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 2wdn_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.405 176.300 0.176 0.000 1.140 1 M CA 0.000 55.358 55.300 0.097 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 I N 3.367 124.026 120.570 0.147 0.000 2.499 2 I HA 0.560 4.730 4.170 0.000 0.000 0.296 2 I C 0.099 176.282 176.117 0.111 0.000 0.992 2 I CA 0.359 61.725 61.300 0.110 0.000 1.297 2 I CB 1.506 39.541 38.000 0.058 0.000 1.410 2 I HN 0.920 nan 8.210 nan 0.000 0.507 3 Q N 6.843 126.673 119.800 0.051 0.000 2.534 3 Q HA 0.495 4.835 4.340 0.000 0.000 0.290 3 Q C -3.007 172.987 176.000 -0.011 0.000 0.991 3 Q CA -1.852 53.937 55.803 -0.023 0.000 0.783 3 Q CB 2.558 31.225 28.738 -0.119 0.000 1.470 3 Q HN 0.303 nan 8.270 nan 0.000 0.406 4 P HA -0.102 nan 4.420 nan 0.000 0.254 4 P C -0.389 176.915 177.300 0.006 0.000 1.186 4 P CA 0.983 64.078 63.100 -0.009 0.000 0.868 4 P CB 0.767 32.452 31.700 -0.024 0.000 0.856 5 Q N 0.313 120.137 119.800 0.040 0.000 7.432 5 Q HA -0.063 4.277 4.340 0.000 0.000 0.348 5 Q C -0.216 175.852 176.000 0.114 0.000 0.919 5 Q CA 0.782 56.624 55.803 0.065 0.000 0.651 5 Q CB -1.640 27.111 28.738 0.022 0.000 0.274 5 Q HN 0.412 nan 8.270 nan 0.000 0.954 6 T N 1.560 116.173 114.554 0.098 0.000 2.916 6 T HA 0.249 4.599 4.350 0.000 0.000 0.303 6 T C -0.378 174.463 174.700 0.235 0.000 1.025 6 T CA 0.289 62.466 62.100 0.128 0.000 1.142 6 T CB 0.153 69.073 68.868 0.086 0.000 0.947 6 T HN 0.067 nan 8.240 nan 0.000 0.544 7 Y N 2.656 122.956 120.300 0.000 0.000 2.308 7 Y HA 0.421 4.971 4.550 0.000 0.000 0.329 7 Y C -0.088 175.809 175.900 -0.005 0.000 1.111 7 Y CA -1.414 56.684 58.100 -0.002 0.000 1.179 7 Y CB 0.810 39.270 38.460 0.001 0.000 1.201 7 Y HN 0.302 nan 8.280 nan 0.000 0.483 8 L N 3.938 125.164 121.223 0.005 0.000 2.356 8 L HA 0.276 4.616 4.340 0.000 0.000 0.277 8 L C -0.201 176.644 176.870 -0.041 0.000 0.996 8 L CA -1.085 53.747 54.840 -0.014 0.000 0.822 8 L CB 1.578 43.611 42.059 -0.044 0.000 1.256 8 L HN 0.595 nan 8.230 nan 0.000 0.413 9 E N 2.791 122.985 120.200 -0.010 0.000 2.344 9 E HA 0.266 4.616 4.350 0.000 0.000 0.270 9 E C -0.554 176.030 176.600 -0.028 0.000 1.021 9 E CA -0.261 56.134 56.400 -0.008 0.000 0.887 9 E CB 1.043 30.753 29.700 0.017 0.000 0.997 9 E HN 0.345 nan 8.360 nan 0.000 0.429 10 V N 1.872 121.771 119.914 -0.025 0.000 2.567 10 V HA 0.781 4.901 4.120 0.000 0.000 0.289 10 V C 0.163 176.262 176.094 0.009 0.000 1.049 10 V CA -0.330 61.950 62.300 -0.032 0.000 0.969 10 V CB 1.309 33.110 31.823 -0.036 0.000 0.995 10 V HN 0.745 nan 8.190 nan 0.000 0.471 11 A N 4.202 126.998 122.820 -0.039 0.000 2.938 11 A HA 0.769 5.089 4.320 0.000 0.000 0.344 11 A C -0.505 176.906 177.584 -0.288 0.000 1.142 11 A CA -0.136 51.878 52.037 -0.038 0.000 0.841 11 A CB -0.623 18.341 19.000 -0.059 0.000 1.083 11 A HN 1.303 nan 8.150 nan 0.000 0.479 12 D N -0.830 119.422 120.400 -0.246 0.000 2.884 12 D HA -0.007 4.633 4.640 0.000 0.000 0.255 12 D C -0.438 175.844 176.300 -0.030 0.000 1.142 12 D CA -0.607 53.151 54.000 -0.405 0.000 0.726 12 D CB -0.356 40.285 40.800 -0.265 0.000 1.436 12 D HN 0.108 nan 8.370 nan 0.000 0.441 13 N N -0.620 118.098 118.700 0.030 0.000 2.617 13 N HA -0.045 4.695 4.740 0.000 0.000 0.198 13 N C 0.694 176.238 175.510 0.057 0.000 1.317 13 N CA 0.285 53.427 53.050 0.153 0.000 0.892 13 N CB -0.553 38.036 38.487 0.170 0.000 1.041 13 N HN 0.447 nan 8.380 nan 0.000 0.450 14 T N -0.859 113.702 114.554 0.013 0.000 2.969 14 T HA -0.043 4.307 4.350 0.000 0.000 0.271 14 T C 1.618 176.324 174.700 0.009 0.000 1.127 14 T CA 1.462 63.560 62.100 -0.003 0.000 1.102 14 T CB -0.542 68.311 68.868 -0.025 0.000 0.855 14 T HN 0.700 nan 8.240 nan 0.000 0.536 15 G N 0.699 109.517 108.800 0.029 0.000 2.345 15 G HA2 -0.121 3.839 3.960 0.000 0.000 0.218 15 G HA3 -0.121 3.839 3.960 0.000 0.000 0.218 15 G C 0.371 175.280 174.900 0.014 0.000 1.058 15 G CA -0.063 45.051 45.100 0.023 0.000 0.632 15 G HN 0.936 nan 8.290 nan 0.000 0.508 16 A N -0.186 122.635 122.820 0.002 0.000 2.386 16 A HA 0.779 5.099 4.320 0.000 0.000 0.248 16 A C 1.111 178.693 177.584 -0.003 0.000 1.082 16 A CA 1.438 53.468 52.037 -0.013 