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 3i1p_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 0.000 176.378 176.300 0.130 0.000 1.140 1 M CA 0.000 55.334 55.300 0.057 0.000 0.988 1 M CB 0.000 32.523 32.600 -0.129 0.000 1.302 2 I N 2.171 122.833 120.570 0.152 0.000 3.233 2 I HA 0.291 4.461 4.170 0.000 0.000 0.228 2 I C 0.932 177.124 176.117 0.125 0.000 1.039 2 I CA 2.085 63.453 61.300 0.113 0.000 1.455 2 I CB -0.235 37.809 38.000 0.074 0.000 1.311 2 I HN 1.022 nan 8.210 nan 0.000 0.437 3 Q N 0.625 120.475 119.800 0.084 0.000 0.647 3 Q HA -0.182 4.158 4.340 0.000 0.000 0.152 3 Q C -0.674 175.330 176.000 0.006 0.000 1.120 3 Q CA 0.020 55.833 55.803 0.018 0.000 0.199 3 Q CB -1.250 27.491 28.738 0.006 0.000 5.568 3 Q HN 0.400 nan 8.270 nan 0.000 0.288 4 E N 1.925 122.112 120.200 -0.022 0.000 2.437 4 E HA -0.055 4.295 4.350 0.000 0.000 0.263 4 E C 0.149 176.747 176.600 -0.004 0.000 1.030 4 E CA 0.839 57.228 56.400 -0.018 0.000 0.934 4 E CB 0.322 30.002 29.700 -0.034 0.000 0.943 4 E HN 0.490 nan 8.360 nan 0.000 0.444 5 Q N -0.274 119.525 119.800 -0.001 0.000 1.149 5 Q HA -0.216 4.124 4.340 0.000 0.000 0.300 5 Q C -0.503 175.505 176.000 0.013 0.000 1.014 5 Q CA 1.267 57.073 55.803 0.005 0.000 0.726 5 Q CB -1.946 26.795 28.738 0.005 0.000 4.217 5 Q HN 0.882 nan 8.270 nan 0.000 0.463 6 T N -0.606 113.958 114.554 0.018 0.000 0.732 6 T HA -0.104 4.246 4.350 0.000 0.000 0.754 6 T C -0.284 174.427 174.700 0.019 0.000 0.989 6 T CA 0.677 62.792 62.100 0.024 0.000 3.981 6 T CB -0.541 68.348 68.868 0.034 0.000 2.250 6 T HN 0.486 nan 8.240 nan 0.000 0.392 7 M N 3.992 123.602 119.600 0.017 0.000 2.108 7 M HA 0.549 5.029 4.480 0.000 0.000 0.347 7 M C -0.674 175.634 176.300 0.013 0.000 1.326 7 M CA -0.475 54.832 55.300 0.012 0.000 1.126 7 M CB 0.101 32.707 32.600 0.009 0.000 1.606 7 M HN 0.543 nan 8.290 nan 0.000 0.462 8 L N 4.201 125.431 121.223 0.012 0.000 2.334 8 L HA 0.547 4.887 4.340 0.000 0.000 0.272 8 L C 0.020 176.893 176.870 0.005 0.000 1.020 8 L CA -0.278 54.569 54.840 0.011 0.000 0.812 8 L CB 1.511 43.578 42.059 0.014 0.000 1.264 8 L HN 0.637 nan 8.230 nan 0.000 0.439 9 N N -0.332 118.369 118.700 0.001 0.000 2.495 9 N HA 0.516 5.256 4.740 0.000 0.000 0.280 9 N C -1.222 174.286 175.510 -0.003 0.000 1.168 9 N CA -0.879 52.167 53.050 -0.006 0.000 0.978 9 N CB 1.963 40.443 38.487 -0.011 0.000 1.191 9 N HN 0.202 nan 8.380 nan 0.000 0.497 10 V N 1.493 121.404 119.914 -0.005 0.000 2.383 10 V HA 0.284 4.404 4.120 0.000 0.000 0.275 10 V C 0.548 176.667 176.094 0.043 0.000 1.036 10 V CA -0.083 62.226 62.300 0.014 0.000 0.889 10 V CB 0.831 32.661 31.823 0.011 0.000 0.985 10 V HN 0.926 nan 8.190 nan 0.000 0.459 11 A N 4.385 127.246 122.820 0.069 0.000 2.278 11 A HA 0.218 4.538 4.320 0.000 0.000 0.212 11 A C 0.610 178.332 177.584 0.231 0.000 1.213 11 A CA 0.114 52.227 52.037 0.125 0.000 0.840 11 A CB -0.426 18.598 19.000 0.039 0.000 0.866 11 A HN 0.858 nan 8.150 nan 0.000 0.489 12 D N -0.751 119.785 120.400 0.227 0.000 2.654 12 D HA 0.214 4.854 4.640 0.000 0.000 0.255 12 D C -0.462 176.090 176.300 0.420 0.000 1.101 12 D CA -0.803 53.358 54.000 0.270 0.000 1.116 12 D CB -0.104 40.768 40.800 0.120 0.000 1.348 12 D HN 0.390 nan 8.370 nan 0.000 0.609 13 N N -1.398 117.537 118.700 0.391 0.000 2.495 13 N HA 0.339 5.079 4.740 0.000 0.000 0.280 13 N C -0.585 175.002 175.510 0.128 0.000 1.168 13 N CA -0.736 52.503 53.050 0.315 0.000 0.978 13 N CB 1.159 39.854 38.487 0.346 0.000 1.191 13 N HN 0.482 nan 8.380 nan 0.000 0.497 14 S N -0.422 115.321 115.700 0.072 0.000 3.312 14 S HA -0.030 4.440 4.470 0.000 0.000 0.667 14 S C 0.659 175.275 174.600 0.026 0.000 0.777 14 S CA 0.742 58.964 58.200 0.036 0.000 1.365 14 S CB -1.424 61.799 63.200 0.038 0.000 1.146 14 S HN 1.524 nan 8.310 nan 0.000 0.726 15 G N 2.154 110.958 108.800 0.007 0.000 2.870 15 G HA2 0.449 4.409 3.960 0.000 0.000 0.216 15 G HA3 0.449 4.409 3.960 0.000 0.000 0.216 15 G C 0.581 175.475 174.900 -0.010 0.000 0.973 15 G CA 1.046 46.148 45.100 0.004 0.000 0.807 15 G HN 2.398 nan 8.290 nan 0.000 0.573 16 A N -0.200 122.604 122.820 -0.026 0.000 6.243 16 A HA -0.096 4.224 4.320 0.000 0.000 0.382 16 A C 1.168 