.000 0.499 64 R N 0.923 121.216 120.500 -0.346 0.000 2.483 64 R HA 0.598 4.938 4.340 0.000 0.000 0.303 64 R C -0.761 175.445 176.300 -0.157 0.000 0.987 64 R CA -0.013 55.703 56.100 -0.640 0.000 0.881 64 R CB 1.958 31.706 30.300 -0.920 0.000 1.177 64 R HN 0.432 nan 8.270 nan 0.000 0.451 65 T N -1.336 113.297 114.554 0.132 0.000 2.940 65 T HA 0.294 4.644 4.350 0.000 0.000 0.288 65 T C 0.706 175.543 174.700 0.228 0.000 1.033 65 T CA -1.094 61.097 62.100 0.153 0.000 1.033 65 T CB 2.289 71.221 68.868 0.106 0.000 1.079 65 T HN 0.481 nan 8.240 nan 0.000 0.496 66 K N 0.123 120.594 120.400 0.120 0.000 2.486 66 K HA 0.094 4.414 4.320 0.000 0.000 0.194 66 K C 1.724 178.352 176.600 0.046 0.000 1.033 66 K CA 0.559 56.901 56.287 0.090 0.000 1.004 66 K CB 0.064 32.596 32.500 0.053 0.000 0.798 66 K HN 0.644 nan 8.250 nan 0.000 0.495 67 K N -0.427 119.998 120.400 0.041 0.000 2.360 67 K HA 0.058 4.378 4.320 0.000 0.000 0.196 67 K C 0.599 177.201 176.600 0.003 0.000 1.049 67 K CA 0.652 56.938 56.287 -0.000 0.000 1.049 67 K CB 0.430 32.912 32.500 -0.029 0.000 0.881 67 K HN 0.244 nan 8.250 nan 0.000 0.542 68 G N 0.655 109.493 108.800 0.063 0.000 2.575 68 G HA2 -0.285 3.675 3.960 0.000 0.000 0.267 68 G HA3 -0.285 3.675 3.960 0.000 0.000 0.267 68 G C -0.407 174.517 174.900 0.040 0.000 1.264 68 G CA -0.090 45.049 45.100 0.065 0.000 0.935 68 G HN 0.157 nan 8.290 nan 0.000 0.568 69 V N 0.428 120.342 119.914 -0.001 0.000 3.155 69 V HA 1.001 5.121 4.120 0.000 0.000 0.313 69 V C 0.143 176.217 176.094 -0.033 0.000 1.162 69 V CA -0.178 62.121 62.300 -0.001 0.000 1.048 69 V CB 2.003 33.840 31.823 0.024 0.000 1.092 69 V HN 1.474 nan 8.190 nan 0.000 0.447 70 R N 0.338 120.825 120.500 -0.023 0.000 2.560 70 R HA 0.683 5.023 4.340 0.000 0.000 0.267 70 R C -0.614 175.676 176.300 -0.016 0.000 1.150 70 R CA -0.854 55.230 56.100 -0.027 0.000 0.997 70 R CB 1.923 32.205 30.300 -0.031 0.000 1.250 70 R HN 0.530 nan 8.270 nan 0.000 0.433 71 R N 1.819 122.311 120.500 -0.015 0.000 1.933 71 R HA 0.414 4.754 4.340 0.000 0.000 0.167 71 R C -0.966 175.329 176.300 -0.007 0.000 1.823 71 R CA 0.629 56.724 56.100 -0.008 0.000 1.418 71 R CB -1.006 29.291 30.300 -0.004 0.000 1.174 71 R HN 0.582 nan 8.270 nan 0.000 0.476 72 P HA 0.095 nan 4.420 nan 0.000 0.207 72 P C 0.106 177.401 177.300 -0.008 0.000 1.169 72 P CA 0.898 63.995 63.100 -0.006 0.000 0.900 72 P CB -0.194 31.504 31.700 -0.005 0.000 0.747 73 D N -0.745 119.650 120.400 -0.010 0.000 2.350 73 D HA -0.008 4.632 4.640 0.000 0.000 0.216 73 D C 1.356 177.648 176.300 -0.014 0.000 0.968 73 D CA 1.278 55.271 54.000 -0.011 0.000 0.894 73 D CB -0.885 39.908 40.800 -0.011 0.000 0.909 73 D HN 0.491 nan 8.370 