0.000 0.789 16 A CB 0.652 19.633 19.000 -0.033 0.000 1.025 16 A HN 0.531 nan 8.150 nan 0.000 0.490 17 R N -0.703 119.787 120.500 -0.017 0.000 2.369 17 R HA 0.260 4.600 4.340 0.000 0.000 0.210 17 R C -0.524 175.757 176.300 -0.031 0.000 0.881 17 R CA 0.916 57.012 56.100 -0.007 0.000 1.031 17 R CB 0.396 30.696 30.300 0.000 0.000 1.184 17 R HN 0.749 nan 8.270 nan 0.000 0.581 18 K N 0.212 120.564 120.400 -0.079 0.000 2.557 18 K HA 0.376 4.696 4.320 0.000 0.000 0.257 18 K C -1.392 175.052 176.600 -0.260 0.000 0.933 18 K CA -0.574 55.620 56.287 -0.154 0.000 0.820 18 K CB 2.483 34.892 32.500 -0.152 0.000 1.330 18 K HN 0.038 nan 8.250 nan 0.000 0.432 19 I N -1.127 119.266 120.570 -0.295 0.000 3.042 19 I HA 0.634 4.804 4.170 0.000 0.000 0.310 19 I C -1.125 174.764 176.117 -0.380 0.000 1.117 19 I CA -1.218 59.900 61.300 -0.303 0.000 1.003 19 I CB 2.398 40.302 38.000 -0.161 0.000 1.228 19 I HN 0.632 nan 8.210 nan 0.000 0.443 20 M N 4.489 123.927 119.600 -0.271 0.000 2.253 20 M HA 0.412 4.892 4.480 0.000 0.000 0.314 20 M C -0.867 175.420 176.300 -0.023 0.000 1.019 20 M CA -0.480 54.757 55.300 -0.105 0.000 0.932 20 M CB 1.585 34.197 32.600 0.021 0.000 1.606 20 M HN 0.989 nan 8.290 nan 0.000 0.430 21 C N 5.792 125.100 119.300 0.014 0.000 2.611 21 C HA 0.118 4.578 4.460 0.000 0.000 0.416 21 C C 1.397 176.394 174.990 0.012 0.000 1.366 21 C CA -0.245 58.777 59.018 0.007 0.000 1.761 21 C CB -0.412 27.337 27.740 0.016 0.000 2.619 21 C HN 0.957 nan 8.230 nan 0.000 0.606 22 I N 3.118 123.688 120.570 0.000 0.000 3.445 22 I HA 0.301 4.471 4.170 0.000 0.000 0.288 22 I C 0.856 176.972 176.117 -0.003 0.000 1.198 22 I CA 0.891 62.192 61.300 0.001 0.000 1.417 22 I CB -0.544 37.454 38.000 -0.003 0.000 1.205 22 I HN 0.685 nan 8.210 nan 0.000 0.448 23 R N -0.229 120.268 120.500 -0.005 0.000 2.629 23 R HA 0.427 4.767 4.340 0.000 0.000 0.266 23 R C -1.813 174.485 176.300 -0.003 0.000 1.051 23 R CA -0.541 55.555 56.100 -0.006 0.000 0.895 23 R CB 1.518 31.815 30.300 -0.005 0.000 1.246 23 R HN -0.210 nan 8.270 nan 0.000 0.459 24 V N 5.556 125.468 119.914 -0.002 0.000 2.370 24 V HA 0.510 4.630 4.120 0.000 0.000 0.279 24 V C -0.646 175.455 176.094 0.013 0.000 1.029 24 V CA -0.701 61.604 62.300 0.008 0.000 0.870 24 V CB 1.068 32.898 31.823 0.013 0.000 0.984 24 V HN 0.713 nan 8.190 nan 0.000 0.451 25 L N 8.374 129.607 121.223 0.018 0.000 2.363 25 L HA 0.486 4.826 4.340 0.000 0.000 0.286 25 L C 0.413 177.300 176.870 0.029 0.000 1.106 25 L CA 0.230 55.084 54.840 0.022 0.000 0.859 25 L CB -0.070 42.004 42.059 0.025 0.000 1.223 25 L HN 0.816 nan 8.230 nan 0.000 0.446 26 K N 1.087 121.503 120.400 0.026 0.000 1.833 26 K HA 0.381 4.701 4.320 0.000 0.000 0.253 26 K C 0.305 176.918 176.600 0.022 0.000 0.656 26 K CA -0.576 55.728 56.287 0.029 0.000 0.463 26 K CB 0.135 32.657 32.500 0.036 0.000 1.873 26 K HN 0.459 nan 8.250 nan 0.000 0.599 27 G N 0.582 109.396 108.800 0.023 0.000 2.714 27 G HA2 -0.100 3.860 3.960 0.000 0.000 0.278 27 G HA3 -0.100 3.860 3.960 0.000 0.000 0.278 27 G C 0.950 175.858 174.900 0.013 0.000 1.288 27 G CA 0.693 45.803 45.100 0.018 0.000 1.027 27 G HN 0.551 nan 8.290 nan 0.000 0.607 28 S N -1.125 114.581 115.700 0.010 0.000 2.442 28 S HA -0.126 4.344 4.470 0.000 0.000 0.236 28 S C 1.079 175.682 174.600 0.004 0.000 1.007 28 S CA 1.403 59.607 58.200 0.006 0.000 0.965 28 S CB -0.267 62.937 63.200 0.005 0.000 0.773 28 S HN 0.810 nan 8.310 nan 0.000 0.504 29 N N 0.621 119.324 118.700 0.006 0.000 2.598 29 N HA 0.493 5.233 4.740 0.000 0.000 0.295 29 N C -0.477 175.036 175.510 0.005 0.000 1.729 29 N CA 0.015 53.066 53.050 0.001 0.000 0.877 29 N CB 0.304 38.791 38.487 -0.001 0.000 1.405 29 N HN 0.384 nan 8.380 nan 0.000 0.491 30 A N 0.834 123.662 122.820 0.013 0.000 2.566 30 A HA 0.074 4.394 4.320 0.000 0.000 0.245 30 A C 1.241 178.831 177.584 0.011 0.000 1.056 30 A CA 0.053 52.108 52.037 0.030 0.000 0.757 30 A CB 0.470 19.492 19.000 0.037 0.000 0.979 30 A HN 0.256 nan 8.150 nan 0.000 0.508 31 K N 1.486 121.911 120.400 0.043 0.000 1.991 31 K HA -0.037 4.283 4.320 0.000 0.000 0.207 31 K C -0.083 176.387 176.600 -0.216 0.000 1.045 31 K CA 1.621 57.863 56.287 -0.075 