178.730 177.584 -0.037 0.000 1.885 16 A CA 2.033 54.044 52.037 -0.042 0.000 1.128 16 A CB -0.935 18.045 19.000 -0.032 0.000 1.259 16 A HN 1.265 nan 8.150 nan 0.000 0.486 17 R N 0.366 120.843 120.500 -0.038 0.000 2.244 17 R HA 0.227 4.567 4.340 0.000 0.000 0.111 17 R C 0.239 176.529 176.300 -0.017 0.000 0.601 17 R CA 0.264 56.346 56.100 -0.030 0.000 1.800 17 R CB -0.137 30.145 30.300 -0.030 0.000 0.620 17 R HN 0.808 nan 8.270 nan 0.000 0.671 18 R N -0.145 120.348 120.500 -0.012 0.000 3.036 18 R HA -0.180 4.160 4.340 0.000 0.000 0.186 18 R C -1.182 175.117 176.300 -0.003 0.000 0.923 18 R CA 0.276 56.373 56.100 -0.006 0.000 0.922 18 R CB -0.936 29.360 30.300 -0.006 0.000 2.283 18 R HN 0.183 nan 8.270 nan 0.000 0.400 19 V N 5.252 125.167 119.914 0.001 0.000 2.623 19 V HA 0.345 4.465 4.120 0.000 0.000 0.304 19 V C -0.004 176.094 176.094 0.007 0.000 1.054 19 V CA -0.681 61.622 62.300 0.005 0.000 0.882 19 V CB 1.961 33.788 31.823 0.007 0.000 1.002 19 V HN 0.604 nan 8.190 nan 0.000 0.424 20 M N 4.863 124.467 119.600 0.007 0.000 2.336 20 M HA 0.555 5.035 4.480 0.000 0.000 0.342 20 M C -0.141 176.164 176.300 0.008 0.000 1.128 20 M CA -0.229 55.075 55.300 0.007 0.000 1.016 20 M CB 1.278 33.881 32.600 0.004 0.000 1.665 20 M HN 0.830 nan 8.290 nan 0.000 0.445 21 C N 6.074 125.380 119.300 0.010 0.000 2.662 21 C HA 0.365 4.825 4.460 0.000 0.000 0.420 21 C C 1.267 176.258 174.990 0.002 0.000 1.314 21 C CA -0.205 58.818 59.018 0.009 0.000 1.963 21 C CB -0.962 26.786 27.740 0.014 0.000 2.686 21 C HN 0.995 nan 8.230 nan 0.000 0.609 22 I N 0.502 121.071 120.570 -0.001 0.000 4.557 22 I HA 0.534 4.704 4.170 0.000 0.000 0.333 22 I C -0.280 175.828 176.117 -0.015 0.000 1.332 22 I CA -0.092 61.202 61.300 -0.009 0.000 1.240 22 I CB -0.160 37.837 38.000 -0.007 0.000 1.312 22 I HN 0.429 nan 8.210 nan 0.000 0.457 23 K N 1.345 121.739 120.400 -0.011 0.000 2.575 23 K HA 0.439 4.759 4.320 0.000 0.000 0.255 23 K C -1.274 175.321 176.600 -0.008 0.000 0.953 23 K CA -0.336 55.941 56.287 -0.017 0.000 0.840 23 K CB 2.277 34.768 32.500 -0.014 0.000 1.303 23 K HN -0.044 nan 8.250 nan 0.000 0.438 24 V N 6.036 125.940 119.914 -0.017 0.000 2.222 24 V HA 0.252 4.372 4.120 0.000 0.000 0.253 24 V C 0.503 176.597 176.094 0.001 0.000 1.210 24 V CA -0.794 61.503 62.300 -0.004 0.000 1.079 24 V CB -1.307 30.507 31.823 -0.016 0.000 1.265 24 V HN 0.583 nan 8.190 nan 0.000 0.494 25 L N 1.486 122.715 121.223 0.011 0.000 2.476 25 L HA 0.875 5.215 4.340 0.000 0.000 0.264 25 L C 1.197 178.081 176.870 0.024 0.000 1.224 25 L CA 0.509 55.358 54.840 0.015 0.000 0.821 25 L CB -0.106 41.965 42.059 0.019 0.000 1.101 25 L HN 0.604 nan 8.230 nan 0.000 0.488 26 G N -0.145 108.670 108.800 0.025 0.000 2.255 26 G HA2 0.048 4.008 3.960 0.000 0.000 0.196 26 G HA3 0.048 4.008 3.960 0.000 0.000 0.196 26 G C 0.179 175.096 174.900 0.028 0.000 0.998 26 G CA -0.368 44.750 45.100 0.030 0.000 0.656 26 G HN 1.358 nan 8.290 nan 0.000 0.490 27 G N -0.358 108.458 108.800 0.026 0.000 2.746 27 G HA2 0.582 4.542 3.960 0.000 0.000 0.297 27 G HA3 0.582 4.542 3.960 0.000 0.000 0.297 27 G C -0.470 174.452 174.900 0.036 0.000 1.426 27 G CA 0.491 45.610 45.100 0.031 0.000 0.989 27 G HN 0.892 nan 8.290 nan 0.000 0.520 28 S N 2.252 117.980 115.700 0.047 0.000 2.498 28 S HA 0.299 4.769 4.470 0.000 0.000 0.314 28 S C 0.519 175.205 174.600 0.143 0.000 1.141 28 S CA -0.085 58.155 58.200 0.066 0.000 1.087 28 S CB -0.195 63.037 63.200 0.054 0.000 1.178 28 S HN 0.950 nan 8.310 nan 0.000 0.533 29 H N 1.008 120.066 119.070 -0.019 0.000 3.031 29 H HA -0.123 4.433 4.556 0.000 0.000 0.293 29 H C 0.340 175.642 175.328 -0.043 0.000 1.305 29 H CA 0.506 56.536 56.048 -0.030 0.000 1.162 29 H CB -1.104 28.644 29.762 -0.023 0.000 1.341 29 H HN 0.626 nan 8.280 nan 0.000 0.413 30 R N -0.533 120.005 120.500 0.063 0.000 2.896 30 R HA 0.285 4.625 4.340 0.000 0.000 0.258 30 R C 1.626 177.888 176.300 -0.064 0.000 1.240 30 R CA 0.250 56.364 56.100 0.023 0.000 1.109 30 R CB 0.535 30.838 30.300 0.006 0.000 1.081 30 R HN 0.231 nan 8.270 nan 0.000 0.562 31 R N -1.246 119.160 120.500 -0.157 0.000 3.901 31 R HA 0.182 4.522 4.340 0.000 0.000 0.145 31 R C -0.135 175.842 176.300 -0.538 0.000 1.166 31 R CA 0.583 56.384 56.100 -0.498 0.000 1.031 31 R CB -0.137 29.665 30.300 -0.830 0.000 1.380 31 R HN 0.390 nan 8.270 nan 0.000 0.464 32 Y N 0.119 120.432 120.300 0.021 0.000 2.567 32 Y HA 0.752 5.302 4.550 0.000 0.000 0.333 32 Y C 0.258 176.167 175.900 0.015 0.000 1.106 32 Y CA -1.225 56.885 58.100 0.016 0.000 1.157 32 Y CB 1.268 39.738 38.460 0.016 0.000 1.277 32 Y HN 0.180 nan 8.280 nan 0.000 0.490 33 A N 0.253 123.180 122.820 0.178 0.000 2.313 33 A HA 0.942 5.262 4.320 0.000 0.000 0.323 33 A C -0.294 177.344 177.584 0.089 0.000 1.133 33 A CA -0.393 51.705 52.037 0.102 0.000 0.847 33 A CB 1.088 20.129 19.000 0.068 0.000 1.308 33 A HN 1.128 nan 8.150 nan 0.000 0.475 34 G N -0.689 108.142 108.800 0.053 0.000 2.455 34 G HA2 0.608 4.568 3.960 0.000 0.000 0.298 34 G HA3 0.608 4.568 3.960 0.000 0.000 0.298 34 G C 0.104 175.010 174.900 0.011 0.000 1.349 34 G CA 0.688 45.811 45.100 0.038 0.000 1.220 34 G HN 2.241 nan 8.290 nan 0.000 0.598 35 V N 0.911 120.834 119.914 0.014 0.000 0.682 35 V HA -0.395 3.725 4.120 0.000 0.000 0.092 35 V C 2.564 178.603 176.094 -0.091 0.000 0.911 35 V CA 2.625 64.913 62.300 -0.019 0.000 3.124 35 V CB -1.459 30.369 31.823 0.008 0.000 0.267 35 V HN 2.241 nan 8.190 nan 0.000 0.218 36 G N 1.926 110.645 108.800 -0.136 0.000 2.527 36 G HA2 -0.033 3.927 3.960 0.000 0.000 0.219 36 G HA3 -0.033 3.927 3.960 0.000 0.000 0.219 36 G C 0.297 175.084 174.900 -0.188 0.000 1.117 36 G CA 0.875 45.815 45.100 -0.266 0.000 0.759 36 G HN 0.924 nan 8.290 nan 0.000 0.556 37 D N 0.083 120.440 120.400 -0.071 0.000 2.382 37 D HA 0.265 4.905 4.640 0.000 0.000 0.245 37 D C 0.524 176.840 176.300 0.026 0.000 1.120 37 D CA 0.059 54.055 54.000 -0.007 0.000 0.890 37 D CB 1.597 42.408 40.800 0.018 0.000 1.201 37 D HN 0.037 nan 8.370 nan 0.000 0.433 38 I N 2.550 123.157 120.570 0.062 0.000 2.488 38 I HA 0.288 4.458 4.170 0.000 0.000 0.299 38 I C 0.037 176.187 176.117 0.055 0.000 0.984 38 I CA -0.720 60.630 61.300 0.084 0.000 1.250 38 I CB 1.248 39.317 38.000 0.115 0.000 1.389 38 I HN 0.061 nan 8.210 nan 0.000 0.488 39 I N 3.799 124.399 120.570 0.050 0.000 2.533 39 I HA 0.364 4.534 4.170 0.000 0.000 0.290 39 I C -0.312 175.823 176.117 0.029 0.000 1.056 39 I CA -1.155 60.165 61.300 0.034 0.000 1.057 39 I CB 1.348 39.367 38.000 0.031 0.000 1.240 39 I HN 0.437 nan 8.210 nan 0.000 0.423 40 K N 4.118 124.530 120.400 0.019 0.000 2.350 40 K HA 0.556 4.876 4.320 0.000 0.000 0.279 40 K C -1.135 175.472 176.600 0.012 0.000 1.027 40 K CA 0.189 56.485 56.287 0.014 0.000 0.969 40 K CB 0.573 33.078 32.500 0.007 0.000 0.954 40 K HN 0.583 nan 8.250 nan 0.000 0.474 41 I N 1.622 122.198 120.570 0.011 0.000 2.969 41 I HA 0.331 4.501 4.170 0.000 0.000 0.307 41 I C -1.010 175.111 176.117 0.007 0.000 1.149 41 I CA -0.147 61.159 61.300 0.010 0.000 1.008 41 I CB 2.752 40.761 38.000 0.015 0.000 1.232 41 I HN 0.591 nan 8.210 nan 0.000 0.435 42 T N 6.038 120.595 114.554 0.005 0.000 2.833 42 T HA 0.496 4.846 4.350 0.000 0.000 0.297 42 T C -0.182 174.520 174.700 0.003 0.000 1.015 42 T CA -0.340 61.762 62.100 0.003 0.000 0.963 42 T CB 0.502 69.370 68.868 0.001 0.000 0.955 42 T HN 0.182 nan 8.240 nan 0.000 0.449 43 I N 4.153 124.724 120.570 0.003 0.000 2.671 43 I HA 0.064 4.234 4.170 0.000 0.000 0.285 43 I C 1.185 177.302 176.117 -0.000 0.000 1.148 43 I CA 0.691 61.992 61.300 0.002 0.000 1.386 43 I CB 0.095 38.096 38.000 0.002 0.000 1.406 43 I HN 0.659 nan 8.210 nan 0.000 0.540 44 K N 4.147 124.546 120.400 -0.001 0.000 2.413 44 K HA 0.074 4.394 4.320 0.000 0.000 0.204 44 K C 0.800 177.397 176.600 -0.005 0.000 1.041 44 K CA 0.004 56.289 56.287 -0.003 0.000 1.082 44 K CB 1.089 33.588 32.500 -0.002 0.000 0.871 44 K HN 0.466 nan 8.250 nan 0.000 0.535 45 E N 0.632 120.828 120.200 -0.006 0.000 3.312 45 E HA 0.305 4.655 4.350 0.000 0.000 0.178 45 E C -0.948 175.646 176.600 -0.011 0.000 1.204 45 E CA 0.854 57.248 56.400 -0.010 0.000 1.335 45 E CB 0.537 30.229 29.700 -0.014 0.000 1.680 45 E HN 0.115 nan 8.360 nan 0.000 0.503 46 A N 0.364 123.177 122.820 -0.011 0.000 2.428 46 A HA -0.202 4.118 4.320 0.000 0.000 0.683 46 A C -0.234 177.342 177.584 -0.013 0.000 0.144 46 A CA 0.851 