nan 0.000 0.520 74 G N 0.496 109.286 108.800 -0.016 0.000 2.141 74 G HA2 -0.281 3.679 3.960 0.000 0.000 0.231 74 G HA3 -0.281 3.679 3.960 0.000 0.000 0.231 74 G C 0.332 175.216 174.900 -0.025 0.000 0.984 74 G CA 0.376 45.464 45.100 -0.019 0.000 0.660 74 G HN 0.776 nan 8.290 nan 0.000 0.525 75 S N -0.958 114.727 115.700 -0.026 0.000 2.573 75 S HA 0.628 5.098 4.470 0.000 0.000 0.277 75 S C 0.338 174.912 174.600 -0.044 0.000 1.346 75 S CA 0.037 58.217 58.200 -0.034 0.000 1.034 75 S CB 2.494 65.675 63.200 -0.031 0.000 0.879 75 S HN 1.090 nan 8.310 nan 0.000 0.528 76 V N 2.360 122.239 119.914 -0.058 0.000 2.815 76 V HA 0.562 4.682 4.120 0.000 0.000 0.314 76 V C -0.264 175.759 176.094 -0.117 0.000 1.064 76 V CA -0.939 61.313 62.300 -0.078 0.000 0.952 76 V CB 1.583 33.361 31.823 -0.075 0.000 1.020 76 V HN 0.909 nan 8.190 nan 0.000 0.439 77 I N 4.137 124.607 120.570 -0.166 0.000 2.476 77 I HA 0.594 4.764 4.170 0.000 0.000 0.281 77 I C -0.284 175.547 176.117 -0.476 0.000 1.040 77 I CA -0.619 60.504 61.300 -0.296 0.000 1.094 77 I CB 1.366 39.195 38.000 -0.285 0.000 1.219 77 I HN 0.694 nan 8.210 nan 0.000 0.450 78 R N 5.066 125.280 120.500 -0.477 0.000 2.637 78 R HA 0.761 5.101 4.340 0.000 0.000 0.291 78 R C -1.691 174.284 176.300 -0.543 0.000 0.963 78 R CA -0.502 55.330 56.100 -0.447 0.000 0.901 78 R CB 1.678 31.874 30.300 -0.173 0.000 1.160 78 R HN 0.288 nan 8.270 nan 0.000 0.457 79 F N 0.596 120.541 119.950 -0.009 0.000 2.461 79 F HA 0.346 4.873 4.527 0.000 0.000 0.332 79 F C 0.865 176.663 175.800 -0.005 0.000 1.073 79 F CA -0.924 57.074 58.000 -0.004 0.000 1.017 79 F CB 0.841 39.840 39.000 -0.002 0.000 1.301 79 F HN 0.516 nan 8.300 nan 0.000 0.492 80 D N -0.562 119.957 120.400 0.199 0.000 2.366 80 D HA 0.177 4.817 4.640 0.000 0.000 0.205 80 D C 0.780 177.134 176.300 0.089 0.000 1.022 80 D CA 0.406 54.468 54.000 0.103 0.000 0.868 80 D CB 0.177 41.017 40.800 0.068 0.000 0.953 80 D HN 0.559 nan 8.370 nan 0.000 0.514 81 G N -0.119 108.742 108.800 0.102 0.000 2.441 81 G HA2 0.375 4.335 3.960 0.000 0.000 0.334 81 G HA3 0.375 4.335 3.960 0.000 0.000 0.334 81 G C -0.337 174.590 174.900 0.044 0.000 1.161 81 G CA -0.583 44.549 45.100 0.053 0.000 0.935 81 G HN -0.150 nan 8.290 nan 0.000 0.488 82 N N 0.411 119.123 118.700 0.021 0.000 2.457 82 N HA 0.573 5.313 4.740 0.000 0.000 0.250 82 N C -0.103 175.395 175.510 -0.020 0.000 0.982 82 N CA -0.096 52.957 53.050 0.006 0.000 0.941 82 N CB 1.729 40.225 38.487 0.016 0.000 1.120 82 N HN 0.708 nan 8.380 nan 0.000 0.505 83 A N 0.904 123.690 122.820 -0.055 0.000 2.437 83 A HA 0.846 5.166 4.320 0.000 0.000 0.292 83 A C -0.803 176.748 177.584 -0.056 0.000 1.173 83 A CA -0.612 51.391 