0.000 0.937 31 K CB -0.305 32.254 32.500 0.098 0.000 0.720 31 K HN 0.790 nan 8.250 nan 0.000 0.438 32 Y N -1.276 119.029 120.300 0.010 0.000 2.773 32 Y HA 0.600 5.150 4.550 0.000 0.000 0.323 32 Y C -0.481 175.424 175.900 0.008 0.000 1.183 32 Y CA -1.817 56.288 58.100 0.009 0.000 1.144 32 Y CB 1.049 39.515 38.460 0.011 0.000 1.340 32 Y HN -0.058 nan 8.280 nan 0.000 0.531 33 A N 0.158 123.099 122.820 0.201 0.000 2.398 33 A HA 0.703 5.023 4.320 0.000 0.000 0.301 33 A C -0.691 176.937 177.584 0.074 0.000 1.041 33 A CA -0.465 51.632 52.037 0.100 0.000 0.711 33 A CB 1.740 20.774 19.000 0.057 0.000 1.240 33 A HN 0.646 nan 8.150 nan 0.000 0.420 34 T N 0.195 114.775 114.554 0.043 0.000 2.773 34 T HA 0.556 4.906 4.350 0.000 0.000 0.278 34 T C -0.269 174.427 174.700 -0.007 0.000 1.011 34 T CA -0.303 61.809 62.100 0.019 0.000 1.014 34 T CB 0.979 69.858 68.868 0.018 0.000 1.293 34 T HN 0.917 nan 8.240 nan 0.000 0.554 35 V N 1.823 121.727 119.914 -0.017 0.000 2.681 35 V HA 0.325 4.445 4.120 0.000 0.000 0.306 35 V C 1.798 177.876 176.094 -0.026 0.000 1.077 35 V CA 1.251 63.523 62.300 -0.047 0.000 1.224 35 V CB -0.070 31.738 31.823 -0.026 0.000 0.879 35 V HN 1.325 nan 8.190 nan 0.000 0.494 36 G N 2.892 111.646 108.800 -0.076 0.000 2.143 36 G HA2 -0.180 3.780 3.960 0.000 0.000 0.249 36 G HA3 -0.180 3.780 3.960 0.000 0.000 0.249 36 G C -0.169 174.761 174.900 0.050 0.000 0.981 36 G CA 0.138 45.231 45.100 -0.012 0.000 0.665 36 G HN 0.730 nan 8.290 nan 0.000 0.528 37 D N -0.277 120.115 120.400 -0.014 0.000 2.198 37 D HA 0.560 5.200 4.640 0.000 0.000 0.247 37 D C 0.398 176.695 176.300 -0.005 0.000 1.010 37 D CA -0.341 53.675 54.000 0.027 0.000 0.880 37 D CB 2.223 43.039 40.800 0.027 0.000 1.209 37 D HN 0.080 nan 8.370 nan 0.000 0.451 38 V N 2.532 122.471 119.914 0.043 0.000 2.509 38 V HA 0.487 4.607 4.120 0.000 0.000 0.284 38 V C 0.634 176.736 176.094 0.012 0.000 1.047 38 V CA -0.500 61.817 62.300 0.030 0.000 0.952 38 V CB 1.073 32.943 31.823 0.078 0.000 0.988 38 V HN 0.439 nan 8.190 nan 0.000 0.469 39 I N 1.763 122.328 120.570 -0.007 0.000 3.343 39 I HA 0.859 5.029 4.170 0.000 0.000 0.315 39 I C -1.220 174.891 176.117 -0.010 0.000 1.153 39 I CA -1.110 60.185 61.300 -0.007 0.000 0.952 39 I CB 2.560 40.551 38.000 -0.016 0.000 1.287 39 I HN 0.255 nan 8.210 nan 0.000 0.472 40 V N 2.122 122.030 119.914 -0.010 0.000 2.487 40 V HA 0.868 4.988 4.120 0.000 0.000 0.298 40 V C 0.276 176.359 176.094 -0.019 0.000 1.028 40 V CA 0.025 62.318 62.300 -0.012 0.000 0.860 40 V CB 0.767 32.586 31.823 -0.006 0.000 0.991 40 V HN 1.068 nan 8.190 nan 0.000 0.427 41 A N 3.697 126.500 122.820 -0.028 0.000 2.726 41 A HA 1.055 5.375 4.320 0.000 0.000 0.248 41 A C -0.287 177.274 177.584 -0.039 0.000 1.249 41 A CA -0.208 51.806 52.037 -0.038 0.000 0.846 41 A CB 2.010 20.974 19.000 -0.061 0.000 1.391 41 A HN 1.330 nan 8.150 nan 0.000 0.497 42 S N -0.616 115.050 115.700 -0.057 0.000 2.653 42 S HA 0.471 4.941 4.470 0.000 0.000 0.268 42 S C -0.851 173.699 174.600 -0.084 0.000 1.153 42 S CA -0.547 57.622 58.200 -0.051 0.000 1.036 42 S CB 0.295 63.478 63.200 -0.029 0.000 1.103 42 S HN 1.243 nan 8.310 nan 0.000 0.466 43 V N 4.481 124.349 119.914 -0.077 0.000 2.583 43 V HA 0.024 4.144 4.120 0.000 0.000 0.302 43 V C 1.211 177.246 176.094 -0.098 0.000 1.033 43 V CA 0.324 62.568 62.300 -0.094 0.000 1.194 43 V CB -0.401 31.386 31.823 -0.061 0.000 0.879 43 V HN 0.871 nan 8.190 nan 0.000 0.482 44 K N 3.253 123.557 120.400 -0.159 0.000 2.284 44 K HA 0.125 4.445 4.320 0.000 0.000 0.198 44 K C 0.631 177.198 176.600 -0.056 0.000 1.048 44 K CA 0.651 56.868 56.287 -0.118 0.000 0.987 44 K CB 0.452 32.811 32.500 -0.235 0.000 0.800 44 K HN 1.022 nan 8.250 nan 0.000 0.486 45 E N -0.733 119.426 120.200 -0.069 0.000 2.321 45 E HA 0.644 4.994 4.350 0.000 0.000 0.281 45 E C -1.471 175.111 176.600 -0.030 0.000 0.910 45 E CA -0.839 55.544 56.400 -0.027 0.000 0.770 45 E CB 1.943 31.642 29.700 -0.001 0.000 1.225 45 E HN -0.047 nan 8.360 nan 0.000 0.417 46 A N 2.689 125.500 122.820 -0.016 0.000 2.530 46 A HA 0.729 5.049 4.320 0.000 0.000 0.288 46 A C -1.159 176.423 177.584 -0.003 0.000 1.172 46 A CA -0.837 51.193 