52.882 52.037 -0.010 0.000 0.064 46 A CB -1.514 17.483 19.000 -0.006 0.000 3.958 46 A HN 0.358 nan 8.150 nan 0.000 0.546 47 I N 5.210 125.772 120.570 -0.014 0.000 2.353 47 I HA 0.272 4.442 4.170 0.000 0.000 0.293 47 I C -0.515 175.596 176.117 -0.010 0.000 0.992 47 I CA -2.097 59.194 61.300 -0.016 0.000 1.268 47 I CB 1.660 39.647 38.000 -0.022 0.000 1.387 47 I HN 0.690 nan 8.210 nan 0.000 0.478 48 P HA -0.281 nan 4.420 nan 0.000 0.225 48 P C 0.735 178.033 177.300 -0.004 0.000 1.154 48 P CA 1.870 64.966 63.100 -0.006 0.000 0.933 48 P CB -0.078 31.618 31.700 -0.007 0.000 0.790 49 R N -0.448 120.050 120.500 -0.003 0.000 0.815 49 R HA 0.383 4.723 4.340 0.000 0.000 0.063 49 R C 1.471 177.772 176.300 0.002 0.000 0.638 49 R CA 0.258 56.358 56.100 0.000 0.000 2.117 49 R CB -1.547 28.754 30.300 0.002 0.000 0.568 49 R HN 0.238 nan 8.270 nan 0.000 0.775 50 G N 0.032 108.835 108.800 0.005 0.000 2.698 50 G HA2 -0.329 3.631 3.960 0.000 0.000 0.233 50 G HA3 -0.329 3.631 3.960 0.000 0.000 0.233 50 G C -0.005 174.900 174.900 0.008 0.000 1.352 50 G CA 0.521 45.626 45.100 0.008 0.000 0.879 50 G HN 0.602 nan 8.290 nan 0.000 0.567 51 K N -1.330 119.076 120.400 0.010 0.000 2.273 51 K HA 0.458 4.778 4.320 0.000 0.000 0.206 51 K C 1.367 177.970 176.600 0.006 0.000 1.072 51 K CA 0.911 57.203 56.287 0.009 0.000 0.953 51 K CB 0.245 32.752 32.500 0.012 0.000 1.043 51 K HN 1.119 nan 8.250 nan 0.000 0.477 52 V N 1.333 121.251 119.914 0.007 0.000 2.612 52 V HA 0.444 4.564 4.120 0.000 0.000 0.301 52 V C -0.872 175.224 176.094 0.003 0.000 1.046 52 V CA -0.941 61.361 62.300 0.005 0.000 0.946 52 V CB 1.343 33.170 31.823 0.006 0.000 1.003 52 V HN 0.236 nan 8.190 nan 0.000 0.459 53 K N 2.520 122.920 120.400 0.001 0.000 2.221 53 K HA 0.560 4.880 4.320 0.000 0.000 0.243 53 K C -0.655 175.944 176.600 -0.001 0.000 0.968 53 K CA -1.044 55.242 56.287 -0.000 0.000 0.846 53 K CB 1.671 34.171 32.500 -0.001 0.000 1.141 53 K HN 0.727 nan 8.250 nan 0.000 0.434 54 K N 0.765 121.164 120.400 -0.002 0.000 2.430 54 K HA 0.101 4.421 4.320 0.000 0.000 0.280 54 K C 0.484 177.083 176.600 -0.002 0.000 1.063 54 K CA 0.806 57.092 56.287 -0.002 0.000 1.071 54 K CB 0.085 32.583 32.500 -0.003 0.000 0.899 54 K HN 1.031 nan 8.250 nan 0.000 0.473 55 G N 2.471 111.271 108.800 -0.001 0.000 2.480 55 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 55 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 55 G C -0.567 174.333 174.900 -0.000 0.000 1.004 55 G CA -0.332 44.768 45.100 -0.001 0.000 0.696 55 G HN 0.635 nan 8.290 nan 0.000 0.478 56 D N 0.304 120.704 120.400 0.000 0.000 2.443 56 D HA 0.352 4.992 4.640 0.000 0.000 0.239 56 D C 0.193 176.494 176.300 0.002 0.000 1.136 56 D CA 0.405 54.405 54.000 0.001 0.000 0.879 56 D CB 2.252 43.053 40.800 0.002 0.000 1.195 56 D HN 0.345 nan 8.370 nan 0.000 0.443 57 V N 4.689 124.604 119.914 0.002 0.000 2.320 57 V HA 0.269 4.389 4.120 0.000 0.000 0.257 57 V C -0.771 175.325 176.094 0.004 0.000 0.996 57 V CA -0.357 61.945 62.300 0.003 0.000 0.928 57 V CB -0.363 31.461 31.823 0.001 0.000 1.169 57 V HN 0.329 nan 8.190 nan 0.000 0.475 58 L N 5.043 126.269 121.223 0.006 0.000 2.330 58 L HA 0.630 4.970 4.340 0.000 0.000 0.271 58 L C 0.288 177.165 176.870 0.012 0.000 1.013 58 L CA -0.947 53.897 54.840 0.007 0.000 0.816 58 L CB 2.180 44.243 42.059 0.006 0.000 1.287 58 L HN 0.477 nan 8.230 nan 0.000 0.435 59 K N 1.403 121.811 120.400 0.014 0.000 2.120 59 K HA 0.805 5.125 4.320 0.000 0.000 0.245 59 K C -0.690 175.929 176.600 0.031 0.000 1.024 59 K CA -0.573 55.728 56.287 0.023 0.000 0.906 59 K CB 1.268 33.784 32.500 0.025 0.000 1.051 59 K HN 0.610 nan 8.250 nan 0.000 0.491 60 A N 0.286 123.132 122.820 0.044 0.000 2.609 60 A HA 0.484 4.804 4.320 0.000 0.000 0.291 60 A C -1.136 176.498 177.584 0.083 0.000 1.096 60 A CA -0.657 51.414 52.037 0.057 0.000 0.684 60 A CB 1.554 20.580 19.000 0.044 0.000 1.282 60 A HN 0.791 nan 8.150 nan 0.000 0.412 61 V N -0.096 119.885 119.914 0.113 0.000 2.435 61 V HA 0.745 4.865 4.120 0.000 0.000 0.290 61 V C 0.139 176.270 176.094 0.061 0.000 1.030 61 V CA -0.759 61.617 62.300 0.127 0.000 0.881 61 V CB 0.847 32.840 31.823 0.283 0.000 0.983 61 V HN 0.911 