52.037 -0.057 0.000 0.785 83 A CB 1.531 20.485 19.000 -0.077 0.000 1.351 83 A HN 0.659 nan 8.150 nan 0.000 0.431 84 C N -0.792 118.488 119.300 -0.033 0.000 3.307 84 C HA 0.662 5.122 4.460 0.000 0.000 0.333 84 C C -1.795 173.199 174.990 0.007 0.000 1.291 84 C CA -0.229 58.779 59.018 -0.017 0.000 1.273 84 C CB 1.016 28.755 27.740 -0.002 0.000 1.580 84 C HN 0.928 nan 8.230 nan 0.000 0.481 85 V N 4.686 124.615 119.914 0.024 0.000 2.444 85 V HA 0.423 4.543 4.120 0.000 0.000 0.294 85 V C -0.108 176.020 176.094 0.057 0.000 1.022 85 V CA -0.355 61.973 62.300 0.047 0.000 0.850 85 V CB 1.487 33.345 31.823 0.058 0.000 0.992 85 V HN 0.772 nan 8.190 nan 0.000 0.426 86 L N 6.381 127.633 121.223 0.048 0.000 2.453 86 L HA 0.501 4.841 4.340 0.000 0.000 0.272 86 L C -0.030 176.867 176.870 0.045 0.000 1.182 86 L CA 0.197 55.063 54.840 0.043 0.000 0.858 86 L CB 0.160 42.239 42.059 0.033 0.000 1.120 86 L HN 0.586 nan 8.230 nan 0.000 0.474 87 L N -0.224 121.024 121.223 0.040 0.000 2.277 87 L HA 0.624 4.964 4.340 0.000 0.000 0.254 87 L C 0.266 177.143 176.870 0.012 0.000 1.044 87 L CA -1.076 53.780 54.840 0.027 0.000 0.842 87 L CB 1.256 43.333 42.059 0.030 0.000 1.422 87 L HN 0.188 nan 8.230 nan 0.000 0.422 88 N N 1.443 120.142 118.700 -0.003 0.000 2.627 88 N HA -0.095 4.645 4.740 0.000 0.000 0.196 88 N C 0.838 176.344 175.510 -0.007 0.000 1.268 88 N CA 0.784 53.830 53.050 -0.006 0.000 0.904 88 N CB -0.689 37.789 38.487 -0.015 0.000 1.016 88 N HN 0.825 nan 8.380 nan 0.000 0.448 89 N N 0.807 119.506 118.700 -0.002 0.000 3.841 89 N HA -0.329 4.411 4.740 0.000 0.000 0.224 89 N C 0.577 176.082 175.510 -0.007 0.000 0.190 89 N CA 2.178 55.228 53.050 0.001 0.000 3.178 89 N CB -1.490 36.999 38.487 0.002 0.000 1.264 89 N HN 0.466 nan 8.380 nan 0.000 0.308 90 N N 0.188 118.882 118.700 -0.011 0.000 2.415 90 N HA 0.096 4.836 4.740 0.000 0.000 0.176 90 N C 0.824 176.319 175.510 -0.025 0.000 1.042 90 N CA 1.350 54.391 53.050 -0.015 0.000 0.902 90 N CB -0.352 38.128 38.487 -0.011 0.000 0.986 90 N HN 0.305 nan 8.380 nan 0.000 0.447 91 S N 0.284 115.967 115.700 -0.028 0.000 2.557 91 S HA 0.122 4.592 4.470 0.000 0.000 0.223 91 S C -0.015 174.550 174.600 -0.058 0.000 0.969 91 S CA -0.467 57.710 58.200 -0.038 0.000 0.927 91 S CB 0.571 63.754 63.200 -0.029 0.000 0.806 91 S HN 0.200 nan 8.310 nan 0.000 0.489 92 E N 1.288 121.450 120.200 -0.064 0.000 3.500 92 E HA -0.253 4.097 4.350 0.000 0.000 0.337 92 E C -0.393 176.155 176.600 -0.088 0.000 1.533 92 E CA 1.122 57.463 56.400 -0.099 0.000 1.949 92 E CB -0.982 28.606 29.700 -0.187 0.000 1.853 92 E HN 0.385 nan 8.360 nan 0.000 0.459 93 Q N -0.153 119.569 119.800 -0.131 0.000 2.981 93 Q HA -0.124 