52.037 -0.011 0.000 0.733 46 A CB 0.959 19.951 19.000 -0.014 0.000 1.320 46 A HN 0.549 nan 8.150 nan 0.000 0.419 47 I N 0.827 121.398 120.570 0.002 0.000 2.662 47 I HA 0.357 4.527 4.170 0.000 0.000 0.291 47 I C -1.292 174.827 176.117 0.003 0.000 1.046 47 I CA -1.407 59.895 61.300 0.004 0.000 1.361 47 I CB 0.637 38.642 38.000 0.008 0.000 1.429 47 I HN 0.537 nan 8.210 nan 0.000 0.558 48 P HA -0.202 nan 4.420 nan 0.000 0.212 48 P C -0.049 177.253 177.300 0.002 0.000 0.886 48 P CA 1.441 64.542 63.100 0.002 0.000 1.017 48 P CB 0.068 31.769 31.700 0.001 0.000 0.686 49 R N 0.763 121.265 120.500 0.003 0.000 4.886 49 R HA 0.228 4.568 4.340 0.000 0.000 0.181 49 R C 0.781 177.085 176.300 0.006 0.000 1.989 49 R CA -0.042 56.060 56.100 0.004 0.000 1.623 49 R CB -1.773 28.529 30.300 0.005 0.000 1.383 49 R HN 0.241 nan 8.270 nan 0.000 0.847 50 G N -0.275 108.528 108.800 0.004 0.000 2.544 50 G HA2 0.256 4.216 3.960 0.000 0.000 0.242 50 G HA3 0.256 4.216 3.960 0.000 0.000 0.242 50 G C 0.668 175.570 174.900 0.003 0.000 1.247 50 G CA -0.077 45.026 45.100 0.005 0.000 0.840 50 G HN 0.413 nan 8.290 nan 0.000 0.578 51 A N 0.646 123.468 122.820 0.004 0.000 2.278 51 A HA 0.500 4.820 4.320 0.000 0.000 0.212 51 A C 0.445 178.028 177.584 -0.002 0.000 1.213 51 A CA 0.296 52.334 52.037 0.002 0.000 0.840 51 A CB -0.030 18.972 19.000 0.004 0.000 0.866 51 A HN 1.312 nan 8.150 nan 0.000 0.489 52 V N -0.035 119.877 119.914 -0.004 0.000 2.851 52 V HA 0.381 4.501 4.120 0.000 0.000 0.290 52 V C -1.664 174.424 176.094 -0.010 0.000 1.330 52 V CA -0.841 61.454 62.300 -0.008 0.000 0.944 52 V CB 1.949 33.764 31.823 -0.013 0.000 1.090 52 V HN 0.374 nan 8.190 nan 0.000 0.436 53 K N 3.231 123.625 120.400 -0.010 0.000 2.132 53 K HA 0.603 4.923 4.320 0.000 0.000 0.241 53 K C 0.001 176.592 176.600 -0.015 0.000 1.000 53 K CA -0.552 55.729 56.287 -0.010 0.000 0.911 53 K CB 0.707 33.203 32.500 -0.006 0.000 1.093 53 K HN 0.745 nan 8.250 nan 0.000 0.460 54 E N 0.165 120.357 120.200 -0.014 0.000 2.467 54 E HA 0.120 4.470 4.350 0.000 0.000 0.264 54 E C 0.374 176.965 176.600 -0.015 0.000 1.020 54 E CA 0.874 57.264 56.400 -0.017 0.000 0.945 54 E CB 0.097 29.791 29.700 -0.010 0.000 0.942 54 E HN 0.731 nan 8.360 nan 0.000 0.449 55 G N 2.782 111.571 108.800 -0.020 0.000 2.246 55 G HA2 -0.222 3.738 3.960 0.000 0.000 0.273 55 G HA3 -0.222 3.738 3.960 0.000 0.000 0.273 55 G C -0.858 174.033 174.900 -0.014 0.000 1.055 55 G CA 0.011 45.103 45.100 -0.014 0.000 0.851 55 G HN 0.497 nan 8.290 nan 0.000 0.500 56 D N -0.266 120.122 120.400 -0.020 0.000 2.303 56 D HA 0.462 5.102 4.640 0.000 0.000 0.236 56 D C 0.569 176.857 176.300 -0.021 0.000 1.068 56 D CA -0.409 53.581 54.000 -0.018 0.000 0.830 56 D CB 1.831 42.620 40.800 -0.018 0.000 1.109 56 D HN 0.168 nan 8.370 nan 0.000 0.496 57 V N 2.789 122.693 119.914 -0.015 0.000 2.421 57 V HA 0.281 4.401 4.120 0.000 0.000 0.271 57 V C 0.885 176.970 176.094 -0.016 0.000 1.031 57 V CA -0.330 61.961 62.300 -0.015 0.000 1.032 57 V CB 0.116 31.933 31.823 -0.010 0.000 1.009 57 V HN 0.415 nan 8.190 nan 0.000 0.477 58 V N 3.062 122.963 119.914 -0.021 0.000 3.145 58 V HA 0.804 4.924 4.120 0.000 0.000 0.311 58 V C -0.545 175.537 176.094 -0.019 0.000 1.238 58 V CA -1.074 61.214 62.300 -0.020 0.000 1.066 58 V CB 2.584 34.391 31.823 -0.027 0.000 1.144 58 V HN 0.635 nan 8.190 nan 0.000 0.465 59 K N 0.651 121.041 120.400 -0.017 0.000 2.295 59 K HA 0.953 5.273 4.320 0.000 0.000 0.239 59 K C -0.572 176.010 176.600 -0.030 0.000 0.991 59 K CA -0.208 56.071 56.287 -0.014 0.000 0.845 59 K CB 2.013 34.515 32.500 0.004 0.000 1.197 59 K HN 1.469 nan 8.250 nan 0.000 0.441 60 A N 0.203 122.999 122.820 -0.040 0.000 2.583 60 A HA 0.462 4.782 4.320 0.000 0.000 0.292 60 A C -1.796 175.719 177.584 -0.114 0.000 1.045 60 A CA -0.672 51.318 52.037 -0.078 0.000 0.672 60 A CB 1.400 20.350 19.000 -0.083 0.000 1.283 60 A HN 0.357 nan 8.150 nan 0.000 0.419 61 V N 1.222 121.013 119.914 -0.205 0.000 2.581 61 V HA 0.654 4.774 4.120 0.000 0.000 0.303 61 V C -0.516 175.417 176.094 -0.268 0.000 1.041 61 V CA -0.539 61.571 62.300 -0.318 0.000 0.907 61 V CB 1.825 33.214 31.823 -0.722 0.000 0.994 61 V HN 