nan 8.190 nan 0.000 0.445 62 V N 4.557 124.487 119.914 0.026 0.000 2.999 62 V HA 0.147 4.267 4.120 0.000 0.000 0.307 62 V C 1.111 177.188 176.094 -0.028 0.000 1.084 62 V CA 0.601 62.902 62.300 0.002 0.000 1.155 62 V CB 1.022 32.848 31.823 0.006 0.000 0.975 62 V HN 0.875 nan 8.190 nan 0.000 0.490 63 V N 2.796 122.678 119.914 -0.054 0.000 3.165 63 V HA 0.268 4.388 4.120 0.000 0.000 0.231 63 V C 0.499 176.463 176.094 -0.217 0.000 1.365 63 V CA 0.308 62.544 62.300 -0.108 0.000 1.286 63 V CB 0.575 32.338 31.823 -0.100 0.000 1.081 63 V HN 0.825 nan 8.190 nan 0.000 0.477 64 R N 0.727 121.083 120.500 -0.240 0.000 2.575 64 R HA 0.643 4.983 4.340 0.000 0.000 0.293 64 R C -0.754 175.557 176.300 0.018 0.000 0.983 64 R CA -0.006 55.860 56.100 -0.391 0.000 0.887 64 R CB 2.090 31.979 30.300 -0.685 0.000 1.184 64 R HN 0.427 nan 8.270 nan 0.000 0.445 65 T N -1.658 113.069 114.554 0.289 0.000 2.916 65 T HA 0.324 4.674 4.350 0.000 0.000 0.292 65 T C 0.513 175.347 174.700 0.223 0.000 1.055 65 T CA -1.101 61.119 62.100 0.200 0.000 1.009 65 T CB 2.224 71.171 68.868 0.131 0.000 1.118 65 T HN 0.483 nan 8.240 nan 0.000 0.497 66 K N -0.010 120.461 120.400 0.118 0.000 2.459 66 K HA 0.106 4.426 4.320 0.000 0.000 0.193 66 K C 1.680 178.297 176.600 0.027 0.000 1.030 66 K CA 0.474 56.807 56.287 0.077 0.000 1.026 66 K CB 0.067 32.598 32.500 0.052 0.000 0.809 66 K HN 0.651 nan 8.250 nan 0.000 0.504 67 K N -0.560 119.854 120.400 0.023 0.000 2.370 67 K HA 0.057 4.377 4.320 0.000 0.000 0.194 67 K C 0.686 177.267 176.600 -0.031 0.000 1.070 67 K CA 0.725 57.001 56.287 -0.018 0.000 0.998 67 K CB 0.431 32.911 32.500 -0.034 0.000 0.911 67 K HN 0.203 nan 8.250 nan 0.000 0.533 68 G N 0.484 109.291 108.800 0.011 0.000 2.575 68 G HA2 -0.276 3.684 3.960 0.000 0.000 0.267 68 G HA3 -0.276 3.684 3.960 0.000 0.000 0.267 68 G C -0.571 174.319 174.900 -0.018 0.000 1.264 68 G CA -0.092 44.993 45.100 -0.025 0.000 0.935 68 G HN 0.238 nan 8.290 nan 0.000 0.568 69 V N 0.250 120.128 119.914 -0.061 0.000 3.102 69 V HA 0.941 5.061 4.120 0.000 0.000 0.312 69 V C -0.002 176.058 176.094 -0.058 0.000 1.135 69 V CA -0.353 61.926 62.300 -0.034 0.000 1.022 69 V CB 2.028 33.851 31.823 0.001 0.000 1.056 69 V HN 1.337 nan 8.190 nan 0.000 0.436 70 R N 1.179 121.655 120.500 -0.040 0.000 2.522 70 R HA 0.759 5.099 4.340 0.000 0.000 0.283 70 R C -0.502 175.782 176.300 -0.027 0.000 1.074 70 R CA -0.877 55.199 56.100 -0.040 0.000 0.925 70 R CB 2.352 32.627 30.300 -0.042 0.000 1.205 70 R HN 0.563 nan 8.270 nan 0.000 0.436 71 R N 2.093 122.580 120.500 -0.023 0.000 1.835 71 R HA 0.406 4.746 4.340 0.000 0.000 0.162 71 R C -0.965 175.327 176.300 -0.014 0.000 1.911 71 R CA 0.286 56.377 56.100 -0.016 0.000 1.491 71 R CB -1.119 29.174 30.300 -0.011 0.000 1.166 71 R HN 0.526 nan 8.270 nan 0.000 0.478 72 P HA 0.077 nan 4.420 nan 0.000 0.209 72 P C 0.199 177.492 177.300 -0.012 0.000 1.196 72 P CA 0.969 64.063 63.100 -0.010 0.000 0.906 72 P CB -0.176 31.520 31.700 -0.008 0.000 0.754 73 D N -0.986 119.406 120.400 -0.013 0.000 2.264 73 D HA -0.015 4.625 4.640 0.000 0.000 0.208 73 D C 1.455 177.745 176.300 -0.017 0.000 0.966 73 D CA 1.449 55.441 54.000 -0.014 0.000 0.864 73 D CB -0.891 39.901 40.800 -0.014 0.000 0.933 73 D HN 0.452 nan 8.370 nan 0.000 0.499 74 G N 0.282 109.070 108.800 -0.020 0.000 2.179 74 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 74 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 74 G C 0.290 175.171 174.900 -0.030 0.000 0.990 74 G CA 0.264 45.349 45.100 -0.024 0.000 0.646 74 G HN 0.756 nan 8.290 nan 0.000 0.517 75 S N -0.349 115.333 115.700 -0.030 0.000 2.549 75 S HA 0.555 5.025 4.470 0.000 0.000 0.286 75 S C 0.288 174.859 174.600 -0.049 0.000 1.314 75 S CA 0.074 58.252 58.200 -0.037 0.000 1.062 75 S CB 2.264 65.445 63.200 -0.032 0.000 0.865 75 S HN 1.095 nan 8.310 nan 0.000 0.498 76 V N 4.028 123.905 119.914 -0.062 0.000 2.581 76 V HA 0.500 4.620 4.120 0.000 0.000 0.303 76 V C -0.043 175.976 176.094 -0.125 0.000 1.041 76 V CA -0.904 61.344 62.300 -0.087 0.000 0.907 76 V CB 1.520 33.292 31.823 -0.084 0.000 0.994 76 V HN 0.906 nan 8.190 nan 0.000 0.442 77 I N 5.160 125.623 120.570 -0.178 0.000 2.411 