4.216 4.340 0.000 0.000 0.086 93 Q C -2.249 173.732 176.000 -0.031 0.000 1.576 93 Q CA 1.120 56.874 55.803 -0.082 0.000 0.394 93 Q CB -1.549 27.151 28.738 -0.063 0.000 0.614 93 Q HN 0.370 nan 8.270 nan 0.000 0.320 94 P HA -0.086 nan 4.420 nan 0.000 0.265 94 P C 0.863 178.171 177.300 0.014 0.000 1.167 94 P CA 0.380 63.495 63.100 0.024 0.000 0.760 94 P CB 0.524 32.245 31.700 0.035 0.000 0.783 95 I N 1.157 121.740 120.570 0.022 0.000 2.333 95 I HA -0.060 4.110 4.170 0.000 0.000 0.246 95 I C 1.725 177.856 176.117 0.022 0.000 1.106 95 I CA 1.124 62.435 61.300 0.018 0.000 1.411 95 I CB -0.585 37.427 38.000 0.021 0.000 1.082 95 I HN 0.445 nan 8.210 nan 0.000 0.420 96 G N 0.228 109.049 108.800 0.034 0.000 2.651 96 G HA2 0.228 4.189 3.960 0.000 0.000 0.260 96 G HA3 0.228 4.189 3.960 0.000 0.000 0.260 96 G C 0.125 175.040 174.900 0.024 0.000 1.216 96 G CA 0.073 45.198 45.100 0.042 0.000 0.913 96 G HN 0.318 nan 8.290 nan 0.000 0.535 97 T N -2.306 112.261 114.554 0.020 0.000 3.438 97 T HA 0.642 4.992 4.350 0.000 0.000 0.244 97 T C -0.019 174.659 174.700 -0.037 0.000 1.269 97 T CA -0.593 61.504 62.100 -0.005 0.000 1.371 97 T CB -0.000 68.867 68.868 -0.001 0.000 1.002 97 T HN 0.726 nan 8.240 nan 0.000 0.637 98 R N 0.515 120.974 120.500 -0.070 0.000 3.343 98 R HA 0.436 4.776 4.340 0.000 0.000 0.282 98 R C -2.177 173.956 176.300 -0.278 0.000 0.974 98 R CA -0.686 55.292 56.100 -0.204 0.000 0.857 98 R CB 0.737 30.875 30.300 -0.270 0.000 1.322 98 R HN 0.418 nan 8.270 nan 0.000 0.537 99 I N 2.118 122.407 120.570 -0.469 0.000 2.656 99 I HA 0.407 4.577 4.170 0.000 0.000 0.292 99 I C -1.236 174.560 176.117 -0.534 0.000 1.144 99 I CA -0.709 60.372 61.300 -0.365 0.000 1.038 99 I CB 2.128 40.046 38.000 -0.137 0.000 1.244 99 I HN 0.396 nan 8.210 nan 0.000 0.420 100 F N 3.892 123.831 119.950 -0.018 0.000 2.443 100 F HA 0.778 5.305 4.527 0.000 0.000 0.369 100 F C 0.609 176.392 175.800 -0.029 0.000 1.090 100 F CA -0.748 57.242 58.000 -0.017 0.000 1.129 100 F CB 1.462 40.454 39.000 -0.013 0.000 1.367 100 F HN 0.573 nan 8.300 nan 0.000 0.465 101 G N 2.404 111.256 108.800 0.086 0.000 2.353 101 G HA2 0.263 4.223 3.960 0.000 0.000 0.308 101 G HA3 0.263 4.223 3.960 0.000 0.000 0.308 101 G C -3.406 171.494 174.900 0.000 0.000 1.418 101 G CA -1.213 43.911 45.100 0.040 0.000 0.966 101 G HN 0.156 nan 8.290 nan 0.000 0.638 102 P HA 0.457 nan 4.420 nan 0.000 0.271 102 P C 0.565 177.837 177.300 -0.046 0.000 1.233 102 P CA 0.339 63.467 63.100 0.047 0.000 0.789 102 P CB 1.344 33.166 31.700 0.203 0.000 0.951 103 V N -2.355 117.568 119.914 0.015 0.000 5.412 103 V HA 0.879 4.999 4.120 0.000 0.000 0.289 103 V C -0.133 176.016 176.094 0.091 0.000 