1.013 nan 8.190 nan 0.000 0.442 62 V N 7.630 127.411 119.914 -0.222 0.000 2.405 62 V HA 0.126 4.246 4.120 0.000 0.000 0.264 62 V C 1.116 177.075 176.094 -0.226 0.000 1.048 62 V CA 0.528 62.719 62.300 -0.181 0.000 0.966 62 V CB 0.870 32.624 31.823 -0.116 0.000 1.015 62 V HN 0.883 nan 8.190 nan 0.000 0.477 63 V N 2.582 122.347 119.914 -0.247 0.000 2.878 63 V HA 0.280 4.400 4.120 0.000 0.000 0.250 63 V C 0.832 176.677 176.094 -0.415 0.000 1.075 63 V CA 0.547 62.676 62.300 -0.285 0.000 1.096 63 V CB -0.652 31.015 31.823 -0.260 0.000 0.724 63 V HN 0.823 nan 8.190 nan 0.000 0.467 64 R N 0.360 120.595 120.500 -0.443 0.000 2.774 64 R HA 0.714 5.054 4.340 0.000 0.000 0.272 64 R C -0.912 175.205 176.300 -0.306 0.000 1.000 64 R CA 0.114 55.785 56.100 -0.716 0.000 0.906 64 R CB 2.010 31.717 30.300 -0.989 0.000 1.227 64 R HN 0.385 nan 8.270 nan 0.000 0.468 65 T N -2.052 112.417 114.554 -0.141 0.000 2.883 65 T HA 0.303 4.653 4.350 0.000 0.000 0.301 65 T C 0.132 174.908 174.700 0.127 0.000 1.158 65 T CA -0.968 61.142 62.100 0.016 0.000 1.007 65 T CB 2.251 71.140 68.868 0.035 0.000 1.186 65 T HN 0.517 nan 8.240 nan 0.000 0.499 66 K N 0.316 120.772 120.400 0.094 0.000 2.379 66 K HA 0.274 4.594 4.320 0.000 0.000 0.194 66 K C 0.493 177.142 176.600 0.083 0.000 1.031 66 K CA 0.370 56.719 56.287 0.104 0.000 1.037 66 K CB -0.088 32.456 32.500 0.074 0.000 0.824 66 K HN 0.496 nan 8.250 nan 0.000 0.516 67 K N 3.138 123.579 120.400 0.069 0.000 2.266 67 K HA 0.047 4.367 4.320 0.000 0.000 0.274 67 K C -0.828 175.802 176.600 0.049 0.000 1.090 67 K CA -0.458 55.854 56.287 0.041 0.000 0.925 67 K CB 0.210 32.719 32.500 0.015 0.000 1.225 67 K HN 0.189 nan 8.250 nan 0.000 0.458 68 E N 5.025 125.250 120.200 0.042 0.000 2.829 68 E HA -0.160 4.190 4.350 0.000 0.000 0.264 68 E C -0.472 176.147 176.600 0.031 0.000 0.922 68 E CA 0.708 57.130 56.400 0.037 0.000 0.960 68 E CB 0.017 29.721 29.700 0.006 0.000 0.918 68 E HN 0.514 nan 8.360 nan 0.000 0.497 69 I N 1.698 122.298 120.570 0.050 0.000 2.428 69 I HA 0.268 4.438 4.170 0.000 0.000 0.296 69 I C 0.540 176.671 176.117 0.022 0.000 0.985 69 I CA -0.938 60.386 61.300 0.040 0.000 1.260 69 I CB 0.985 39.028 38.000 0.071 0.000 1.389 69 I HN 0.213 nan 8.210 nan 0.000 0.484 70 K N 5.501 125.907 120.400 0.011 0.000 2.227 70 K HA 0.412 4.732 4.320 0.000 0.000 0.280 70 K C -0.578 176.027 176.600 0.009 0.000 1.041 70 K CA -0.871 55.419 56.287 0.005 0.000 0.905 70 K CB 1.004 33.502 32.500 -0.003 0.000 1.068 70 K HN 0.365 nan 8.250 nan 0.000 0.470 71 R N 3.211 123.715 120.500 0.008 0.000 2.340 71 R HA 0.102 4.442 4.340 0.000 0.000 0.300 71 R C -1.845 174.458 176.300 0.006 0.000 1.069 71 R CA -2.354 53.752 56.100 0.010 0.000 0.984 71 R CB 0.278 30.583 30.300 0.008 0.000 1.003 71 R HN 0.484 nan 8.270 nan 0.000 0.459 72 P HA -0.082 nan 4.420 nan 0.000 0.278 72 P C -0.648 176.654 177.300 0.004 0.000 1.366 72 P CA 0.699 63.803 63.100 0.006 0.000 0.750 72 P CB -0.230 31.475 31.700 0.008 0.000 1.271 73 D N -3.687 116.715 120.400 0.003 0.000 2.760 73 D HA 0.300 4.940 4.640 0.000 0.000 0.314 73 D C 1.287 177.586 176.300 -0.002 0.000 1.464 73 D CA -0.256 53.744 54.000 0.001 0.000 0.797 73 D CB -0.191 40.610 40.800 0.002 0.000 1.149 73 D HN 0.034 nan 8.370 nan 0.000 0.455 74 G N 0.691 109.489 108.800 -0.002 0.000 2.412 74 G HA2 -0.385 3.575 3.960 0.000 0.000 0.252 74 G HA3 -0.385 3.575 3.960 0.000 0.000 0.252 74 G C 0.737 175.633 174.900 -0.007 0.000 1.038 74 G CA 0.719 45.816 45.100 -0.005 0.000 0.628 74 G HN 1.039 nan 8.290 nan 0.000 0.531 75 S N 0.079 115.774 115.700 -0.007 0.000 2.624 75 S HA 0.834 5.304 4.470 0.000 0.000 0.263 75 S C 0.085 174.678 174.600 -0.012 0.000 1.287 75 S CA 0.813 59.005 58.200 -0.012 0.000 0.990 75 S CB 2.054 65.246 63.200 -0.013 0.000 0.950 75 S HN 2.184 nan 8.310 nan 0.000 0.561 76 A N 0.308 123.116 122.820 -0.021 0.000 2.604 76 A HA 0.726 5.047 4.320 0.000 0.000 0.295 76 A C -1.474 176.083 177.584 -0.046 0.000 1.067 76 A CA -0.654 51.370 52.037 -0.021 0.000 0.683 76 A CB 1.137 20.128 19.000 -0.016 0.000 1.281 76 A HN 0.956 nan 8.150 nan 0.000 0.407 77 I N 0.616 121.156 120.570 -0.048 0.000 2.545 77 I HA 0.757 