77 I HA 0.611 4.781 4.170 0.000 0.000 0.284 77 I C -0.092 175.723 176.117 -0.502 0.000 1.012 77 I CA -0.582 60.539 61.300 -0.298 0.000 1.119 77 I CB 1.256 39.093 38.000 -0.272 0.000 1.261 77 I HN 0.694 nan 8.210 nan 0.000 0.448 78 R N 5.744 125.943 120.500 -0.502 0.000 2.599 78 R HA 0.686 5.026 4.340 0.000 0.000 0.295 78 R C -1.821 174.159 176.300 -0.534 0.000 0.963 78 R CA -0.537 55.261 56.100 -0.505 0.000 0.883 78 R CB 1.544 31.716 30.300 -0.213 0.000 1.171 78 R HN 0.292 nan 8.270 nan 0.000 0.450 79 F N 1.270 121.218 119.950 -0.004 0.000 2.399 79 F HA 0.296 4.823 4.527 0.000 0.000 0.328 79 F C 0.793 176.594 175.800 0.001 0.000 1.084 79 F CA -0.874 57.126 58.000 0.001 0.000 1.053 79 F CB 1.202 40.205 39.000 0.005 0.000 1.209 79 F HN 0.540 nan 8.300 nan 0.000 0.502 80 D N 0.604 121.111 120.400 0.178 0.000 2.347 80 D HA 0.125 4.765 4.640 0.000 0.000 0.215 80 D C 0.879 177.235 176.300 0.093 0.000 0.976 80 D CA 0.496 54.555 54.000 0.097 0.000 0.884 80 D CB -0.008 40.832 40.800 0.066 0.000 0.915 80 D HN 0.606 nan 8.370 nan 0.000 0.526 81 G N -0.427 108.444 108.800 0.119 0.000 2.511 81 G HA2 0.376 4.336 3.960 0.000 0.000 0.318 81 G HA3 0.376 4.336 3.960 0.000 0.000 0.318 81 G C -0.476 174.468 174.900 0.073 0.000 1.210 81 G CA -0.648 44.496 45.100 0.074 0.000 0.969 81 G HN -0.156 nan 8.290 nan 0.000 0.484 82 N N 0.533 119.259 118.700 0.044 0.000 2.546 82 N HA 0.550 5.290 4.740 0.000 0.000 0.238 82 N C -0.175 175.340 175.510 0.009 0.000 0.984 82 N CA -0.106 52.965 53.050 0.034 0.000 0.935 82 N CB 1.670 40.179 38.487 0.036 0.000 1.122 82 N HN 0.696 nan 8.380 nan 0.000 0.510 83 A N 0.991 123.800 122.820 -0.017 0.000 2.346 83 A HA 0.815 5.135 4.320 0.000 0.000 0.313 83 A C -0.614 176.957 177.584 -0.021 0.000 1.140 83 A CA -0.576 51.445 52.037 -0.026 0.000 0.826 83 A CB 1.487 20.455 19.000 -0.053 0.000 1.332 83 A HN 0.628 nan 8.150 nan 0.000 0.457 84 C N -0.710 118.587 119.300 -0.005 0.000 3.239 84 C HA 0.693 5.153 4.460 0.000 0.000 0.317 84 C C -1.513 173.494 174.990 0.027 0.000 1.310 84 C CA -0.235 58.790 59.018 0.011 0.000 1.371 84 C CB 1.345 29.096 27.740 0.020 0.000 1.714 84 C HN 0.806 nan 8.230 nan 0.000 0.473 85 V N 4.697 124.637 119.914 0.044 0.000 2.407 85 V HA 0.396 4.516 4.120 0.000 0.000 0.291 85 V C -0.191 175.937 176.094 0.057 0.000 1.018 85 V CA -0.290 62.043 62.300 0.056 0.000 0.842 85 V CB 1.460 33.324 31.823 0.068 0.000 0.996 85 V HN 0.727 nan 8.190 nan 0.000 0.426 86 L N 6.712 127.962 121.223 0.045 0.000 2.410 86 L HA 0.456 4.796 4.340 0.000 0.000 0.273 86 L C 0.051 176.938 176.870 0.028 0.000 1.152 86 L CA 0.201 55.062 54.840 0.035 0.000 0.855 86 L CB 0.156 42.231 42.059 0.027 0.000 1.129 86 L HN 0.557 nan 8.230 nan 0.000 0.463 87 L N 0.091 121.326 121.223 0.020 0.000 2.256 87 L HA 0.628 4.968 4.340 0.000 0.000 0.261 87 L C 0.484 177.348 176.870 -0.009 0.000 1.022 87 L CA -1.089 53.750 54.840 -0.002 0.000 0.828 87 L CB 1.069 43.116 42.059 -0.020 0.000 1.374 87 L HN 0.238 nan 8.230 nan 0.000 0.436 88 N N 1.412 120.097 118.700 -0.024 0.000 2.666 88 N HA -0.123 4.617 4.740 0.000 0.000 0.194 88 N C 0.786 176.285 175.510 -0.018 0.000 1.220 88 N CA 0.717 53.755 53.050 -0.021 0.000 0.928 88 N CB -0.816 37.654 38.487 -0.030 0.000 0.997 88 N HN 0.807 nan 8.380 nan 0.000 0.447 89 N N 1.226 119.917 118.700 -0.015 0.000 3.489 89 N HA -0.319 4.421 4.740 0.000 0.000 0.206 89 N C 0.688 176.190 175.510 -0.014 0.000 0.368 89 N CA 2.110 55.155 53.050 -0.008 0.000 2.164 89 N CB -1.619 36.866 38.487 -0.004 0.000 1.440 89 N HN 0.412 nan 8.380 nan 0.000 0.372 90 N N 0.677 119.369 118.700 -0.013 0.000 2.364 90 N HA -0.020 4.720 4.740 0.000 0.000 0.183 90 N C 0.842 176.337 175.510 -0.025 0.000 1.022 90 N CA 2.100 55.141 53.050 -0.015 0.000 0.883 90 N CB -0.572 37.908 38.487 -0.012 0.000 0.965 90 N HN 0.421 nan 8.380 nan 0.000 0.438 91 S N -0.140 115.541 115.700 -0.033 0.000 2.593 91 S HA 0.160 4.630 4.470 0.000 0.000 0.236 91 S C 0.031 174.589 174.600 -0.070 0.000 0.991 91 S CA -0.527 57.647 58.200 -0.044 0.000 0.963 91 S CB 0.723 63.901 63.200 -0.036 0.000 0.865 91 S HN 0.146 nan 8.310 nan 0.000 0.488 92 E N 1.109 121.261 120.200 -0.080 0.000 3.357 92 E HA -0.257 