1.523 103 V CA -0.273 62.013 62.300 -0.024 0.000 0.771 103 V CB 0.889 32.700 31.823 -0.021 0.000 1.379 103 V HN 0.753 nan 8.190 nan 0.000 0.431 104 T N 0.158 114.748 114.554 0.060 0.000 3.393 104 T HA 0.303 4.653 4.350 0.000 0.000 0.359 104 T C 0.177 174.900 174.700 0.038 0.000 1.380 104 T CA -0.086 62.068 62.100 0.091 0.000 1.132 104 T CB 1.495 70.442 68.868 0.132 0.000 1.284 104 T HN 1.144 nan 8.240 nan 0.000 0.477 105 R N 2.450 122.972 120.500 0.038 0.000 2.343 105 R HA 0.074 4.414 4.340 0.000 0.000 0.202 105 R C 0.329 176.638 176.300 0.015 0.000 1.023 105 R CA 0.765 56.879 56.100 0.023 0.000 1.084 105 R CB -0.067 30.247 30.300 0.022 0.000 0.956 105 R HN 0.507 nan 8.270 nan 0.000 0.478 106 E N 1.086 121.292 120.200 0.010 0.000 2.285 106 E HA -0.032 4.318 4.350 0.000 0.000 0.194 106 E C 1.656 178.235 176.600 -0.036 0.000 0.997 106 E CA 0.854 57.250 56.400 -0.006 0.000 0.845 106 E CB 0.132 29.831 29.700 -0.002 0.000 0.782 106 E HN 0.568 nan 8.360 nan 0.000 0.491 107 L N -0.978 120.212 121.223 -0.055 0.000 2.808 107 L HA 0.367 4.707 4.340 0.000 0.000 0.246 107 L C 1.226 178.099 176.870 0.004 0.000 1.153 107 L CA -0.071 54.698 54.840 -0.118 0.000 0.956 107 L CB 0.184 42.080 42.059 -0.273 0.000 1.270 107 L HN -0.065 nan 8.230 nan 0.000 0.528 108 R N 0.943 121.461 120.500 0.030 0.000 2.369 108 R HA 0.054 4.394 4.340 0.000 0.000 0.200 108 R C 0.468 176.819 176.300 0.084 0.000 1.046 108 R CA 0.553 56.690 56.100 0.062 0.000 1.057 108 R CB -0.830 29.494 30.300 0.040 0.000 0.888 108 R HN 0.543 nan 8.270 nan 0.000 0.474 109 S N 0.642 116.404 115.700 0.103 0.000 2.516 109 S HA 0.033 4.503 4.470 0.000 0.000 0.282 109 S C 0.431 175.115 174.600 0.141 0.000 1.286 109 S CA -0.339 57.929 58.200 0.114 0.000 1.066 109 S CB 1.187 64.456 63.200 0.116 0.000 0.884 109 S HN 0.504 nan 8.310 nan 0.000 0.491 110 E N 2.189 122.439 120.200 0.082 0.000 2.884 110 E HA -0.422 3.928 4.350 0.000 0.000 0.222 110 E C 1.893 178.513 176.600 0.034 0.000 0.949 110 E CA 2.569 58.999 56.400 0.051 0.000 1.651 110 E CB -0.571 29.150 29.700 0.034 0.000 1.584 110 E HN 0.967 nan 8.360 nan 0.000 0.443 111 K N 0.500 120.910 120.400 0.017 0.000 2.062 111 K HA -0.096 4.224 4.320 0.000 0.000 0.205 111 K C 1.560 178.048 176.600 -0.186 0.000 1.051 111 K CA 1.558 57.768 56.287 -0.128 0.000 0.941 111 K CB -0.308 32.036 32.500 -0.260 0.000 0.719 111 K HN 0.181 nan 8.250 nan 0.000 0.440 112 F N 1.534 121.484 119.950 0.001 0.000 2.703 112 F HA 0.150 4.677 4.527 0.000 0.000 0.299 112 F C 1.910 177.708 175.800 -0.003 0.000 1.229 112 F CA -0.247 57.753 58.000 -0.001 0.000 1.430 112 F CB -0.178 38.822 39.000 0.001 0.000 1.053 112 F HN -0.030 nan 8.300 nan 0.000 