4.927 4.170 0.000 0.000 0.292 77 I C -0.234 175.815 176.117 -0.114 0.000 1.040 77 I CA -0.430 60.790 61.300 -0.133 0.000 1.068 77 I CB 1.715 39.612 38.000 -0.171 0.000 1.251 77 I HN 0.755 nan 8.210 nan 0.000 0.424 78 R N 6.067 126.443 120.500 -0.207 0.000 2.628 78 R HA 0.620 4.960 4.340 0.000 0.000 0.288 78 R C -1.798 174.379 176.300 -0.205 0.000 0.980 78 R CA -0.404 55.650 56.100 -0.076 0.000 0.891 78 R CB 1.078 31.361 30.300 -0.028 0.000 1.188 78 R HN 0.434 nan 8.270 nan 0.000 0.450 79 F N 1.067 121.019 119.950 0.003 0.000 2.525 79 F HA 0.299 4.826 4.527 0.000 0.000 0.346 79 F C 1.095 176.900 175.800 0.008 0.000 1.072 79 F CA -0.713 57.290 58.000 0.006 0.000 1.033 79 F CB 1.103 40.107 39.000 0.006 0.000 1.324 79 F HN 0.589 nan 8.300 nan 0.000 0.491 80 D N -0.562 119.973 120.400 0.226 0.000 2.349 80 D HA 0.079 4.719 4.640 0.000 0.000 0.224 80 D C -0.669 175.696 176.300 0.110 0.000 1.029 80 D CA 0.819 54.894 54.000 0.126 0.000 0.879 80 D CB -0.122 40.734 40.800 0.094 0.000 0.906 80 D HN 0.531 nan 8.370 nan 0.000 0.528 81 D N -2.099 118.377 120.400 0.127 0.000 2.792 81 D HA 0.120 4.760 4.640 0.000 0.000 0.335 81 D C -1.266 175.061 176.300 0.045 0.000 1.353 81 D CA -0.847 53.198 54.000 0.075 0.000 0.839 81 D CB -0.024 40.811 40.800 0.057 0.000 1.396 81 D HN -0.262 nan 8.370 nan 0.000 0.479 82 N N -0.682 118.032 118.700 0.023 0.000 2.469 82 N HA 0.669 5.409 4.740 0.000 0.000 0.253 82 N C -0.902 174.582 175.510 -0.042 0.000 0.970 82 N CA -0.514 52.529 53.050 -0.011 0.000 0.940 82 N CB 1.873 40.370 38.487 0.017 0.000 1.128 82 N HN 0.653 nan 8.380 nan 0.000 0.503 83 A N 1.409 124.165 122.820 -0.106 0.000 2.320 83 A HA 0.928 5.248 4.320 0.000 0.000 0.334 83 A C -0.547 176.958 177.584 -0.132 0.000 1.147 83 A CA -0.570 51.398 52.037 -0.115 0.000 0.820 83 A CB 1.040 19.948 19.000 -0.153 0.000 1.218 83 A HN 0.629 nan 8.150 nan 0.000 0.482 84 A N 0.206 122.955 122.820 -0.117 0.000 2.532 84 A HA 0.795 5.115 4.320 0.000 0.000 0.290 84 A C -1.365 176.136 177.584 -0.140 0.000 1.143 84 A CA -0.550 51.408 52.037 -0.131 0.000 0.728 84 A CB 1.567 20.505 19.000 -0.104 0.000 1.317 84 A HN 1.381 nan 8.150 nan 0.000 0.414 85 V N 1.391 121.210 119.914 -0.159 0.000 2.569 85 V HA 0.311 4.431 4.120 0.000 0.000 0.301 85 V C -1.083 174.933 176.094 -0.130 0.000 1.044 85 V CA -0.311 61.895 62.300 -0.157 0.000 0.874 85 V CB 1.503 33.208 31.823 -0.196 0.000 1.002 85 V HN 0.718 nan 8.190 nan 0.000 0.424 86 I N 6.753 127.264 120.570 -0.097 0.000 2.598 86 I HA 0.198 4.368 4.170 0.000 0.000 0.284 86 I C 0.213 176.298 176.117 -0.052 0.000 1.140 86 I CA 0.778 62.037 61.300 -0.069 0.000 1.420 86 I CB 0.045 38.013 38.000 -0.054 0.000 1.387 86 I HN 0.283 nan 8.210 nan 0.000 0.553 87 I N 5.372 125.923 120.570 -0.033 0.000 3.133 87 I HA 0.460 4.630 4.170 0.000 0.000 0.311 87 I C -0.060 176.062 176.117 0.008 0.000 1.072 87 I CA -0.813 60.488 61.300 0.002 0.000 1.015 87 I CB 1.651 39.672 38.000 0.036 0.000 1.233 87 I HN 0.679 nan 8.210 nan 0.000 0.473 88 N N 0.702 119.415 118.700 0.022 0.000 2.362 88 N HA 0.219 4.959 4.740 0.000 0.000 0.299 88 N C 0.026 175.549 175.510 0.022 0.000 1.170 88 N CA -0.469 52.590 53.050 0.015 0.000 0.825 88 N CB 1.260 39.753 38.487 0.011 0.000 1.299 88 N HN 0.340 nan 8.380 nan 0.000 0.502 89 N N 0.442 119.150 118.700 0.014 0.000 2.096 89 N HA -0.221 4.519 4.740 0.000 0.000 0.195 89 N C 0.808 176.327 175.510 0.015 0.000 1.017 89 N CA 1.721 54.780 53.050 0.014 0.000 0.870 89 N CB -0.150 38.341 38.487 0.007 0.000 1.024 89 N HN 0.613 nan 8.380 nan 0.000 0.434 90 Q N 0.129 119.935 119.800 0.011 0.000 2.452 90 Q HA 0.047 4.387 4.340 0.000 0.000 0.214 90 Q C 0.059 176.067 176.000 0.012 0.000 0.966 90 Q CA -0.012 55.794 55.803 0.006 0.000 0.964 90 Q CB 0.242 28.980 28.738 0.002 0.000 0.992 90 Q HN 0.294 nan 8.270 nan 0.000 0.517 91 L N -0.181 121.062 121.223 0.034 0.000 4.813 91 L HA -0.264 4.076 4.340 0.000 0.000 0.434 91 L C -0.260 176.674 176.870 0.107 0.000 1.106 91 L CA 1.527 56.411 54.840 0.075 0.000 0.991 91 L CB -1.875 40.206 42.059 0.036 0.000 2.005 91 L HN 0.420 nan 8.230 nan 0.000 0.817 92 E N 1.596 121.834 120.200 0.063 0.000 2.283 92 E HA 0.345 