4.093 4.350 0.000 0.000 0.416 92 E C -0.311 176.208 176.600 -0.135 0.000 1.565 92 E CA 1.438 57.756 56.400 -0.136 0.000 1.422 92 E CB -1.370 28.202 29.700 -0.214 0.000 1.536 92 E HN 0.444 nan 8.360 nan 0.000 0.459 93 Q N 1.538 121.229 119.800 -0.182 0.000 2.995 93 Q HA -0.144 4.196 4.340 0.000 0.000 0.067 93 Q C -2.138 173.812 176.000 -0.082 0.000 1.578 93 Q CA 1.202 56.925 55.803 -0.133 0.000 0.370 93 Q CB -1.401 27.280 28.738 -0.094 0.000 0.611 93 Q HN 0.337 nan 8.270 nan 0.000 0.324 94 P HA -0.116 nan 4.420 nan 0.000 0.259 94 P C 1.096 178.387 177.300 -0.014 0.000 1.163 94 P CA 0.352 63.438 63.100 -0.023 0.000 0.760 94 P CB 0.427 32.124 31.700 -0.005 0.000 0.762 95 I N 2.198 122.766 120.570 -0.004 0.000 2.145 95 I HA -0.229 3.941 4.170 0.000 0.000 0.244 95 I C 1.819 177.940 176.117 0.007 0.000 1.075 95 I CA 1.825 63.125 61.300 0.000 0.000 1.332 95 I CB -0.757 37.248 38.000 0.008 0.000 1.033 95 I HN 0.472 nan 8.210 nan 0.000 0.410 96 G N -0.275 108.536 108.800 0.018 0.000 2.583 96 G HA2 0.211 4.171 3.960 0.000 0.000 0.275 96 G HA3 0.211 4.171 3.960 0.000 0.000 0.275 96 G C 0.180 175.084 174.900 0.007 0.000 1.342 96 G CA 0.530 45.647 45.100 0.027 0.000 1.030 96 G HN 0.372 nan 8.290 nan 0.000 0.520 97 T N -3.358 111.198 114.554 0.004 0.000 3.866 97 T HA 0.612 4.962 4.350 0.000 0.000 0.241 97 T C -0.202 174.462 174.700 -0.059 0.000 1.017 97 T CA -0.537 61.549 62.100 -0.022 0.000 1.300 97 T CB -0.027 68.832 68.868 -0.014 0.000 0.968 97 T HN 0.808 nan 8.240 nan 0.000 0.595 98 R N 0.492 120.932 120.500 -0.101 0.000 3.791 98 R HA 0.457 4.797 4.340 0.000 0.000 0.261 98 R C -2.232 173.847 176.300 -0.368 0.000 0.979 98 R CA -0.606 55.341 56.100 -0.256 0.000 1.020 98 R CB 0.748 30.865 30.300 -0.305 0.000 1.256 98 R HN 0.426 nan 8.270 nan 0.000 0.563 99 I N 3.303 123.562 120.570 -0.517 0.000 2.619 99 I HA 0.408 4.578 4.170 0.000 0.000 0.292 99 I C -0.902 174.900 176.117 -0.525 0.000 1.100 99 I CA -0.712 60.349 61.300 -0.400 0.000 1.043 99 I CB 2.004 39.914 38.000 -0.150 0.000 1.239 99 I HN 0.447 nan 8.210 nan 0.000 0.420 100 F N 4.102 124.039 119.950 -0.022 0.000 2.532 100 F HA 0.742 5.269 4.527 -0.000 0.000 0.313 100 F C 0.678 176.459 175.800 -0.032 0.000 1.301 100 F CA -0.793 57.195 58.000 -0.021 0.000 1.154 100 F CB 1.021 40.011 39.000 -0.016 0.000 1.335 100 F HN 0.489 nan 8.300 nan 0.000 0.542 101 G N 0.699 109.540 108.800 0.069 0.000 2.355 101 G HA2 0.414 4.374 3.960 0.000 0.000 0.296 101 G HA3 0.414 4.374 3.960 0.000 0.000 0.296 101 G C -3.376 171.501 174.900 -0.038 0.000 1.507 101 G CA -1.110 43.999 45.100 0.015 0.000 0.823 101 G HN -0.120 nan 8.290 nan 0.000 0.569 102 P HA 0.373 nan 4.420 nan 0.000 0.270 102 P C 0.517 177.722 177.300 -0.159 0.000 1.223 102 P CA 0.031 63.112 63.100 -0.032 0.000 0.785 102 P CB 1.480 33.235 31.700 0.092 0.000 0.923 103 V N -1.773 118.104 119.914 -0.063 0.000 6.561 103 V HA 0.763 4.883 4.120 0.000 0.000 0.157 103 V C 0.323 176.452 176.094 0.057 0.000 1.389 103 V CA 0.273 62.521 62.300 -0.087 0.000 1.058 103 V CB 0.145 31.947 31.823 -0.036 0.000 2.168 103 V HN 0.766 nan 8.190 nan 0.000 0.310 104 T N 0.756 115.355 114.554 0.076 0.000 4.013 104 T HA 0.135 4.485 4.350 0.000 0.000 0.431 104 T C 0.239 174.968 174.700 0.049 0.000 1.108 104 T CA 0.025 62.195 62.100 0.115 0.000 1.053 104 T CB 0.627 69.605 68.868 0.183 0.000 1.295 104 T HN 1.060 nan 8.240 nan 0.000 0.437 105 R N 2.489 123.014 120.500 0.041 0.000 2.397 105 R HA -0.065 4.275 4.340 0.000 0.000 0.213 105 R C 0.591 176.896 176.300 0.008 0.000 1.102 105 R CA 1.249 57.362 56.100 0.022 0.000 1.040 105 R CB -0.187 30.125 30.300 0.021 0.000 0.844 105 R HN 0.565 nan 8.270 nan 0.000 0.478 106 E N 1.209 121.412 120.200 0.005 0.000 2.347 106 E HA -0.050 4.300 4.350 0.000 0.000 0.196 106 E C 1.578 178.141 176.600 -0.062 0.000 1.008 106 E CA 0.936 57.325 56.400 -0.019 0.000 0.852 106 E CB 0.069 29.763 29.700 -0.009 0.000 0.783 106 E HN 0.614 nan 8.360 nan 0.000 0.505 107 L N -1.464 119.716 121.223 -0.071 0.000 3.069 107 L HA 0.399 4.739 4.340 0.000 0.000 0.271 107 L C 1.151 178.008 176.870 -0.022 0.000 1.201 107 L CA -0.179 54.574 54.840 -0.145 0.000 1.015 107 L CB 0.256 42.159 