0.513 113 M N 0.790 120.447 119.600 0.095 0.000 2.086 113 M HA -0.211 4.269 4.480 0.000 0.000 0.261 113 M C 2.466 178.795 176.300 0.048 0.000 1.067 113 M CA 1.686 57.023 55.300 0.062 0.000 1.116 113 M CB -0.243 32.373 32.600 0.027 0.000 1.348 113 M HN -0.027 nan 8.290 nan 0.000 0.407 114 K N 0.153 120.571 120.400 0.029 0.000 2.160 114 K HA -0.147 4.173 4.320 0.000 0.000 0.206 114 K C 1.364 177.982 176.600 0.029 0.000 1.047 114 K CA 1.629 57.926 56.287 0.017 0.000 0.930 114 K CB -0.622 31.878 32.500 -0.000 0.000 0.720 114 K HN 0.343 nan 8.250 nan 0.000 0.450 115 I N 1.178 121.787 120.570 0.065 0.000 2.110 115 I HA -0.214 3.956 4.170 0.000 0.000 0.236 115 I C 2.068 178.203 176.117 0.030 0.000 1.068 115 I CA 1.308 62.643 61.300 0.058 0.000 1.333 115 I CB -0.547 37.516 38.000 0.105 0.000 1.054 115 I HN 0.240 nan 8.210 nan 0.000 0.402 116 I N -1.829 118.767 120.570 0.043 0.000 2.315 116 I HA -0.278 3.892 4.170 0.000 0.000 0.251 116 I C 2.440 178.564 176.117 0.012 0.000 1.125 116 I CA 1.429 62.744 61.300 0.025 0.000 1.392 116 I CB -1.096 36.926 38.000 0.035 0.000 1.065 116 I HN 0.070 nan 8.210 nan 0.000 0.424 117 S N 1.762 117.469 115.700 0.012 0.000 2.359 117 S HA -0.018 4.452 4.470 0.000 0.000 0.223 117 S C 1.112 175.704 174.600 -0.013 0.000 1.039 117 S CA 0.854 59.054 58.200 0.000 0.000 1.042 117 S CB -0.630 62.570 63.200 -0.001 0.000 0.915 117 S HN 0.327 nan 8.310 nan 0.000 0.439 118 L N 1.840 123.050 121.223 -0.021 0.000 2.534 118 L HA 0.078 4.418 4.340 0.000 0.000 0.271 118 L C 1.660 178.501 176.870 -0.049 0.000 1.178 118 L CA -0.364 54.449 54.840 -0.045 0.000 0.907 118 L CB -0.036 41.986 42.059 -0.062 0.000 1.164 118 L HN 0.218 nan 8.230 nan 0.000 0.482 119 A N 5.978 128.766 122.820 -0.054 0.000 1.899 119 A HA -0.263 4.057 4.320 0.000 0.000 0.230 119 A C -0.079 177.484 177.584 -0.034 0.000 1.593 119 A CA 2.084 54.095 52.037 -0.043 0.000 0.728 119 A CB -2.153 16.817 19.000 -0.050 0.000 0.848 119 A HN 0.831 nan 8.150 nan 0.000 0.490 120 P HA -0.236 nan 4.420 nan 0.000 0.256 120 P C 0.641 177.939 177.300 -0.003 0.000 0.820 120 P CA 2.048 65.132 63.100 -0.027 0.000 1.100 120 P CB -0.225 31.455 31.700 -0.033 0.000 0.800 121 E N -2.652 117.554 120.200 0.009 0.000 2.378 121 E HA 0.342 4.692 4.350 0.000 0.000 0.173 121 E C -0.135 176.484 176.600 0.031 0.000 0.853 121 E CA -0.949 55.466 56.400 0.026 0.000 0.866 121 E CB 0.411 30.139 29.700 0.046 0.000 2.077 121 E HN -0.093 nan 8.360 nan 0.000 0.408 122 V N 0.000 119.942 119.914 0.047 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.328 62.300 0.047 0.000 1.235 122 V CB 0.000 31.866 31.823 0.071 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556