4.695 4.350 0.000 0.000 0.271 92 E C -1.936 174.699 176.600 0.058 0.000 1.031 92 E CA -1.940 54.499 56.400 0.065 0.000 0.868 92 E CB 0.748 30.465 29.700 0.028 0.000 1.094 92 E HN 0.105 nan 8.360 nan 0.000 0.401 93 P HA -0.001 nan 4.420 nan 0.000 0.267 93 P C -0.321 176.976 177.300 -0.004 0.000 1.209 93 P CA 0.242 63.349 63.100 0.012 0.000 0.763 93 P CB 0.614 32.313 31.700 -0.001 0.000 0.816 94 R N 2.023 122.514 120.500 -0.015 0.000 2.313 94 R HA 0.131 4.471 4.340 0.000 0.000 0.199 94 R C 1.505 177.792 176.300 -0.022 0.000 0.958 94 R CA 0.206 56.298 56.100 -0.014 0.000 1.047 94 R CB 0.044 30.335 30.300 -0.014 0.000 0.955 94 R HN 0.555 nan 8.270 nan 0.000 0.481 95 G N -0.479 108.299 108.800 -0.038 0.000 2.531 95 G HA2 0.184 4.144 3.960 0.000 0.000 0.281 95 G HA3 0.184 4.144 3.960 0.000 0.000 0.281 95 G C 0.503 175.379 174.900 -0.040 0.000 1.382 95 G CA 0.151 45.222 45.100 -0.048 0.000 1.045 95 G HN 0.174 nan 8.290 nan 0.000 0.533 96 T N -3.936 110.590 114.554 -0.046 0.000 3.253 96 T HA 0.411 4.761 4.350 0.000 0.000 0.299 96 T C 0.592 175.266 174.700 -0.042 0.000 0.927 96 T CA -0.253 61.831 62.100 -0.028 0.000 0.926 96 T CB 0.367 69.234 68.868 -0.001 0.000 1.183 96 T HN 0.398 nan 8.240 nan 0.000 0.557 97 R N -0.219 120.214 120.500 -0.110 0.000 2.929 97 R HA 0.851 5.191 4.340 0.000 0.000 0.259 97 R C -1.923 174.115 176.300 -0.438 0.000 1.141 97 R CA -0.670 55.314 56.100 -0.193 0.000 0.991 97 R CB 1.600 31.851 30.300 -0.083 0.000 1.287 97 R HN 0.258 nan 8.270 nan 0.000 0.450 98 V N 1.392 120.868 119.914 -0.729 0.000 2.915 98 V HA 0.452 4.572 4.120 0.000 0.000 0.273 98 V C -2.014 173.648 176.094 -0.720 0.000 1.538 98 V CA -0.740 61.090 62.300 -0.783 0.000 0.946 98 V CB 1.552 33.169 31.823 -0.344 0.000 1.183 98 V HN 0.561 nan 8.190 nan 0.000 0.446 99 F N 4.614 124.553 119.950 -0.019 0.000 2.523 99 F HA 1.008 5.535 4.527 0.000 0.000 0.329 99 F C 0.984 176.779 175.800 -0.008 0.000 1.061 99 F CA -0.191 57.804 58.000 -0.009 0.000 0.967 99 F CB 1.452 40.448 39.000 -0.007 0.000 1.218 99 F HN 1.251 nan 8.300 nan 0.000 0.480 100 G N 1.263 110.184 108.800 0.201 0.000 2.877 100 G HA2 -0.113 3.847 3.960 0.000 0.000 0.279 100 G HA3 -0.113 3.847 3.960 0.000 0.000 0.279 100 G C -3.042 171.916 174.900 0.096 0.000 1.431 100 G CA -1.394 43.784 45.100 0.131 0.000 0.883 100 G HN 0.526 nan 8.290 nan 0.000 0.547 101 P HA 0.477 nan 4.420 nan 0.000 0.274 101 P C -0.029 177.319 177.300 0.080 0.000 1.264 101 P CA 0.561 63.769 63.100 0.180 0.000 0.795 101 P CB 0.692 32.610 31.700 0.364 0.000 1.064 102 V N -4.713 115.263 119.914 0.104 0.000 2.950 102 V HA 0.698 4.818 4.120 0.000 0.000 0.295 102 V C -0.624 175.527 176.094 0.094 0.000 1.297 102 V CA -1.480 60.782 62.300 -0.064 0.000 0.962 102 V CB 0.940 32.718 31.823 -0.075 0.000 1.081 102 V HN 0.669 nan 8.190 nan 0.000 0.432 103 A N 3.745 126.602 122.820 0.060 0.000 2.498 103 A HA 0.497 4.817 4.320 0.000 0.000 0.239 103 A C 1.238 178.882 177.584 0.100 0.000 1.068 103 A CA 0.353 52.511 52.037 0.202 0.000 0.766 103 A CB 0.139 19.244 19.000 0.176 0.000 1.003 103 A HN 1.395 nan 8.150 nan 0.000 0.497 104 R N 0.587 121.149 120.500 0.104 0.000 2.339 104 R HA -0.018 4.322 4.340 0.000 0.000 0.199 104 R C 0.187 176.527 176.300 0.067 0.000 1.018 104 R CA 1.262 57.405 56.100 0.073 0.000 1.036 104 R CB -0.117 30.220 30.300 0.062 0.000 0.899 104 R HN 0.672 nan 8.270 nan 0.000 0.473 105 E N 1.277 121.519 120.200 0.070 0.000 2.333 105 E HA -0.082 4.268 4.350 0.000 0.000 0.198 105 E C 1.588 178.240 176.600 0.087 0.000 1.007 105 E CA 0.813 57.253 56.400 0.067 0.000 0.845 105 E CB -0.112 29.623 29.700 0.059 0.000 0.766 105 E HN 0.398 nan 8.360 nan 0.000 0.507 106 L N -0.153 121.123 121.223 0.087 0.000 2.056 106 L HA -0.147 4.193 4.340 0.000 0.000 0.207 106 L C 2.550 179.533 176.870 0.187 0.000 1.078 106 L CA 1.246 56.180 54.840 0.157 0.000 0.749 106 L CB -0.327 41.782 42.059 0.083 0.000 0.901 106 L HN 0.080 nan 8.230 nan 0.000 0.433 107 R N 0.521 121.087 120.500 0.110 0.000 2.096 107 R HA -0.218 4.122 4.340 0.000 0.000 0.240 107 R C 2.262 178.597 176.300 0.057 0.000 1.139 107 R CA 2.037 58.184 56.100 0.078 0.000 0.952 107 R CB -0.188 30.143 30.300 0.052 0.000 0.854 107 R HN 0.493 nan 8.270 nan 0.000 0.436 108 E N 0.072 120.306 120.200 0.058 0.000 2.216 108 E HA -0.150 4.200 4.350 0.000 0.000 0.192 108 E C 1.140 177.762 176.600 0.038 0.000 0.988 108 E CA 0.756 57.178 56.400 0.038 0.000 0.834 108 E CB -0.010 29.712 29.700 0.035 0.000 0.772 108 E HN 0.210 nan 8.360 nan 0.000 0.479 109 K N 0.714 121.167 120.400 0.088 0.000 2.432 109 K HA 0.058 4.378 4.320 0.000 0.000 0.196 109 K C 0.812 177.384 176.600 -0.047 0.000 1.038 109 K CA 0.822 57.171 56.287 0.103 0.000 0.986 109 K CB 0.024 32.684 32.500 0.266 0.000 0.782 109 K HN 0.353 nan 8.250 nan 0.000 0.485 110 G N 1.332 110.087 108.800 -0.075 0.000 2.956 110 G HA2 -0.198 3.762 3.960 0.000 0.000 0.263 110 G HA3 -0.198 3.762 3.960 0.000 0.000 0.263 110 G C -0.343 174.198 174.900 -0.599 0.000 1.090 110 G CA -0.631 44.302 45.100 -0.278 0.000 1.185 110 G HN 0.191 nan 8.290 nan 0.000 0.566 111 F N 1.082 121.024 119.950 -0.014 0.000 2.538 111 F HA 0.295 4.822 4.527 0.000 0.000 0.390 111 F C 1.886 177.674 175.800 -0.020 0.000 1.448 111 F CA -0.772 57.217 58.000 -0.020 0.000 1.115 111 F CB 0.154 39.139 39.000 -0.025 0.000 1.268 111 F HN 0.223 nan 8.300 nan 0.000 0.515 112 M N -0.894 118.751 119.600 0.075 0.000 2.124 112 M HA -0.274 4.206 4.480 0.000 0.000 0.253 112 M C 2.286 178.618 176.300 0.054 0.000 1.077 112 M CA 1.694 57.023 55.300 0.049 0.000 1.085 112 M CB -0.925 31.682 32.600 0.011 0.000 1.320 112 M HN 0.147 nan 8.290 nan 0.000 0.404 113 K N 0.720 121.155 120.400 0.059 0.000 1.971 113 K HA -0.131 4.189 4.320 0.000 0.000 0.221 113 K C 2.078 178.702 176.600 0.040 0.000 1.050 113 K CA 1.448 57.762 56.287 0.045 0.000 0.967 113 K CB -0.818 31.714 32.500 0.053 0.000 0.733 113 K HN 0.308 nan 8.250 nan 0.000 0.445 114 I N 1.464 122.073 120.570 0.066 0.000 2.181 114 I HA -0.301 3.869 4.170 0.000 0.000 0.247 114 I C 2.508 178.623 176.117 -0.004 0.000 1.081 114 I CA 1.344 62.649 61.300 0.008 0.000 1.340 114 I CB -1.548 36.445 38.000 -0.012 0.000 1.036 114 I HN -0.072 nan 8.210 nan 0.000 0.417 115 V N 1.610 121.545 119.914 0.035 0.000 2.216 115 V HA -0.265 3.856 4.120 0.000 0.000 0.243 115 V C 2.671 178.775 176.094 0.016 0.000 1.044 115 V CA 2.411 64.727 62.300 0.027 0.000 0.995 115 V CB -1.305 30.547 31.823 0.049 0.000 0.633 115 V HN 0.563 nan 8.190 nan 0.000 0.446 116 S N 0.113 115.825 115.700 0.019 0.000 2.419 116 S HA -0.182 4.289 4.470 0.000 0.000 0.235 116 S C 1.930 176.534 174.600 0.006 0.000 1.019 116 S CA 1.667 59.875 58.200 0.014 0.000 0.982 116 S CB -0.743 62.465 63.200 0.014 0.000 0.789 116 S HN 0.460 nan 8.310 nan 0.000 0.490 117 L N 0.911 122.131 121.223 -0.005 0.000 2.395 117 L HA 0.238 4.578 4.340 0.000 0.000 0.218 117 L C 1.478 178.329 176.870 -0.031 0.000 1.130 117 L CA 0.303 55.130 54.840 -0.021 0.000 0.826 117 L CB -0.490 41.546 42.059 -0.039 0.000 0.941 117 L HN 0.435 nan 8.230 nan 0.000 0.451 118 A N 0.102 122.908 122.820 -0.024 0.000 2.332 118 A HA 0.336 4.656 4.320 0.000 0.000 0.258 118 A C -1.657 175.935 177.584 0.014 0.000 1.087 118 A CA -0.855 51.171 52.037 -0.019 0.000 0.802 118 A CB -0.178 18.814 19.000 -0.014 0.000 1.042 118 A HN 0.079 nan 8.150 nan 0.000 0.489 119 P HA 0.220 nan 4.420 nan 0.000 0.267 119 P C -0.456 176.875 177.300 0.051 0.000 1.289 119 P CA 0.491 63.621 63.100 0.050 0.000 0.866 119 P CB 0.490 32.235 31.700 0.076 0.000 1.309 120 E N -0.424 119.807 120.200 0.052 0.000 2.597 120 E HA 0.331 4.681 4.350 0.000 0.000 0.310 120 E C -2.134 174.509 176.600 0.071 0.000 0.970 120 E CA -0.524 55.913 56.400 0.062 0.000 0.819 120 E CB 1.244 30.989 29.700 0.077 0.000 1.267 120 E HN -0.312 nan 8.360 nan 0.000 0.411 121 V N 5.939 125.893 119.914 0.067 0.000 2.357 121 V HA 0.446 4.566 4.120 0.000 0.000 0.281 121 V C -0.114 176.030 176.094 0.082 0.000 1.015 121 V CA -0.483 61.864 62.300 0.078 0.000 0.827 121 V CB 0.743 32.599 31.823 0.055 0.000 1.018 121 V HN 0.688 nan 8.190 nan 0.000 0.432 122 L N 0.000 121.297 121.223 0.124 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.889 54.840 0.081 0.000 0.813 122 L CB 0.000 42.078 42.059 0.031 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502