42.059 -0.260 0.000 1.371 107 L HN -0.067 nan 8.230 nan 0.000 0.574 108 R N 0.824 121.331 120.500 0.012 0.000 2.346 108 R HA 0.067 4.407 4.340 0.000 0.000 0.199 108 R C 0.395 176.733 176.300 0.063 0.000 1.015 108 R CA 0.577 56.704 56.100 0.046 0.000 1.058 108 R CB -0.629 29.689 30.300 0.031 0.000 0.921 108 R HN 0.537 nan 8.270 nan 0.000 0.475 109 S N 0.754 116.491 115.700 0.062 0.000 2.481 109 S HA 0.047 4.517 4.470 0.000 0.000 0.282 109 S C 0.285 174.972 174.600 0.144 0.000 1.243 109 S CA -0.412 57.836 58.200 0.081 0.000 1.078 109 S CB 0.941 64.173 63.200 0.053 0.000 0.916 109 S HN 0.522 nan 8.310 nan 0.000 0.495 110 E N 2.329 122.587 120.200 0.096 0.000 3.143 110 E HA -0.422 3.928 4.350 0.000 0.000 0.259 110 E C 1.791 178.444 176.600 0.089 0.000 0.974 110 E CA 2.360 58.808 56.400 0.080 0.000 1.610 110 E CB -0.749 28.988 29.700 0.061 0.000 1.596 110 E HN 0.955 nan 8.360 nan 0.000 0.390 111 K N 1.035 121.496 120.400 0.100 0.000 2.209 111 K HA -0.138 4.182 4.320 0.000 0.000 0.204 111 K C 1.572 178.102 176.600 -0.118 0.000 1.048 111 K CA 1.730 58.004 56.287 -0.023 0.000 0.940 111 K CB -0.252 32.191 32.500 -0.094 0.000 0.729 111 K HN 0.227 nan 8.250 nan 0.000 0.451 112 F N 1.006 120.956 119.950 0.000 0.000 2.663 112 F HA 0.214 4.741 4.527 0.000 0.000 0.299 112 F C 1.903 177.700 175.800 -0.005 0.000 1.143 112 F CA -0.353 57.646 58.000 -0.002 0.000 1.387 112 F CB -0.089 38.911 39.000 0.000 0.000 1.019 112 F HN -0.106 nan 8.300 nan 0.000 0.523 113 M N 0.651 120.313 119.600 0.104 0.000 2.073 113 M HA -0.244 4.236 4.480 0.000 0.000 0.258 113 M C 2.521 178.845 176.300 0.041 0.000 1.070 113 M CA 1.704 57.042 55.300 0.063 0.000 1.103 113 M CB -0.276 32.343 32.600 0.031 0.000 1.321 113 M HN -0.031 nan 8.290 nan 0.000 0.405 114 K N 0.364 120.771 120.400 0.012 0.000 2.052 114 K HA -0.206 4.114 4.320 0.000 0.000 0.215 114 K C 1.504 178.112 176.600 0.014 0.000 1.053 114 K CA 2.109 58.394 56.287 -0.002 0.000 0.934 114 K CB -0.981 31.501 32.500 -0.029 0.000 0.717 114 K HN 0.332 nan 8.250 nan 0.000 0.450 115 I N 1.187 121.786 120.570 0.049 0.000 2.118 115 I HA -0.280 3.890 4.170 0.000 0.000 0.241 115 I C 2.117 178.253 176.117 0.033 0.000 1.070 115 I CA 1.797 63.133 61.300 0.058 0.000 1.327 115 I CB -0.546 37.534 38.000 0.134 0.000 1.034 115 I HN 0.414 nan 8.210 nan 0.000 0.405 116 I N -2.760 117.838 120.570 0.047 0.000 2.830 116 I HA -0.100 4.070 4.170 0.000 0.000 0.263 116 I C 2.229 178.353 176.117 0.011 0.000 1.230 116 I CA 0.913 62.229 61.300 0.027 0.000 1.480 116 I CB -0.622 37.400 38.000 0.037 0.000 1.095 116 I HN -0.004 nan 8.210 nan 0.000 0.455 117 S N 1.860 117.565 115.700 0.007 0.000 2.368 117 S HA 0.114 4.584 4.470 0.000 0.000 0.224 117 S C 1.088 175.677 174.600 -0.019 0.000 1.029 117 S CA 0.593 58.790 58.200 -0.005 0.000 0.988 117 S CB -0.419 62.777 63.200 -0.008 0.000 0.838 117 S HN 0.335 nan 8.310 nan 0.000 0.462 118 L N 1.957 123.164 121.223 -0.027 0.000 2.418 118 L HA 0.185 4.525 4.340 0.000 0.000 0.274 118 L C 1.680 178.516 176.870 -0.056 0.000 1.135 118 L CA -0.377 54.431 54.840 -0.053 0.000 0.870 118 L CB -0.061 41.955 42.059 -0.073 0.000 1.154 118 L HN 0.198 nan 8.230 nan 0.000 0.462 119 A N 5.699 128.483 122.820 -0.061 0.000 1.826 119 A HA -0.287 4.033 4.320 0.000 0.000 0.267 119 A C -0.216 177.344 177.584 -0.040 0.000 2.510 119 A CA 2.185 54.192 52.037 -0.051 0.000 0.865 119 A CB -2.427 16.535 19.000 -0.064 0.000 0.830 119 A HN 0.812 nan 8.150 nan 0.000 0.508 120 P HA -0.236 nan 4.420 nan 0.000 0.260 120 P C 0.785 178.079 177.300 -0.009 0.000 0.829 120 P CA 2.121 65.201 63.100 -0.034 0.000 1.087 120 P CB -0.194 31.481 31.700 -0.041 0.000 0.816 121 E N -2.907 117.293 120.200 0.002 0.000 2.909 121 E HA 0.313 4.663 4.350 0.000 0.000 0.119 121 E C -0.231 176.385 176.600 0.027 0.000 1.056 121 E CA -0.793 55.618 56.400 0.020 0.000 0.788 121 E CB 0.245 29.968 29.700 0.039 0.000 2.111 121 E HN -0.047 nan 8.360 nan 0.000 0.447 122 V N 0.000 119.942 119.914 0.046 0.000 2.409 122 V HA 0.000 4.120 4.120 0.000 0.000 0.244 122 V CA 0.000 62.329 62.300 0.049 0.000 1.235 122 V CB 0.000 31.869 31.823 0.077 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556